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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.72	-4.23	-22.26	3	7	0	105	246.194	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.26	-6.98	-63.95	2	7	-1	108	245.186	2	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
BP	150°	Fluorochem
purity	9.500000000000000e+001	Enamine Building Blocks Enamine Building Blocks
Purity	98%	Fluorochem
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : F-5003; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE CRYSTALLINE POWDER	NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: F-5003; SUPPLIER_COMMENTS: WHITE CRYSTALLINE POWDER	NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY-1-E	Thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	7300	0.42	Binding ≤ 10μM
Z80064-6-O	CCRF-CEM (T-cell Leukemia) (cluster #6 Of 9), Other	Other	500	0.52	Functional ≤ 10μM
Z80101-2-O	COLO 320DM (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other	Other	650	0.51	Functional ≤ 10μM
Z80120-3-O	DLD-1 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other	Other	92	0.58	Functional ≤ 10μM
Z80164-4-O	HT-1080 (Fibrosarcoma Cells) (cluster #4 Of 6), Other	Other	120	0.57	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	45	0.61	Functional ≤ 10μM
Z80208-1-O	L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other	Other	2	0.72	Functional ≤ 10μM
Z80268-2-O	MKN-28 (Gastric Epithelial Carcinoma Cells) (cluster #2 Of 2), Other	Other	120	0.57	Functional ≤ 10μM
Z80269-3-O	MKN-45 (Gastric Adenocarcinoma Cells) (cluster #3 Of 3), Other	Other	3500	0.45	Functional ≤ 10μM
Z80347-2-O	NUGC-3 (Gastric Carcinoma Cells) (cluster #2 Of 2), Other	Other	15	0.64	Functional ≤ 10μM
Z80525-2-O	SW48 (cluster #2 Of 2), Other	Other	130	0.57	Functional ≤ 10μM
Z80532-1-O	T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other	Other	120	0.57	Functional ≤ 10μM
Z80682-9-O	A549 (Lung Carcinoma Cells) (cluster #9 Of 11), Other	Other	1000	0.49	Functional ≤ 10μM
Z80686-1-O	AZ-521 Cell Line (cluster #1 Of 1), Other	Other	50	0.60	Functional ≤ 10μM
Z81048-1-O	TSU (Prostatic Carcinoma Cells) (cluster #1 Of 2), Other	Other	58	0.60	Functional ≤ 10μM
Z81121-1-O	KKLS Cell Line (cluster #1 Of 1), Other	Other	760	0.50	Functional ≤ 10μM
Z81137-1-O	L929 (Fibroblast Cells) (cluster #1 Of 2), Other	Other	7700	0.42	Functional ≤ 10μM
Z81170-4-O	LNCaP (Prostate Carcinoma) (cluster #4 Of 5), Other	Other	69	0.59	Functional ≤ 10μM
Z81330-1-O	SNU- (cluster #1 Of 1), Other	Other	3	0.70	Functional ≤ 10μM
Z81335-3-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other	Other	49	0.60	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TYSY_MOUSE	P07607	Thymidylate Synthase, Mouse	20	0.63	Binding ≤ 1μM
TYSY_MOUSE	P07607	Thymidylate Synthase, Mouse	20	0.63	Binding ≤ 10μM
Z80682	Z80682	A549 (Lung Carcinoma Cells)	1000	0.49	Functional ≤ 10μM
Z80686	Z80686	AZ-521 Cell Line	50	0.60	Functional ≤ 10μM
Z80064	Z80064	CCRF-CEM (T-cell Leukemia)	2	0.72	Functional ≤ 10μM
Z80101	Z80101	COLO 320DM (Colon Adenocarcinoma Cells)	650	0.51	Functional ≤ 10μM
Z80120	Z80120	DLD-1 (Colon Adenocarcinoma Cells)	92	0.58	Functional ≤ 10μM
Z81335	Z81335	HCT-15 (Colon Adenocarcinoma Cells)	49	0.60	Functional ≤ 10μM
Z80164	Z80164	HT-1080 (Fibrosarcoma Cells)	120	0.57	Functional ≤ 10μM
Z81121	Z81121	KKLS Cell Line	760	0.50	Functional ≤ 10μM
Z80193	Z80193	L1210 (Lymphocytic Leukemia Cells)	0.5	0.77	Functional ≤ 10μM
Z80208	Z80208	L5178Y (Lymphoma Cells)	0.76	0.75	Functional ≤ 10μM
Z81137	Z81137	L929 (Fibroblast Cells)	7700	0.42	Functional ≤ 10μM
Z81170	Z81170	LNCaP (Prostate Carcinoma)	69.2	0.59	Functional ≤ 10μM
Z80268	Z80268	MKN-28 (Gastric Epithelial Carcinoma Cells)	120	0.57	Functional ≤ 10μM
Z80269	Z80269	MKN-45 (Gastric Adenocarcinoma Cells)	3500	0.45	Functional ≤ 10μM
Z80347	Z80347	NUGC-3 (Gastric Carcinoma Cells)	15	0.64	Functional ≤ 10μM
Z81330	Z81330	SNU-	3.3	0.70	Functional ≤ 10μM
Z80525	Z80525	SW48	130	0.57	Functional ≤ 10μM
Z80532	Z80532	T-24 (Bladder Carcinoma Cells)	120	0.57	Functional ≤ 10μM
Z81048	Z81048	TSU (Prostatic Carcinoma Cells)	58	0.60	Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
E2F mediated regulation of DNA replication	Mus musculus (TYSY_MOUSE)
G1/S-Specific Transcription	Mus musculus (TYSY_MOUSE)
Pyrimidine biosynthesis	Mus musculus (TYSY_MOUSE)

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

Synonyms (12)
Vendors (14)
Annotations (10)
Representations (2)
Notes (5)
Targets (21)
Clustered (20)
Reactome (3)
Rings (0)
Analogs (5)