jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in wild type C57BL/6 mouse assessed as effect on BUN level in serum at 20 mg/kg, po administered for 2 weeks
- Assay organism: Mus musculus
- Assay tissue: Serum
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COC(=O)c1c(N)sc(C(=O)Nc2ccc(F)cc2)c1C
- Properties:
- ChEMBL ID: CHEMBL5630422
- Molecular weight: 308.33
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.42
- LogP: 2.82
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: COC(=O)c1c(N)sc(C(=O)Nc2ccc(O)cc2)c1C
- Properties:
- ChEMBL ID: CHEMBL5630832
- Molecular weight: 306.34
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 101.65
- LogP: 2.38
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal GST-tagged human PDE1 expressed in baculovirus infected sf9 cells using [3H]cAMP as substrate measured after 30 mins by scintillation proximity assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Phosphodiesterase 1
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1ccc(NC(=O)CN2CCN(C)CC2)cc1-c1nc(CC)c(CC)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4462192
- Molecule type: Unknown
- Molecular weight: 441.58
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.56
- LogP: 2.54
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3640; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
- Properties:
- ChEMBL ID: CHEMBL192
- Preferred name: SILDENAFIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 474.59
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 113.42
- LogP: 1.61
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human PI4KCbeta (M1 to M828 residues) expressed in mammalian expression system by Kinomescan assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4-kinase beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL4102855
- Molecule type: Small molecule
- Molecular weight: 412.38
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 115.41
- LogP: 0.6
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 27000; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
- Properties:
- ChEMBL ID: CHEMBL521851
- Preferred name: PICTILISIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 513.65
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 107.55
- LogP: 2.15
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV-1 harboring RT Y181C mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect incubated for 5 days by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cnc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
- Properties:
- ChEMBL ID: CHEMBL5612631
- Molecular weight: 640.77
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 160.53
- LogP: 5.33
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 202; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1cnc(NC2CCN(Cc3ccc(S(=O)(=O)NC)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
- Properties:
- ChEMBL ID: CHEMBL5613254
- Molecular weight: 654.79
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 146.54
- LogP: 5.59
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 7.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Powassan virus 24 infected in PEK cells assessed as inhibition of viral plaque formation after 1 hr by gentian violet staining assay
- Assay organism: Powassan virus
- Assay cell type: PEK
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCOc1ccccc1N1CSC2=C(C#N)C(c3cccc(OCc4ccccc4)c3)CC(=O)N2C1
- Properties:
- ChEMBL ID: CHEMBL2431266
- Molecule type: Small molecule
- Molecular weight: 497.62
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 65.8
- LogP: 5.88
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: COc1ccc(N2CSC3=C(C#N)C(c4ccc(OCc5ccc(Cl)cc5)cc4)CC(=O)N3C2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL2431265
- Molecule type: Small molecule
- Molecular weight: 548.06
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 75.03
- LogP: 6.16
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus (A/WSN/67/05(H3N2)) infected in MDCK cells as reduction in plaque formation
- Assay organism: H3N2 subtype
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
- Properties:
- ChEMBL ID: CHEMBL222813
- Preferred name: ZANAMIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 332.31
- Heavy atoms: 23
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 198.22
- LogP: -3.58
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 280; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL674
- Preferred name: OSELTAMIVIR CARBOXYLATE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 284.36
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 101.65
- LogP: 0.81
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Tyrosine-protein kinase SYK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)NCC(C)(C)CN(C)C)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL254992
- Molecule type: Small molecule
- Molecular weight: 615.8
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 144.14
- LogP: 3.3
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL451523
- Molecule type: Small molecule
- Molecular weight: 617.77
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 121.89
- LogP: 6.06
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of KMO in rat microglia cells
- Assay organism: Rattus norvegicus
- Target name: Kynurenine 3-monooxygenase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(-c2ccc(F)c(F)c2)ncn1
- Properties:
- ChEMBL ID: CHEMBL3407905
- Molecule type: Small molecule
- Molecular weight: 236.18
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.08
- LogP: 2.12
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 86; units nM; pChEMBL 7.07

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc(-c2ccc(OC3CC3)c(Cl)c2)ncn1
- Properties:
- ChEMBL ID: CHEMBL3407922
- Molecule type: Small molecule
- Molecular weight: 290.71
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.31
- LogP: 3.04
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.14
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: YEATS domain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)c1ccc2c(c1)nc(C(F)F)n2[C@H]1CCN(CC2(O)CCCCC2)C[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL5434894
- Molecular weight: 448.56
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.39
- LogP: 4.3
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 297; units nM; pChEMBL 6.53
- type Kd; relation =; value 45; units nM; pChEMBL 7.35

## Query Molecule B
- Canonical SMILES: CCNC(=O)c1ccc2c([C@H]3CCN(CC4(O)CCOCC4)C[C@@H]3C)c(C)nn2c1
- Properties:
- ChEMBL ID: CHEMBL5439842
- Molecular weight: 414.55
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.1
- LogP: 2.36
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against mouse B16-F10 cells implanted in C57 mouse assessed as induction of cell necrosis by measuring reduction in live cells at 1 mg, IT administered once daily for 3 consecutive days starting from day 5 post inoculation and measured after 10 to 14 days by hematoxylin-eosin staining based assay
- Assay organism: Mus musculus
- Assay cell type: B16-F10
- Target name: B16-F10
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@](C)(NC(=O)[C@H](CC(C)C)NC(=O)CN)CCC/C=C\CCC[C@@](C)(C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5089200
- Molecule type: Unknown
- Molecular weight: 1162.53
- Heavy atoms: 82
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 14
- TPSA: 439.16
- LogP: -0.56
- Rotatable bonds: 28
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@](CC(C)C)(NC(=O)[C@H](CC(C)C)NC(=O)CN)CCC/C=C\CCC[C@@](CCCCN)(C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5087132
- Molecule type: Unknown
- Molecular weight: 1261.71
- Heavy atoms: 89
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 15
- TPSA: 465.18
- LogP: 0.58
- Rotatable bonds: 34
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse serum BChE
- Assay organism: Mus musculus
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(c2cccc(O)c2)CCCCN(CCCCCCCCCCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
- Properties:
- ChEMBL ID: CHEMBL406885
- Molecule type: Small molecule
- Molecular weight: 590.94
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 46.94
- LogP: 9.58
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 74; units nM; pChEMBL 7.13

## Query Molecule B
- Canonical SMILES: CC[C@@]1(c2cccc(O)c2)CCCCN(CCCCCCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
- Properties:
- ChEMBL ID: CHEMBL258935
- Molecule type: Small molecule
- Molecular weight: 534.83
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 46.94
- LogP: 8.02
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SKBR3
- Assay organism: Homo sapiens
- Assay cell type: SK-BR-3
- Target name: SK-BR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL109480
- Preferred name: TANESPIMYCIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 585.7
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 166.28
- LogP: 2.54
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: O=C(N[C@@H]1c2ccccc2-c2c(-c3nc4cnccc4[nH]3)cccc21)c1ccnc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL1917878
- Molecule type: Small molecule
- Molecular weight: 442.48
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 99.35
- LogP: 5
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-SR141716A from recombinant human CB1 receptor expressed in CHO cells membrane incubated for 90 mins
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CC[C@H](NC(=O)c2cc3cccnc3n(CCOCCF)c2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL5177464
- Molecular weight: 375.44
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.22
- LogP: 2.69
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 780; units nM; pChEMBL 6.11

## Query Molecule B
- Canonical SMILES: O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL5186632
- Molecular weight: 431.51
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.99
- LogP: 4.28
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 8.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to his tagged BRDT bromodomain (unknown origin) assessed as dissociation constant by SPR method
- Assay organism: Homo sapiens
- Target name: Bromodomain testis-specific protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(C(F)F)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL5414263
- Molecular weight: 492.98
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.37
- LogP: 6.16
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3920; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL1957266
- Molecule type: Small molecule
- Molecular weight: 457
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.37
- LogP: 5.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Escherichia coli beta-glucuronidase in Balb/cJ mouse feces using pNPG as substrate at 3 mg/kg, po for 5 days measured on day 5 post last dose after 1 hr
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Nc2nc3ccccc3c3[nH]nc(N)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL4103626
- Molecule type: Small molecule
- Molecular weight: 289.34
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 79.62
- LogP: 3.75
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Nc1n[nH]c2c1c(Nc1ccc(F)cc1)nc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL4062030
- Molecule type: Small molecule
- Molecular weight: 293.31
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 79.62
- LogP: 3.58
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1