UCSF

ZINC00116937

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 22 Yes

Popular Name: N-(3-Chlorophenyl)-6,7-dimethoxyquinazolin-4-amine hydrochloride N-(3-Chlorophenyl)-6,7-dimethoxy…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 153436-53-4 , 153436-53-4; 170449-18-0 , 170449-18-0 , 175178-82-2 , [170449-18-0]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.93 8.47 -10.66 1 5 0 56 315.76 4 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Purity >98% Fluorochem
Target EGFR Selleck Chemicals
Indications EGFR inhibitor KeyOrganics Bioactives
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 1276; 1 hydrogen chloride NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 1276; SALT: 1 hydrogen chloride NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 125 0.44 Binding ≤ 10μM
ABL2-1-E Tyrosine-protein Kinase ABL2 (cluster #1 Of 1), Eukaryotic Eukaryotes 125 0.44 Binding ≤ 10μM
EGFR-3-E Epidermal Growth Factor Receptor ErbB1 (cluster #3 Of 4), Eukaryotic Eukaryotes 6 0.52 Binding ≤ 10μM
F16P1-2-E Fructose-1,6-bisphosphatase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1300 0.37 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 5000 0.34 Binding ≤ 10μM
MK14-3-E MAP Kinase P38 Alpha (cluster #3 Of 3), Eukaryotic Eukaryotes 560 0.40 Binding ≤ 10μM
MKNK1-1-E MAP Kinase-interacting Serine/threonine-protein Kinase MNK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 530 0.40 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 2700 0.35 Binding ≤ 10μM
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.45 Functional ≤ 10μM
Z100492-1-O MCF10 (Normal Breast Epithelial Cells) (cluster #1 Of 1), Other Other 173 0.43 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.32 Functional ≤ 10μM
Z80037-1-O Balb/MK (cluster #1 Of 1), Other Other 100 0.45 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1982 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 1.26 0.57 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 560 0.40 Binding ≤ 1μM
MKNK1_HUMAN Q9BUB5 MAP Kinase-interacting Serine/threonine-protein Kinase MNK1, Human 530 0.40 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 125 0.44 Binding ≤ 1μM
ABL2_HUMAN P42684 Tyrosine-protein Kinase ABL2, Human 125 0.44 Binding ≤ 1μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 1.26 0.57 Binding ≤ 10μM
F16P1_HUMAN P09467 Fructose-1,6-bisphosphatase, Human 1300 0.37 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 560 0.40 Binding ≤ 10μM
MKNK1_HUMAN Q9BUB5 MAP Kinase-interacting Serine/threonine-protein Kinase MNK1, Human 530 0.40 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 125 0.44 Binding ≤ 10μM
ABL2_HUMAN P42684 Tyrosine-protein Kinase ABL2, Human 125 0.44 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 5000 0.34 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 2700 0.35 Binding ≤ 10μM
Z80037 Z80037 Balb/MK 100 0.45 Functional ≤ 10μM
EGFR_MOUSE Q01279 Epidermal Growth Factor Receptor ErbB1, Mouse 100 0.45 Functional ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 0.8 0.58 Functional ≤ 10μM
Z100492 Z100492 MCF10 (Normal Breast Epithelial Cells) 173 0.43 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1982 0.36 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 7943.28235 0.32 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
activated TAK1 mediates p38 MAPK activation
Activation of PPARGC1A (PGC-1alpha) by phosphorylation
Activation of the AP-1 family of transcription factors
ADP signalling through P2Y purinoceptor 1
CD28 co-stimulation
CD28 dependent PI3K/Akt signaling
CD28 dependent Vav1 pathway
CDO in myogenesis
Constitutive PI3K/AKT Signaling in Cancer
CTLA4 inhibitory signaling
DAP12 signaling
Downstream TCR signaling
DSCAM interactions
EGFR downregulation
EGFR interacts with phospholipase C-gamma
EGFR Transactivation by Gastrin
ERK/MAPK targets
Factors involved in megakaryocyte development and platelet production
GAB1 signalosome
Generation of second messenger molecules
Gluconeogenesis
GPVI-mediated activation cascade
GRB2 events in EGFR signaling
GRB2 events in ERBB2 signaling
Interleukin-2 signaling
KSRP destabilizes mRNA
Nef and signal transduction
Nef Mediated CD4 Down-regulation
NOD1/2 Signaling Pathway
Oxidative Stress Induced Senescence
p38MAPK events
PD-1 signaling
PECAM1 interactions
Phosphorylation of CD3 and TCR zeta chains
PI3K events in ERBB2 signaling
PIP3 activates AKT signaling
Platelet sensitization by LDL
PLCG1 events in ERBB2 signaling
Regulation of actin dynamics for phagocytic cup formation
Regulation of KIT signaling
Role of Abl in Robo-Slit signaling
SHC1 events in EGFR signaling
SHC1 events in ERBB2 signaling
Signal transduction by L1
Signaling by constitutively active EGFR
Signaling by EGFR
Signaling by ERBB2
Signaling by ERBB4
Signaling by SCF-KIT
Spry regulation of FGF signaling
Translocation of ZAP-70 to Immunological synapse
VEGFA-VEGFR2 Pathway

Analogs ( Draw Identity 99% 90% 80% 70% )