jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against human leukocyte elastase
- Target name: Neutrophil elastase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1nc2sc(C(N)=O)c(C)c2c(=O)o1
- Properties:
- ChEMBL ID: CHEMBL153784
- Molecule type: Small molecule
- Molecular weight: 281.34
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.43
- LogP: 1.5
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 91.2; units nM; pChEMBL 7.04

## Query Molecule B
- Canonical SMILES: CCN(CC)c1nc2sc3ccccc3c2c(=O)o1
- Properties:
- ChEMBL ID: CHEMBL153687
- Molecule type: Small molecule
- Molecular weight: 274.35
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 46.34
- LogP: 3.25
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 8.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to GP2b3a receptor
- Assay organism: Homo sapiens
- Target name: Integrin alpha-IIb/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(Nc4c(NC5CC5)c(=O)c4=O)c3)cc2)C(=O)O)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL249990
- Molecule type: Small molecule
- Molecular weight: 573.67
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 141.67
- LogP: 4.17
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 47; units nM; pChEMBL 7.33

## Query Molecule B
- Canonical SMILES: Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(NC(=O)NC4CC4)c3)cc2)C(=O)O)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL10811
- Molecule type: Small molecule
- Molecular weight: 521.64
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 124.6
- LogP: 4.54
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
- Properties:
- ChEMBL ID: CHEMBL592030
- Molecule type: Small molecule
- Molecular weight: 439.55
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 111.43
- LogP: 4.79
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.12
- 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 Ki; relation >; value 1258.93; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: NCC(NC(=O)c1ccc(-c2ccncc2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1990254
- Molecule type: Small molecule
- Molecular weight: 317.39
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 68.01
- LogP: 3.18
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.76

## 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 Hepatitis C virus genotype 1b NS5B RNA-dependent RNA polymerase using [33P]ATP after 90 mins by phosphoimaging
- Assay organism: Hepatitis C virus subtype 1b
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2016761
- Preferred name: RDV-TP
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 531.2
- Heavy atoms: 33
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 13
- TPSA: 289.51
- LogP: -1.51
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5600; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2016762
- Molecule type: Small molecule
- Molecular weight: 520.22
- Heavy atoms: 32
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 265.72
- LogP: -1.01
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Genotoxicity in Salmonella typhimurium TA104 RecN2-4 harboring lux operon at 0.25 to 25 uM measured every 5 mins for 4 hrs by vitotox assay in presence of S9 liver extract
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Salmonella typhimurium
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhimurium

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(/N=N/Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL1807121
- Molecule type: Small molecule
- Molecular weight: 423.23
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 123.03
- LogP: 5.65
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.29

## 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=[N+]([O-])c1ccc(/N=N/Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3237105
- Molecule type: Small molecule
- Molecular weight: 423.23
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 123.03
- LogP: 5.65
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human PLD1 in Calu1 cells
- Assay organism: Homo sapiens
- Assay cell type: Calu-1
- Target name: Phospholipase D1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc(F)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL492558
- Molecule type: Small molecule
- Molecular weight: 448.9
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.13
- LogP: 3.72
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: C[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)c1ccc(F)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL492379
- Molecule type: Small molecule
- Molecular weight: 432.45
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.13
- LogP: 3.2
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HEK293T cells assessed as reduction in cell viability at 50 ug/ml after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: HEK-293T
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCc1cn(Cc2cc3c(nc2C)-c2ccccc2CCC3)nn1
- Properties:
- ChEMBL ID: CHEMBL4211879
- Molecule type: Small molecule
- Molecular weight: 374.53
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.6
- LogP: 5.31
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.53

## 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: Cc1cc2c(cc1C)-c1nc(C)c(Cn3cc(-c4cc5ccccc5c5ccccc45)nn3)cc1CCC2
- Properties:
- ChEMBL ID: CHEMBL4213008
- Molecule type: Small molecule
- Molecular weight: 494.64
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.6
- LogP: 7.78
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC4 (unknown origin) pre-incubated for 5 mins before fluorogenic substrate Boc-Lys (acetyl)-AMC or Boc-Lys (triflouroacetyl)-AMC addition and measured after 30 mins by fluorescence based assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 74000; units nM; pChEMBL 4.13

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)CNC(=O)c1cccc(/C=C/C(=O)NO)c1)B1O[C@@H]2[C@@H]3C[C@H](C[C@]2(C)O1)C3(C)C
- Properties:
- ChEMBL ID: CHEMBL4576202
- Molecule type: Unknown
- Molecular weight: 511.43
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 125.99
- LogP: 2.73
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human neutrophil assessed as effect on cell viability up to 20 uM after 12 hrs by microscopy
- Assay organism: Homo sapiens
- Assay cell type: Neutrophil
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@](C)(O)[C@@H]2C(=O)CCSCCCC(=N)NCCCNCCCCNCCCNC(=N)CCCSCC(=O)[C@@H]1[C@@]2(C)C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]2C[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL1275762
- Molecule type: Small molecule
- Molecular weight: 1167.62
- Heavy atoms: 81
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 14
- TPSA: 245.02
- LogP: 8.11
- Rotatable bonds: 28
- Ring count: 8
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.02

## 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@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
- Properties:
- ChEMBL ID: CHEMBL384467
- Preferred name: DEXAMETHASONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 392.47
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 1.9
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition by displacing [3H]CCK-8S against human Cholecystokinin type B receptor
- Target name: Gastrin/cholecystokinin type B receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2062154
- Preferred name: CI-988
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 614.74
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 149.62
- LogP: 4.86
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.35; units nM; pChEMBL 9.45

## Query Molecule B
- Canonical SMILES: CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL9506
- Preferred name: DEVAZEPIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 408.46
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 77.56
- LogP: 3.74
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 7.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug level in human HuH7 cells treated with 50 uM beta-D-2,6-diaminopurine nucleoside assessed as compound formation incubated for 4 hrs at 37 degC by LC-MS/MS method
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
- Properties:
- ChEMBL ID: CHEMBL3422648
- Preferred name: INX-09114
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 537.21
- Heavy atoms: 33
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 13
- TPSA: 299.1
- LogP: -1.95
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.17

## 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: C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)nc(N)nc21
- Properties:
- ChEMBL ID: CHEMBL3422649
- Molecule type: Small molecule
- Molecular weight: 536.22
- Heavy atoms: 33
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 14
- TPSA: 305.15
- LogP: -1.66
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.18

## 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: Antimicrobial activity against Aspergillus at 1000 ug after 24 to 48 hrs by well diffusion method
- Assay organism: Aspergillus
- Target name: Aspergillus
- Target type: ORGANISM
- Target organism: Aspergillus

## Reference Molecule A
- Canonical SMILES: CC(C)Cc1ccc(C(C)c2nn(CN3CCOCC3)c(=S)n2/N=C/c2ccc([N+](=O)[O-])cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1087693
- Molecule type: Small molecule
- Molecular weight: 508.65
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 90.72
- LogP: 4.84
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.18

## 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)Cc1ccc(C(C)c2nn(CN3CCOCC3)c(=S)n2/N=C/c2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1087691
- Molecule type: Small molecule
- Molecular weight: 498.1
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 47.58
- LogP: 5.59
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of pig brain GSK-3alpka/beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
- Assay organism: Sus scrofa
- Target name: Glycogen synthase kinase-3
- Target type: PROTEIN FAMILY
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: Nc1cc(-c2ccccc2)c(=O)[nH]n1
- Properties:
- ChEMBL ID: CHEMBL2348735
- Molecule type: Small molecule
- Molecular weight: 187.2
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.77
- LogP: 1.02
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8100; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1cc(-c2ccccc2)c(=O)[nH]n1
- Properties:
- ChEMBL ID: CHEMBL2348734
- Molecule type: Small molecule
- Molecular weight: 229.24
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.85
- LogP: 1.4
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human BT549 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: BT-549
- Target name: BT-549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1OCCCN1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL4541732
- Molecule type: Unknown
- Molecular weight: 441.96
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.04
- LogP: 3.86
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.52

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2170; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: O=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## 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: Eurofins cellular functional assay - Antagonist (EDNRB)
- Assay organism: Homo sapiens
- Target name: Endothelin receptor type B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1
- Properties:
- ChEMBL ID: CHEMBL4533479
- Preferred name: A-1806262
- Molecule type: Unknown
- Molecular weight: 558.68
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.33
- LogP: 5.81
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 1000; units nM; pChEMBL 6; comment Not Active
- type IC50; relation =; value 1000; units nM; pChEMBL 6; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1
- Properties:
- ChEMBL ID: CHEMBL332794
- Preferred name: A-192621
- Molecule type: Small molecule
- Molecular weight: 558.68
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.33
- LogP: 5.81
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 8.19