jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity in human A549 cells assessed as reduction in cell viability at 30 uM incubated for CellTiter-Blue cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CC[C@H]2C(=C[C@@H](O)[C@@](C)(O)[C@]2(C)C(=O)CCO)C1
- Properties:
- ChEMBL ID: CHEMBL4169821
- Molecule type: Small molecule
- Molecular weight: 282.38
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 77.76
- LogP: 1.43
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.68

## 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: C[C@H]1CC[C@H]2[C@H](C1)[C@H](Cl)[C@@H](O)[C@@](C)(O)[C@]2(C)C(=O)CCO
- Properties:
- ChEMBL ID: CHEMBL4162942
- Molecule type: Small molecule
- Molecular weight: 318.84
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 77.76
- LogP: 1.73
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of neurite outgrowth in rat PC12 cells after 5 days
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: PC-12
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCc1nc2ccc(Cc3ccc(C(=O)NO)cc3)cc2c(=O)n1CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2425970
- Molecule type: Small molecule
- Molecular weight: 427.5
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.22
- LogP: 3.91
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 9400; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc2c(=O)n(CCc3ccccc3)c(C3CC3)nc2c1)NO
- Properties:
- ChEMBL ID: CHEMBL2425963
- Molecule type: Small molecule
- Molecular weight: 375.43
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.22
- LogP: 3.04
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of eIF4E/eIF4G interaction in human CRL2813 cells assessed as downregulation of survivin mRNA expression at 30 uM after 6 hrs by RT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: CRL2813
- Target name: Eukaryotic translation initiation factor 4E
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
- Properties:
- ChEMBL ID: CHEMBL254578
- Molecule type: Small molecule
- Molecular weight: 451.29
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 117.72
- LogP: 5.12
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.29

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1ccc(C/C(=N/Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)C(=O)O)cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL3310215
- Molecule type: Small molecule
- Molecular weight: 466.31
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 143.74
- LogP: 4.7
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of binding to PCP receptor obtained from tissue homogenate preparation of fresh whole rat brain minus cerebellum
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Lysosomal Pro-X carboxypeptidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN1CCC[C@H](c2cccc(O)c2)C1
- Properties:
- ChEMBL ID: CHEMBL7393
- Molecule type: Small molecule
- Molecular weight: 219.33
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 2.98
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCCC1
- Properties:
- ChEMBL ID: CHEMBL305881
- Molecule type: Small molecule
- Molecular weight: 317.43
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 2.76
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in presence of nuclease P1 assessed as parent compound remaining level at 7 ug incubated for 2 hrs by HPLC analysis
- Assay organism: Penicillium citrinum
- Target name: Nuclease P1
- Target type: SINGLE PROTEIN
- Target organism: Penicillium citrinum

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(O)ncnc54)O[C@@H]3COP(=O)(S)O[C@H]2[C@H]1F
- Properties:
- ChEMBL ID: CHEMBL4751982
- Molecule type: Unknown
- Molecular weight: 695.52
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 16
- TPSA: 222.97
- LogP: 2.32
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.17

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3[C@@H](F)[C@H](n4cnc5c(O)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1F
- Properties:
- ChEMBL ID: CHEMBL4797965
- Molecule type: Unknown
- Molecular weight: 663.38
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 16
- TPSA: 263.43
- LogP: 0.44
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza B virus (B/HK/5/72) infected in MDCK cells assessed as virus-induced cytopathic effect after 3 days by microscopic analysis
- Assay organism: Influenza B virus
- Assay cell type: MDCK
- Target name: Influenza B virus
- Target type: ORGANISM
- Target organism: Influenza B virus

## 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 = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 72; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL1643
- Preferred name: RIBAVIRIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 244.21
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 143.72
- LogP: -3.01
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 7.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DsRed-tagged tau deltaK280 mutant C-terminal repeat domain (unknown origin) expressed in HEK293 cells pretreated with congo red and compounds for 8 hrs followed by doxycycline addition and measured after 3 days by Hoechst 33342 staining based fluorescence analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL39878
- Molecule type: Small molecule
- Molecular weight: 395.59
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 7.48
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5400; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL322970
- Molecule type: Small molecule
- Molecular weight: 359.73
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 121.57
- LogP: 2.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human ADDP cells assessed as appearance of sub-G1 cell subpopulation at compound IC50 after 24 hrs by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: ADDP
- Target name: ADDP cell line
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc2ccc(-c3ccccc3)cc2n1O
- Properties:
- ChEMBL ID: CHEMBL1688789
- Molecule type: Small molecule
- Molecular weight: 253.26
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 62.46
- LogP: 3.24
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## 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: O=C(O)c1cc2c(C(F)(F)F)cc(-c3ccccc3)cc2n1O
- Properties:
- ChEMBL ID: CHEMBL1688790
- Molecule type: Small molecule
- Molecular weight: 321.25
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 62.46
- LogP: 4.26
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting
- Assay organism: Homo sapiens
- Target name: Growth hormone secretagogue receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2ncc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
- Properties:
- ChEMBL ID: CHEMBL1956989
- Molecule type: Small molecule
- Molecular weight: 410.49
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 60.25
- LogP: 4.15
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6.7; units nM; pChEMBL 8.17

## Query Molecule B
- Canonical SMILES: Cc1nc2cnc(Oc3ccc4ncsc4c3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
- Properties:
- ChEMBL ID: CHEMBL1957001
- Molecule type: Small molecule
- Molecular weight: 449.58
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 73.14
- LogP: 4.62
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 10
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MAGL in rat eye homogenate assessed as blockage of TGAMRA-FP labelling by ABPP assay
- Assay organism: Rattus norvegicus
- Assay tissue: Eye
- Target name: Monoglyceride lipase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCc1ccc(S(=O)(=O)N2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5200684
- Molecular weight: 447.51
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 110.06
- LogP: 3.44
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.47

## 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: O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL5203286
- Molecular weight: 441.47
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 110.06
- LogP: 3.25
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells harboring EGFR assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL3353410
- Preferred name: OSIMERTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 499.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.55
- LogP: 4.51
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 900; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NCCOCCOCCOCCN2CCN(c3ccc(Nc4cc5c(N6CCC(CO)CC6)nc(Nc6ccc(F)cc6)nc5cn4)nc3)CC2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4747393
- Molecule type: Unknown
- Molecular weight: 1118.39
- Heavy atoms: 80
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 19
- TPSA: 227.82
- LogP: 6.14
- Rotatable bonds: 25
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Vibrio cholerae alpha-carbonic anhydrase preincubated for 15 mins by stopped-flow CO2 hydration assay
- Assay organism: Vibrio cholerae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1nnc(S(N)(=O)=O)s1
- Properties:
- ChEMBL ID: CHEMBL20
- Preferred name: ACETAZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 222.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: -0.86
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6.8; units nM; pChEMBL 8.17

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(C(=O)NCCNC(=O)CCN(CCC(=O)NCCNC(=O)c2ccc(S(N)(=O)=O)cc2)CCN(CCC(=O)NCCNC(=O)c2ccc(S(N)(=O)=O)cc2)CCC(=O)NCCNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3629237
- Molecule type: Small molecule
- Molecular weight: 1249.44
- Heavy atoms: 84
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 18
- TPSA: 479.92
- LogP: -4.07
- Rotatable bonds: 35
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli MC4100 Beta-Lactamase CMY-30 using cephalothin as reporter substrate
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL29
- Preferred name: PENICILLIN G
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 334.4
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.71
- LogP: 0.86
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
- Properties:
- ChEMBL ID: CHEMBL891
- Preferred name: CLOXACILLIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 435.89
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 112.74
- LogP: 2.55
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 8.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of P-gp in human KBV200 cells assessed as increase in substrate accumulation using Rho-123 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by Rho-123 accumulation assay
- Assay organism: Homo sapiens
- Assay cell type: KBv200
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CCCCCCCCCCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)/C(c2cccc3ccccc23)=C\C=C(\c2ccccc2)CN1
- Properties:
- ChEMBL ID: CHEMBL5399206
- Molecular weight: 655.88
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 87.3
- LogP: 8.18
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.21

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL6966
- Preferred name: VERAPAMIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.61
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.95
- LogP: 5.09
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Sprague-Dawley rat assessed as change in body weight at 250 mg/kg, po
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc2c(c1)OCO2)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL244458
- Molecule type: Small molecule
- Molecular weight: 268.27
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 3.02
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.69

## 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: COc1ccc(/C=C/C(=O)c2ccccc2O)cc1
- Properties:
- ChEMBL ID: CHEMBL241862
- Molecule type: Small molecule
- Molecular weight: 254.28
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 3.3
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0