jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human ATAD2 BRD assessed as dissociation constant by isothermal titration calorimetry
- Assay organism: Homo sapiens
- Target name: ATPase family AAA domain-containing protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5555070
- Molecular weight: 2561.03
- Heavy atoms: 180
- Hydrogen bond donors: 44
- Hydrogen bond acceptors: 36
- TPSA: 1173.59
- LogP: -15.58
- Rotatable bonds: 95
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.69
- QED: 0.01

## 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; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5561085
- Molecular weight: 2517.94
- Heavy atoms: 177
- Hydrogen bond donors: 45
- Hydrogen bond acceptors: 37
- TPSA: 1199.61
- LogP: -16.32
- Rotatable bonds: 94
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: Aurora kinase B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](Oc5ccc(F)cc5)C[C@H]4CO)cc3)nn3cccc23)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL1822642
- Molecule type: Small molecule
- Molecular weight: 588.67
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 132.7
- LogP: 4.25
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 78; units nM; pChEMBL 7.11

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](O)[C@@H](F)C4)cc3)nn3cccc23)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL1822648
- Molecule type: Small molecule
- Molecular weight: 482.55
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 123.47
- LogP: 2.61
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at mu opioid receptor in guinea pig ileum
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL373572
- Molecule type: Protein
- Molecular weight: 588.71
- Heavy atoms: 40
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 205.74
- LogP: -1.04
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.65; units nM; pChEMBL 8.78

## Query Molecule B
- Canonical SMILES: NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL220327
- Molecule type: Protein
- Molecular weight: 588.71
- Heavy atoms: 40
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 205.74
- LogP: -1.04
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 8.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human OX2R expressed in CHO-K1 cells assessed as increase in intracellular calcium
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Orexin receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(CCCC(=O)N(C)C)ccc4OC)cc32)c1
- Properties:
- ChEMBL ID: CHEMBL5422867
- Molecular weight: 607.77
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 105.25
- LogP: 4.99
- Rotatable bonds: 12
- Ring count: 4
- 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 = 5.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1015; units nM; pChEMBL 5.99

## Query Molecule B
- Canonical SMILES: COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(CCC(=O)N(C)C)ccc4OC)cc32)c1
- Properties:
- ChEMBL ID: CHEMBL5410302
- Molecular weight: 593.75
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 105.25
- LogP: 4.6
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity against alpha-1 adrenergic receptor in rat cerebral cortex tissue using [3H]WB-4101 as radioligand; IA-Inactive
- Assay tissue: Cerebral cortex
- Target name: Adrenergic receptor alpha-1
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1CN(C2=NS(=O)(=O)c3ccccc32)CCN1
- Properties:
- ChEMBL ID: CHEMBL113126
- Molecule type: Small molecule
- Molecular weight: 265.29
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 78.84
- LogP: -0.43
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.69

## 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 IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: c1ccc2c(N3CCNCC3)nsc2c1
- Properties:
- ChEMBL ID: CHEMBL1154
- Preferred name: BENZISOTHIAZOLE-3-YL-PIPERAZINE
- Molecule type: Small molecule
- Molecular weight: 219.31
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 28.16
- LogP: 1.71
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to 5HT2A receptor
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC(Oc2cc(F)c(CNC(=O)[C@@H]3CCCN3)cc2F)CC1
- Properties:
- ChEMBL ID: CHEMBL1091106
- Molecule type: Small molecule
- Molecular weight: 366.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 50.36
- LogP: 3.68
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 13.7; units nM; pChEMBL 7.86

## Query Molecule B
- Canonical SMILES: COc1cc(OC2CCC(C)(C)CC2)c(F)cc1CNC(=O)[C@@H]1CCCN1
- Properties:
- ChEMBL ID: CHEMBL1091105
- Molecule type: Small molecule
- Molecular weight: 378.49
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 59.59
- LogP: 3.55
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to Bcl-XL (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Bcl-2-like protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cn(Cc2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4073167
- Molecule type: Small molecule
- Molecular weight: 727.63
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 140.41
- LogP: 7.42
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 710; units nM; pChEMBL 6.15

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)c1cn(Cc2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc12)C(=O)NS(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4069319
- Molecule type: Small molecule
- Molecular weight: 614.17
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 97.27
- LogP: 6.66
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of equine serum BChE by Ellman's method
- Assay organism: Equus caballus
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCOc1cnc2c3c(cccc13)C(=O)c1ccccc1-2
- Properties:
- ChEMBL ID: CHEMBL1770201
- Molecule type: Small molecule
- Molecular weight: 346.43
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.43
- LogP: 4.17
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1486; units nM; pChEMBL 5.83

## Query Molecule B
- Canonical SMILES: O=C1c2ccccc2-c2nccc3c(OCCN4CCCCC4)ccc1c23
- Properties:
- ChEMBL ID: CHEMBL1770205
- Molecule type: Small molecule
- Molecular weight: 358.44
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.43
- LogP: 4.31
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against human KMS-11 cells xenografted in NOD-SCID mouse assessed as tumor growth inhibition at 7.5 mg/kg, ip administered every other day measured at day 17 post-tumor implantation by caliper analysis
- Assay organism: Homo sapiens
- Assay cell type: KMS-11
- Target name: KMS-11
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@H](O)CC(O)(C(F)(F)F)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3819473
- Molecule type: Small molecule
- Molecular weight: 484.52
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.36

## 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[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](O)CC(O)(C(F)(F)F)C(F)(F)F)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4866940
- Molecule type: Unknown
- Molecular weight: 484.52
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 5.82
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
- Assay organism: Homo sapiens
- Assay cell type: BHK
- Target name: Metabotropic glutamate receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)Oc1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL2023622
- Molecule type: Small molecule
- Molecular weight: 358.4
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.25
- LogP: 4.15
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 950; units nM; pChEMBL 6.02

## Query Molecule B
- Canonical SMILES: Cc1c(-c2ccnc3ccccc23)cnn1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2023452
- Molecule type: Small molecule
- Molecular weight: 285.35
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.71
- LogP: 4.4
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Ras-related protein Rab-8A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 23301.2; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 2.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of 10 uM [gamma33P]ATP by radiometric method
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL221959
- Preferred name: TOFACITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 312.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.91
- LogP: 1.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.93

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: N#CC(C#N)=Cc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
- Properties:
- ChEMBL ID: CHEMBL4125719
- Molecule type: Small molecule
- Molecular weight: 382.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 107.22
- LogP: 5.11
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 6.73
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Vinculin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 358.93; units nM; pChEMBL 6.45

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human P2Y2R expressed in human Jurkat cells assessed as inhibition of UTP-activated intracellular calcium mobilization by fluo-3AM dye based fluorescence assay
- Assay organism: Homo sapiens
- Target name: P2Y purinoceptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(Cn2cc(C3c4ccccc4C=Cc4ccccc43)c(=S)[nH]c2=O)o1
- Properties:
- ChEMBL ID: CHEMBL4067621
- Molecule type: Small molecule
- Molecular weight: 442.5
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.23
- LogP: 4.91
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1258.93; units nM; pChEMBL 5.9

## Query Molecule B
- Canonical SMILES: O=C(O)Cc1cccc(Cn2cc(C3c4ccccc4C=Cc4ccccc43)c(=S)[nH]c2=O)c1
- Properties:
- ChEMBL ID: CHEMBL4067715
- Molecule type: Small molecule
- Molecular weight: 466.56
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.09
- LogP: 5.25
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at CCR2 assessed as inhibition of CCL2-stimulated THP-1 cell chemotaxis in presence of 1% human serum
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: C-C chemokine receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(Nc1cc(Cl)ccc1Cn1nnnc1C1CC1)c1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL2207080
- Molecule type: Small molecule
- Molecular weight: 458.76
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.77
- LogP: 4.36
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL2207081
- Molecule type: Small molecule
- Molecular weight: 417.71
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.88
- LogP: 4.09
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7