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: Inhibition of alpha-amylase (unknown origin)
- Assay organism: Homo sapiens
- Target name: Alpha amylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1coc2ccccc2c1=O)c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5188327
- Molecular weight: 331.33
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.46
- LogP: 3.04
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 3.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 128100; units nM; pChEMBL 3.89

## Query Molecule B
- Canonical SMILES: O=C(N/N=C/c1coc2ccc(O)cc2c1=O)c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5189931
- Molecular weight: 347.33
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 107.69
- LogP: 2.74
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 3.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antibacterial activity against Staphylococcus aureus ATCC 25923 assessed as bacterial growth inhibition
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC(C)=CCc1cc(C[C@@]2(C(=O)O)OC(=O)C(OC(C)(C)[C@@H](O)Cc3cc(C[C@@]4(C(=O)O)OC(=O)C(O)=C4c4ccc(O)cc4)ccc3O)=C2c2ccc(O)cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL5201393
- Molecular weight: 836.84
- Heavy atoms: 61
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 13
- TPSA: 257.81
- LogP: 5.64
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: CCOC(=O)[C@]1(Cc2ccc(O)c(CC3OC3(C)C)c2)OC(=O)C(O)C1c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL5169845
- Molecular weight: 456.49
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 125.82
- LogP: 2.36
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 4.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of P-gp in human CMEC/D3 cells using calcein-AM as substrate after 30 mins by flow cytometric analysis
- Assay organism: Homo sapiens
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(OC(=O)CCCSSCCCC(=O)OC[C@@H]2C=C[C@H](n3cnc4c(NC5CC5)nc(N)nc43)C2)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL4591618
- Molecule type: Unknown
- Molecular weight: 1056.43
- Heavy atoms: 73
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 215.92
- LogP: 8.55
- Rotatable bonds: 24
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 590; units nM; pChEMBL 6.23

## Query Molecule B
- Canonical SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
- Properties:
- ChEMBL ID: CHEMBL1323
- Preferred name: DARUNAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 547.67
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 140.42
- LogP: 2.38
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human UM-UC-3 cells assessed as decrease in cell viability after 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: UMUC3
- Target name: UMUC3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)c(-c2ccc([C@@H](C)CN(C)C)cc2)c2c1[nH]c(=O)c1sccc12
- Properties:
- ChEMBL ID: CHEMBL3672369
- Molecule type: Small molecule
- Molecular weight: 392.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 56.33
- LogP: 5.09
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: Cc1cc(O)c(-c2ccc([C@@H](C)CN)cc2)c2c1[nH]c(=O)c1sccc12
- Properties:
- ChEMBL ID: CHEMBL3672295
- Molecule type: Small molecule
- Molecular weight: 364.47
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 79.11
- LogP: 4.49
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 8.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of DNA damage in human MES-SA/Dx5 cells assessed as increase in comet-tail length by alkaline comet assay
- Assay organism: Homo sapiens
- Assay cell type: MES-SA/Dx5
- Target name: MES-SA/Dx5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1cccc2c(S(=O)(=O)NCCN/N=N/c3ccc4ncnc(Nc5cccc(Cl)c5)c4c3)cccc12
- Properties:
- ChEMBL ID: CHEMBL606413
- Molecule type: Small molecule
- Molecular weight: 575.1
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 123.97
- LogP: 5.81
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.11

## 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: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Hb in rat plasma at 2.5 x 10' -6 to 15 x 10' -6 mmol/l by fluorescence emission spectroscopy
- Assay organism: Rattus norvegicus
- Assay tissue: Plasma
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[C@H](C[C@](O)(CC(=O)O)C1OC1(C)C)C1=C2C[C@H](O)[C@@H]3[C@H](CCC4C(C)(C)C(=O)CC[C@@]43C)[C@@]2(C)CC1
- Properties:
- ChEMBL ID: CHEMBL2074634
- Molecule type: Small molecule
- Molecular weight: 516.72
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 107.36
- LogP: 5.29
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.33

## 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(=O)O[C@H]([C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)C(C)(C)O
- Properties:
- ChEMBL ID: CHEMBL3121587
- Molecule type: Small molecule
- Molecular weight: 532.76
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.06
- LogP: 5.37
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: L02
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(C(C)(C)C#N)nc1
- Properties:
- ChEMBL ID: CHEMBL5204586
- Molecular weight: 443.51
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 96.07
- LogP: 5.62
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.38

## 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: C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)C(=O)CC[C@]4(C)C3=C[C@H](O)[C@]12C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4445649
- Molecule type: Unknown
- Molecular weight: 424.67
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 6.9
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of AMPK at 10 uM
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCc1cc(N2CCNCC2)nc2sc(C(N)=O)c(N)c12
- Properties:
- ChEMBL ID: CHEMBL568922
- Molecule type: Small molecule
- Molecular weight: 319.43
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 97.27
- LogP: 1.34
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.79

## 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: CCCc1cc(N2CCC(N)CC2)nc2sc(C(N)=O)c(N)c12
- Properties:
- ChEMBL ID: CHEMBL578601
- Molecule type: Small molecule
- Molecular weight: 333.46
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 111.26
- LogP: 1.86
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human His6-tagged SIRT2 expressed in Escherichia coli BL21(DE3) assessed as inhibition of ZMAL conversion to ZML after 4 hrs by fluorescence assay
- Assay organism: Homo sapiens
- Target name: NAD-dependent protein deacetylase sirtuin-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL380797
- Preferred name: SIRTINOL
- Molecule type: Small molecule
- Molecular weight: 394.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.69
- LogP: 5.79
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46000; units nM; pChEMBL 4.34

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL265502
- Preferred name: SURAMIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 1297.3
- Heavy atoms: 86
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 17
- TPSA: 483.75
- LogP: 6.74
- Rotatable bonds: 16
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested against the effect of substance P antagonist on the release of growth hormone from pituitary cells in rat
- Assay organism: Rattus norvegicus
- Assay cell type: Pituitary gland cell
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL105462
- Molecule type: Protein
- Molecular weight: 873.03
- Heavy atoms: 64
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 9
- TPSA: 300.89
- LogP: 1.03
- Rotatable bonds: 23
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38; units nM; pChEMBL 7.42

## Query Molecule B
- Canonical SMILES: CNC(=O)[C@@H](Cc1ccc(F)cc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
- Properties:
- ChEMBL ID: CHEMBL330989
- Molecule type: Small molecule
- Molecular weight: 546.69
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 95.74
- LogP: 3.85
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 7.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(-c2ccc3ccccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3763914
- Molecule type: Small molecule
- Molecular weight: 283.35
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 60.16
- LogP: 3.15
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.69; units nM; pChEMBL 9.16

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(-c2cnc3ccccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3764628
- Molecule type: Small molecule
- Molecular weight: 284.34
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 73.05
- LogP: 2.55
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 8.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TNKS1/TNKS2 (unknown origin) expressed in HEK293 cells assessed as reduction in Wnt-signaling measured after 24 hrs by dual-glo luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Tankyrase 1/2
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1)c1ccnc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL4646640
- Molecule type: Unknown
- Molecular weight: 482.94
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 111.37
- LogP: 4
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.05; units nM; pChEMBL 10.32

## Query Molecule B
- Canonical SMILES: N#Cc1ccc2c(c1)oc(=O)n2[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1
- Properties:
- ChEMBL ID: CHEMBL4634877
- Molecule type: Unknown
- Molecular weight: 469.89
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 115.42
- LogP: 4.28
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 6.56
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Cathepsin B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)Oc1cc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc1C21OC(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL386350
- Molecule type: Small molecule
- Molecular weight: 531.5
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 131.27
- LogP: 4.94
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.15

## 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: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(C)O)C(=O)N[C@H]1CCOC1O
- Properties:
- ChEMBL ID: CHEMBL201990
- Molecule type: Small molecule
- Molecular weight: 572.68
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 158.25
- LogP: 1.89
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human FXR expressed in CV-1 cells assessed as inhibition of CDCA-induced transactivation after 24 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: CV-1
- Target name: Bile acid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC/C(=C/CC/C(C)=C/CC[C@@]1(C)C=Cc2cc(O)cc(C)c2O1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1668778
- Preferred name: (S)-SARGACHROMENOL
- Molecule type: Small molecule
- Molecular weight: 424.58
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.76
- LogP: 7.13
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17000; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: C/C=C1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL402063
- Preferred name: E-GUGGULSTERONE
- Molecule type: Small molecule
- Molecular weight: 312.45
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 4.64
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2C19
- Target name: Cytochrome P450 2C19
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C(CCCN)(c2ccccc2)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL2022997
- Molecule type: Small molecule
- Molecular weight: 315.46
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 5.07
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3200; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL228814
- Preferred name: ISPINESIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 517.07
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.22
- LogP: 5.59
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 4.61