jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT116 cells assessed as reduction in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL1173445
- Preferred name: LARGAZOLE
- Molecule type: Small molecule
- Molecular weight: 622.88
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 126.82
- LogP: 5.03
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44; units nM; pChEMBL 7.36

## Query Molecule B
- Canonical SMILES: CCCCCCCC(=O)SCC/C(F)=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL4470483
- Molecule type: Unknown
- Molecular weight: 640.87
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 126.82
- LogP: 5.33
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC3 cells after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL23236
- Preferred name: BETULIN
- Molecule type: Small molecule
- Molecular weight: 442.73
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 7
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17900; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL503523
- Molecule type: Small molecule
- Molecular weight: 750.97
- Heavy atoms: 53
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 195.6
- LogP: 2.81
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
- Assay organism: Homo sapiens
- Assay cell type: K-562, COLO 205, SK-N-BE(2) and MV-4-11
- Target name: Mitogen-activated protein kinase 15
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
- Properties:
- ChEMBL ID: CHEMBL91829
- Preferred name: RUBOXISTAURIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 468.56
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.5
- LogP: 3.51
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.46

## 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 Kd; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2nc[nH]c3nccc2-3)CC1
- Properties:
- ChEMBL ID: CHEMBL2325741
- Preferred name: CAPIVASERTIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 428.92
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 120.16
- LogP: 2.1
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PMA-induced NETosis in human neutrophils at 25 uM preincubated for 30 mins followed by PMA stimulation and measured after 3 hrs by Hoechst 33242 staining based fluorescence microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: Neutrophil
- Target name: Neutrophil
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)N1C(=O)C(NCCCN(C)C)=C(c2cn(C)c3ccccc23)C1=O.Cl
- Properties:
- ChEMBL ID: CHEMBL4533018
- Molecule type: Unknown
- Molecular weight: 404.94
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.58
- LogP: 2.63
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.57

## 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: CCOC(=O)c1ccc(NC2CCCCC2)c(N)c1
- Properties:
- ChEMBL ID: CHEMBL3633556
- Molecule type: Small molecule
- Molecular weight: 262.35
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 64.35
- LogP: 3.19
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human NPY4 receptor in HEK293 cells by inhibition of forskolin-stimulated cAMP synthesis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Neuropeptide Y receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL413871
- Molecule type: Protein
- Molecular weight: 2299.73
- Heavy atoms: 166
- Hydrogen bond donors: 34
- Hydrogen bond acceptors: 25
- TPSA: 970.97
- LogP: -3.67
- Rotatable bonds: 71
- Ring count: 9
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 230; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2371911
- Molecule type: Unknown
- Molecular weight: 1724.06
- Heavy atoms: 124
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 20
- TPSA: 758.86
- LogP: -3.82
- Rotatable bonds: 55
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H](-)-CGP-12177 from adrenergic beta1 receptor by cell based assay
- Target name: Beta-1 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1c(F)cccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL2011220
- Molecule type: Small molecule
- Molecular weight: 416.41
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 143.71
- LogP: 1.55
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(OCCCF)cc1
- Properties:
- ChEMBL ID: CHEMBL2011217
- Molecule type: Small molecule
- Molecular weight: 430.48
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 115.64
- LogP: 2.45
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 9.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of EGFR-del19 mutant in mouse BaF3 cells assessed as inhibition of ERK phosphorylation at 10 to 1000 nM incubated for 6 hrs by Western blotting analysis
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
- Properties:
- ChEMBL ID: CHEMBL3545311
- Preferred name: BRIGATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 584.11
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 85.86
- LogP: 5.09
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.35

## 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: COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
- Properties:
- ChEMBL ID: CHEMBL3397300
- Molecule type: Small molecule
- Molecular weight: 529.03
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 82.62
- LogP: 5.4
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human TYK2 assessed as inhibition of substrate phosphorylation measured every 5 mins for 30 mins by LANCE Ultra kinase assay
- Assay organism: Homo sapiens
- Target name: Non-receptor tyrosine-protein kinase TYK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
- Properties:
- ChEMBL ID: CHEMBL603469
- Preferred name: LESTAURTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 439.47
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 88.65
- LogP: 3.47
- Rotatable bonds: 1
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL3622820
- Preferred name: ITACITINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 553.52
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 119.62
- LogP: 3.6
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells assessed as inhibition of cell growth incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)O)c2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL1241855
- Preferred name: RIGOSERTIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 451.5
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 120.39
- LogP: 2.8
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.53

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

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

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NC(=O)CCC(=O)NO)c2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL5563126
- Molecular weight: 508.55
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 149.49
- LogP: 2.53
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Analgesic activity in CD1 mouse at 0.5 mg/kg, ip by radiant tail-flick test
- Assay organism: Mus musculus
- Assay tissue: Tail
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(OC1=NCCN1)c1ccccc1C1CC1
- Properties:
- ChEMBL ID: CHEMBL576623
- Molecule type: Small molecule
- Molecular weight: 230.31
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.62
- LogP: 2.6
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.87

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: C=CCc1ccccc1C(C)OC1=NCCN1
- Properties:
- ChEMBL ID: CHEMBL570973
- Molecule type: Small molecule
- Molecular weight: 230.31
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.62
- LogP: 2.45
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human A549 cells assessed as caspase 3 activation at 5 to 10 uM incubated for 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(OCC#Cc2ccccc2)c(CN(CC[C@H](N)C(=O)O)Cc2cc(C(C)(C)C)ccc2OCC#Cc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL5572948
- Molecular weight: 670.89
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.02
- LogP: 7.95
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.15

## 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: N[C@@H](CCN(Cc1ccccc1OCC#Cc1ccc(Cl)cc1)Cc1ccccc1OCC#Cc1ccc(Cl)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5570488
- Molecular weight: 627.57
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.02
- LogP: 6.66
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly ADP-ribose onto histone proteins by colorimetric analysis in presence of GSH and GSTP1
- Assay organism: Homo sapiens
- Target name: Poly [ADP-ribose] polymerase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL201616
- Molecule type: Small molecule
- Molecular weight: 348.41
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 78.09
- LogP: 1.56
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30.5; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL521686
- Preferred name: OLAPARIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 434.47
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.37
- LogP: 2.35
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human FRbeta expressed in Chinese Hamster MTXRII-OuaR2-4 R2 cells assessed as reduction in cell proliferation after 96 hrs by CellTiter-blue assay
- Assay organism: Homo sapiens
- Assay cell type: R2
- Target name: Folate receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2sc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4790375
- Molecule type: Unknown
- Molecular weight: 464.53
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 175.47
- LogP: 1.85
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.75; units nM; pChEMBL 8.76

## Query Molecule B
- Canonical SMILES: Nc1nc2sc(CCCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)cc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4783397
- Molecule type: Unknown
- Molecular weight: 478.55
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 175.47
- LogP: 2.24
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 8.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant full length C-terminal GST tagged human HDAC2 expressed in baculovirus infected Sf9 insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorescence based microtiter plate reader assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCc5ccc(/C=C/C(=O)Nc6ccccc6N)cc5)cc34)C21
- Properties:
- ChEMBL ID: CHEMBL5088430
- Molecule type: Unknown
- Molecular weight: 587.66
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.69
- LogP: 6.27
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42000; units nM; pChEMBL 4.38

## Query Molecule B
- Canonical SMILES: CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCc5ccc(/C=C/C(=O)NO)cc5)cc34)C21
- Properties:
- ChEMBL ID: CHEMBL5073322
- Molecule type: Unknown
- Molecular weight: 512.54
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 97.9
- LogP: 4.55
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.85