jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as reduction in cell proliferation after 96 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCO[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OCCOC
- Properties:
- ChEMBL ID: CHEMBL4538238
- Molecule type: Unknown
- Molecular weight: 678.01
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 66.02
- LogP: 8.78
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6800; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(NC(=O)Oc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4558896
- Molecule type: Unknown
- Molecular weight: 647.9
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.93
- LogP: 8.66
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of COX-1 (unknown origin) in platelet rich plasma assessed as inhibition of arachidonic acid-induced TXB2 formation incubated for 5 mins prior to arachidonic acid challenge measured for 5 mins by aggregometric analysis
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Prostaglandin G/H synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2noc(C)c2-c2ccccc2)o1
- Properties:
- ChEMBL ID: CHEMBL2380867
- Molecule type: Small molecule
- Molecular weight: 239.27
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.17
- LogP: 4.22
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4300; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: Cc1onc(-c2ccc(Cl)o2)c1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL363228
- Molecule type: Small molecule
- Molecular weight: 259.69
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.17
- LogP: 4.56
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human MIA PaCa-2 cells assessed as cell growth inhibition at 5 uM measured after 3 days by Prestoblue assay
- Assay organism: Homo sapiens
- Assay cell type: MIA PaCa-2
- Target name: MIA PaCa-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL3970001
- Molecule type: Small molecule
- Molecular weight: 868.46
- Heavy atoms: 61
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 172.03
- LogP: 8.66
- Rotatable bonds: 13
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.08

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: NCc1ccc(OCCCc2sc(-c3ccc4c(c3)/C(=N/Nc3nc5ccccc5s3)CCC4)nc2C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL3342187
- Molecule type: Small molecule
- Molecular weight: 583.74
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 122.72
- LogP: 6.74
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCC1CO1
- Properties:
- ChEMBL ID: CHEMBL3401494
- Molecule type: Small molecule
- Molecular weight: 333.35
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.25
- LogP: 2.6
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.51

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text metabolite_detected

## Query Molecule B
- Canonical SMILES: Cc1cc(=O)oc2cc(N(Cc3ccccc3[N+](=O)[O-])N=O)ccc12
- Properties:
- ChEMBL ID: CHEMBL5083218
- Molecule type: Unknown
- Molecular weight: 339.31
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 106.02
- LogP: 3.7
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
- Assay organism: Homo sapiens
- Target name: Cathepsin D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NCCC(F)(F)F)cc(N3CCCCC3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4454293
- Molecule type: Unknown
- Molecular weight: 654.77
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 102.93
- LogP: 5.59
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 580; units nM; pChEMBL 6.24

## Query Molecule B
- Canonical SMILES: COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NCC(C)(C)O)cc(N3CCCCC3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4533511
- Molecule type: Unknown
- Molecular weight: 630.83
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 123.16
- LogP: 4.41
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CYP2E1 in human liver microsomes assessed as reduction in formation of chlorzoxazone to 6-Hydroxy chlorzoxazone at 50 uM preincubated for 30 mins followed by substrate addition measured after 15 mins in presence of NADPH by UPLC-MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 2E1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O
- Properties:
- ChEMBL ID: CHEMBL4205236
- Molecule type: Small molecule
- Molecular weight: 805.78
- Heavy atoms: 57
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 19
- TPSA: 252.75
- LogP: 1.03
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O)[C@]4(C)O
- Properties:
- ChEMBL ID: CHEMBL502742
- Molecule type: Small molecule
- Molecular weight: 867.85
- Heavy atoms: 62
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 19
- TPSA: 252.75
- LogP: 2.16
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Insecticidal activity against Phytophthora capsici assessed as inhibition of mycelial growth by measuring perpendicular colony diameter at 25 to 2000 ug/ml after 8 days
- Assay organism: Phytophthora capsici
- Target name: Phytophthora capsici
- Target type: ORGANISM
- Target organism: Phytophthora capsici

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(Cl)nc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL2447891
- Preferred name: 2,6-DICHLOROISONICOTINIC ACID
- Molecule type: Small molecule
- Molecular weight: 192
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.19
- LogP: 2.09
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CSC(=O)c1cccc2nnsc12
- Properties:
- ChEMBL ID: CHEMBL425055
- Preferred name: ACIBENZOLAR-S-METHYL
- Molecule type: Small molecule
- Molecular weight: 210.28
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 42.85
- LogP: 2.19
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Plasmodium falciparum recombinant falcipain-2 by microtiter plate spectrofluorimetry
- Assay organism: Plasmodium falciparum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N
- Properties:
- ChEMBL ID: CHEMBL374508
- Preferred name: E-64
- Molecule type: Small molecule
- Molecular weight: 357.41
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 172.43
- LogP: -1.46
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4cccc(C)c4)nc4ccccc34)cc2)ncn1
- Properties:
- ChEMBL ID: CHEMBL549403
- Molecule type: Small molecule
- Molecular weight: 525.59
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 123.17
- LogP: 5.06
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human F-36P cells
- Assay organism: Homo sapiens
- Assay cell type: F-36P
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@H](C)C[C@@H](N(C)C(=O)OC(C)(C)C)C2)n1
- Properties:
- ChEMBL ID: CHEMBL1765750
- Molecule type: Small molecule
- Molecular weight: 466.59
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 125.29
- LogP: 3.73
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)Nc3ccccc3)CC[C@H]2C)n1
- Properties:
- ChEMBL ID: CHEMBL1765738
- Molecule type: Small molecule
- Molecular weight: 456.55
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 124.85
- LogP: 3.89
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi Tulahuen trypomastigote forms infected in mouse L929 cells after 96 hrs by chlorophenol red-beta-D-galactopyranoside dye based assay
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: Clc1ccc2c(NCCCN3CCCCC3)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL14498
- Molecule type: Small molecule
- Molecular weight: 303.84
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 4.18
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38200; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: Cl.Clc1ccc2[nH]c(CNCc3ccccc3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL4067684
- Molecule type: Small molecule
- Molecular weight: 307.22
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 27.82
- LogP: 4.53
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Potassium-transporting ATPase alpha chain 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](/C=C/C(=O)OCCN(C)C)[C@@]1(C)CCC2C(CC[C@@H]3C[C@@H](O)CC[C@]23C)C1=O
- Properties:
- ChEMBL ID: CHEMBL321090
- Molecule type: Small molecule
- Molecular weight: 433.63
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 66.84
- LogP: 4.24
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: CC[C@H](C1=CC(=O)OC1)[C@@]1(C)CCC2C(CC[C@@H]3C[C@@H](O)CC[C@]23C)C1
- Properties:
- ChEMBL ID: CHEMBL318786
- Molecule type: Small molecule
- Molecular weight: 360.54
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 4.88
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Kinase Assay: In vitro kinase assays with immunoprecipitated proteins (or recombinant CAK complexes) were performed as follows. Kinase reactions were performed in 25 μL of final volume of reaction buffer (50 mM Hepes, pH 7.5, 150 mM NaCl, 10 mM MgCl2, 5% glycerol, 25 μM ATP, and 10 μCi of [γ-32P]ATP). Each reaction contained 1 μg of RNAP II. Incubation was at 30° C. for 30-45 min. Reactions were terminated by addition of 5 μL of 5×SDS-PAGE sample buffer and incubated at 95° C. for 5 min. Reactions were analyzed by SDS-PAGE, and the dried gel was exposed to film or PhosphorImager plate.
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 7/ cyclin H
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4c[nH]c5ccccc45)n3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5988632
- Molecular weight: 531.62
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: 5.68
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 391; units nM; pChEMBL 6.41; comment 958867
- type IC50; relation =; value 550; units nM; pChEMBL 6.26; comment 958886

## Query Molecule B
- Canonical SMILES: CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4303287
- Molecule type: Small molecule
- Molecular weight: 566.07
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: 6.33
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against mouse S180 cells by MTT assay
- Assay organism: Mus musculus
- Assay cell type: CCRF S-180
- Target name: CCRF S-180
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(CCO)CC[C@@H]1C(C(=O)O)=CC[C@@H]2C(C)(C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL466997
- Molecule type: Small molecule
- Molecular weight: 500.63
- Heavy atoms: 35
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 156.91
- LogP: 1.44
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.28

## 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(CCO)CC[C@@H]1C(C(=O)O)=CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL459699
- Molecule type: Small molecule
- Molecular weight: 338.49
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 3.62
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-dexamethasone from recombinant full length human glucocorticoid receptor expressed in baculovirus infected insect cells incubated overnight by liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Target name: Glucocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13
- Properties:
- ChEMBL ID: CHEMBL1095097
- Preferred name: EPLERENONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 414.5
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 82.2
- LogP: 3.12
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 53800; units nM; pChEMBL 4.27

## Query Molecule B
- Canonical SMILES: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL1393
- Preferred name: SPIRONOLACTONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 416.58
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 60.44
- LogP: 4.85
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.22