jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT116 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCCCSC(=S)N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL1778039
- Molecule type: Small molecule
- Molecular weight: 562.56
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 62.75
- LogP: 5.18
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18040; units nM; pChEMBL 4.74

## Query Molecule B
- Canonical SMILES: CN1CCN(C(=S)SCCCOc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL1778035
- Molecule type: Small molecule
- Molecular weight: 506.07
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 53.52
- LogP: 5.2
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant mouse Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -70 mV holding potential measured after 600 secs by manual patch clamp electrophysiology assay
- Assay organism: Mus musculus
- Target name: Sodium channel protein type 9 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: N[C@H]1CC[C@@H](CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL4078268
- Molecule type: Small molecule
- Molecular weight: 418.95
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 97.11
- LogP: 3.67
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.5; units nM; pChEMBL 8.12

## Query Molecule B
- Canonical SMILES: CN1C(C)(C)CC(Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1(C)C
- Properties:
- ChEMBL ID: CHEMBL4064193
- Molecule type: Small molecule
- Molecular weight: 461.03
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 74.33
- LogP: 4.8
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Metabotropic glutamate receptor 6 agonist activity to influence forskolin stimulated c-AMP formation in rat non neuronal cells
- Assay cell type: neuronal
- Target name: Metabotropic glutamate receptor 6
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NC(C(=O)O)c1ccc(P(=O)(O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL277475
- Molecule type: Small molecule
- Molecular weight: 231.14
- Heavy atoms: 15
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 120.85
- LogP: -0.43
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4700; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: N[C@@H](CCP(=O)(O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL33567
- Molecule type: Small molecule
- Molecular weight: 183.1
- Heavy atoms: 11
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 120.85
- LogP: -1.03
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Phytotoxicity against Gossypium hirsutum (cotton) seedlings assessed as moderate darkening measured under dark conditions at 100 uM
- Assay organism: Gossypium hirsutum
- Target name: Gossypium hirsutum
- Target type: ORGANISM
- Target organism: Gossypium hirsutum

## Reference Molecule A
- Canonical SMILES: CC(Cl)/C=C/C(=O)N(Cc1ccc(Cl)cc1)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL2269208
- Molecule type: Small molecule
- Molecular weight: 314.26
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 4.51
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.56

## 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(Cl)/C=C/C(=O)N(Cc1ccc(C(F)(F)F)cc1)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL2269169
- Molecule type: Small molecule
- Molecular weight: 347.81
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 4.87
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of bone calcium mobilization in vitamin D-deficient Sprague-Dawley rat assessed as serum calcium level at 87 pmol, ip administered as 4 consecutive daily doses measured after 24 hrs post last dose by spectrometry relative to 1alpha,25-(OH)2D3
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)C(=C)CCC4(O)CCCC4)CC[C@@H]23)C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4634924
- Molecule type: Unknown
- Molecular weight: 454.7
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 6.41
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.41

## 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: C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)C(=C)CCC(C)C)CC[C@@H]23)C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4640423
- Molecule type: Unknown
- Molecular weight: 412.66
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 6.76
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)NCCNC(=O)CN)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
- Properties:
- ChEMBL ID: CHEMBL2010914
- Molecule type: Small molecule
- Molecular weight: 597.89
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 110.52
- LogP: 5.77
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20200; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL169
- Preferred name: URSOLIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 456.71
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 7.09
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against acute leukemia patient-derived bone marrow cells assessed as reduction in cell viability after 24 hrs
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(C2=NN(C(C)=O)C(c3ccc(Br)cc3)C2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4451024
- Molecule type: Unknown
- Molecular weight: 433.3
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 60.36
- LogP: 4.17
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31000; units nM; pChEMBL 4.51

## Query Molecule B
- Canonical SMILES: COc1cc(C2=NN(C(C)=O)C(c3ccc4ccccc4c3)C2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4437544
- Molecule type: Unknown
- Molecular weight: 404.47
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 60.36
- LogP: 4.56
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-H1975 cells assessed as reduction in cell viability incubated for 72 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1975
- Target name: NCI-H1975
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/C(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL4752824
- Molecule type: Unknown
- Molecular weight: 513.65
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.55
- LogP: 4.9
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 496; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: C=C(F)C(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL4557772
- Molecule type: Unknown
- Molecular weight: 517.61
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.55
- LogP: 4.81
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human neutrophils assessed as reduction in cell viability at 30 uM incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Neutrophil
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C1O/C(=C\c2ccc(O)c(Br)c2)C(c2ccc(O)c(Br)c2)=C1C(=O)c1ccco1
- Properties:
- ChEMBL ID: CHEMBL3585716
- Molecule type: Small molecule
- Molecular weight: 532.14
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.97
- LogP: 5.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.26

## 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: O=C1O/C(=C\c2ccc(O)c(Br)c2)C(c2cc(Br)c(O)c(Br)c2)=C1C(=O)c1ccc(O)c(Br)c1
- Properties:
- ChEMBL ID: CHEMBL3585711
- Molecule type: Small molecule
- Molecular weight: 715.97
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.06
- LogP: 7.09
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Nav1.7 expressed in HEK cells by whole-cell patch-clamp technique
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium channel protein type 9 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ncccc1-c1cc(C(=O)NS(C)(=O)=O)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3341976
- Molecule type: Small molecule
- Molecular weight: 514.91
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.59
- LogP: 5.3
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35; units nM; pChEMBL 7.46

## Query Molecule B
- Canonical SMILES: CC1(COc2ccc(-n3nc(C4CC4)c4cc(C(=O)NS(C)(=O)=O)ccc43)cn2)CC1
- Properties:
- ChEMBL ID: CHEMBL3341978
- Molecule type: Small molecule
- Molecular weight: 440.53
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.18
- LogP: 3.17
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Coxsackievirus B4 infected in african green monkey Vero cells assessed as reduction of virus-induced cytopathic effect at 10 to 100 ug/ml
- Assay organism: Coxsackievirus B4
- Assay cell type: Vero
- Target name: Coxsackievirus B4
- Target type: ORGANISM
- Target organism: Coxsackievirus B4

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)N(CCOCP(=O)(O)O)Cn2ccc(=O)[nH]c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL558105
- Molecule type: Small molecule
- Molecular weight: 433.38
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 159
- LogP: -0.35
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.36

## 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: Cc1ccc(S(=O)(=O)N(CCOCP(=O)(O)O)Cn2cc(C)c(=O)[nH]c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL562907
- Molecule type: Small molecule
- Molecular weight: 447.41
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 159
- LogP: -0.05
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.36

## 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 bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
- Assay organism: Bos taurus
- Target name: Glucosylceramidase
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
- Properties:
- ChEMBL ID: CHEMBL5593098
- Molecular weight: 269.77
- Heavy atoms: 17
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 92.95
- LogP: -0.6
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 160; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: CCCCCCCCCC[C@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
- Properties:
- ChEMBL ID: CHEMBL5592010
- Molecular weight: 339.9
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 92.95
- LogP: 1.35
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 7.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Suppression of TGF-beta-1-stimulated rat HSC-T6 cells activation assessed as reduction in Col-1 levels at 10 to 80 nM preincubated with TGFbeta-1 followed by compound addition and measured after 24 to 48 hrs by ELISA
- Assay organism: Rattus norvegicus
- Assay cell type: HSC-T6
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1c2cc(F)cc(F)c2N(c2cccc(F)c2)C2c3[nH]c4ccc(O)cc4c3CCN12
- Properties:
- ChEMBL ID: CHEMBL5203347
- Molecular weight: 435.41
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 59.57
- LogP: 5.14
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.44

## 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: CC(=O)Oc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2cc(F)cc(F)c2N(c2cccc(F)c2)C31
- Properties:
- ChEMBL ID: CHEMBL5187355
- Molecular weight: 477.44
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.64
- LogP: 5.36
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in albino CF-1 mouse assessed as protection against 6 Hz psychomotor seizure at 100 mg/kg, ip after 0.25 hrs by minimal clonic seizure test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Oc2ccc(/C=N/NC(=S)Nc3ccc(Br)cc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1933911
- Molecule type: Small molecule
- Molecular weight: 440.37
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.65
- LogP: 5.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.3

## 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: S=C(N/N=C/c1ccc(Oc2ccc(Br)cc2)cc1)Nc1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL1934072
- Molecule type: Small molecule
- Molecular weight: 505.24
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.65
- LogP: 6.32
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at angiotensin AT1 receptor in rat aorta
- Assay organism: Rattus norvegicus
- Assay tissue: Aorta
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL1069
- Preferred name: VALSARTAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 435.53
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 112.07
- LogP: 4.16
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.7; units nM; pChEMBL 8.57

## Query Molecule B
- Canonical SMILES: CCCCc1nc2cccnc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL158725
- Molecule type: Small molecule
- Molecular weight: 409.5
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.17
- LogP: 4.67
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 9.22