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Popular Name: 1-[(1S,4S,5S)-1-(4-cyanophenyl)-4-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3 1-[(1S,4S,5S)-1-(4-cyanophenyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCHR1-1-E Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.32 Binding ≤ 10μM
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 6100 0.19 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 50 0.26 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 1.2 0.32 Binding ≤ 1μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 1.2 0.32 Binding ≤ 10μM
CP2CJ_HUMAN P33261 Cytochrome P450 2C19, Human 6100 0.19 ADME/T ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 50 0.26 ADME/T ≤ 10μM

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) 5.29 14.34 -49.69 2 6 1 64 544.617 8 ↓
Hi High (pH 8-9.5) 5.29 11.97 -12.21 1 6 0 63 543.609 8 ↓
Hi High (pH 8-9.5) 5.29 14.24 -59.45 2 6 1 64 544.617 8 ↓

Parameters Provided:

ring.id = 370105
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 370105 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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