jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticancer activity against human A549 lung cancer cells assessed as decrease in cell viability at 20 uM after 24 hrs relative to control by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(CCNC(=O)c2cc(-c3ccccc3)nn2Cc2ccc(C(C)(C)C)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL565635
- Molecule type: Small molecule
- Molecular weight: 467.61
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.15
- LogP: 5.88
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.35

## 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)(C)c1ccc(Cn2nc(-c3ccccc3)cc2C(=O)NCCc2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL567312
- Molecule type: Small molecule
- Molecular weight: 455.58
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.92
- LogP: 6.01
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against trypomastigote stage of Trypanosoma cruzi Y measured after 24 hrs using propidium iodide by neubauer chamber method
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: C=CCN1C(=O)CS/C1=N\c1sc2c(c1C(=O)OC(C)C)CCCC2
- Properties:
- ChEMBL ID: CHEMBL3828348
- Molecule type: Small molecule
- Molecular weight: 378.52
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 58.97
- LogP: 3.94
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10300; units nM; pChEMBL 4.99

## Query Molecule B
- Canonical SMILES: O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL110
- Preferred name: BENZNIDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 260.25
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.06
- LogP: 1.11
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human KB cells after 72 hrs by CellTiter 96 assay
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)c(Br)c2)NC(=O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1
- Properties:
- ChEMBL ID: CHEMBL2041198
- Preferred name: PIPESTELIDE A
- Molecule type: Small molecule
- Molecular weight: 788.58
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 140.83
- LogP: 6.46
- Rotatable bonds: 3
- 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 = 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 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: C[C@@H]1NC(=O)[C@@H](C)C/C(CO)=C/[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL2041197
- Preferred name: JASPAMIDE L
- Molecule type: Small molecule
- Molecular weight: 725.68
- Heavy atoms: 48
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 161.06
- LogP: 4.67
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of glutamate-induced calcium influx in HEK293 cells expressing human GLUK5/GLUK6 by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc(O)c(O)nc12
- Properties:
- ChEMBL ID: CHEMBL222519
- Preferred name: NBQX
- Molecule type: Small molecule
- Molecular weight: 336.29
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 169.54
- LogP: 0.75
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28000; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: N[C@@H](Cn1ccc(=O)n(Cc2ccsc2C(=O)O)c1=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL379442
- Molecule type: Small molecule
- Molecular weight: 339.33
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 144.62
- LogP: -0.77
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of receptor internalization in YFP-tagged CCK2 receptor expressed in CHO cells
- Assay cell type: CHO
- Target name: Gastrin/cholecystokinin type B receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)COCC(=O)NCCCCCCNC(=O)COCC(=O)NCCOc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
- Properties:
- ChEMBL ID: CHEMBL509524
- Molecule type: Small molecule
- Molecular weight: 786.89
- Heavy atoms: 57
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 217.89
- LogP: 1.72
- Rotatable bonds: 22
- Ring count: 4
- Aromatic rings: 3
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
- Properties:
- ChEMBL ID: CHEMBL9387
- Preferred name: L-365260
- Molecule type: Small molecule
- Molecular weight: 398.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 73.8
- LogP: 3.96
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for binding affinity utilizing cloned receptor binding assays by using [125 I]HEAT as radioligand to the human Alpha-1A adrenergic receptor
- Target name: Alpha-1A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL19826
- Molecule type: Small molecule
- Molecular weight: 482.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 136.05
- LogP: 2.07
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL2
- Preferred name: PRAZOSIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 383.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 106.95
- LogP: 1.78
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 9.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]GR113808 from 5-HT4 receptor in rat striatal membranes after 30 mins by liquid scintillation spectrometric analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Striatum
- Target name: 5-hydroxytryptamine receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCN1CCC(CNC(=O)c2cccc3[nH]cnc23)CC1
- Properties:
- ChEMBL ID: CHEMBL98734
- Molecule type: Small molecule
- Molecular weight: 314.43
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.02
- LogP: 2.8
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.86

## 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: CCCCN1CCC(CNC(=S)c2cc(Cl)cc3[nH]cnc23)CC1
- Properties:
- ChEMBL ID: CHEMBL3221572
- Molecule type: Small molecule
- Molecular weight: 364.95
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.95
- LogP: 3.99
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 10.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549/PTX cells assessed as reduction in cell viability measured after 48 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: A549/Taxol
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(CN2CCCCC2C(=O)NCCN)cc1
- Properties:
- ChEMBL ID: CHEMBL4740552
- Molecule type: Unknown
- Molecular weight: 589.73
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 104.51
- LogP: 4.9
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2700; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(CN2CC[C@@H](O)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL4742200
- Molecule type: Unknown
- Molecular weight: 505.61
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 69.62
- LogP: 5.04
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2cc3ccccc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL4163687
- Molecule type: Small molecule
- Molecular weight: 469.54
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 131.83
- LogP: 3.37
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 941.9; units nM; pChEMBL 6.03

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4161745
- Molecule type: Small molecule
- Molecular weight: 463.97
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 118.69
- LogP: 3.28
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Malonyl-CoA decarboxylase, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N1CCOCC1)N(CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL205117
- Molecule type: Small molecule
- Molecular weight: 476.42
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 53.01
- LogP: 4.5
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 43; units nM; pChEMBL 7.37
- type IC50; relation =; value 43; units nM; pChEMBL 7.37
- type IC50; relation =; value 42.66; units nM; pChEMBL 7.37

## Query Molecule B
- Canonical SMILES: OC(c1cnc(N2CCN(c3cccc(F)c3)CC2)s1)(C(F)(F)F)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1258018
- Molecule type: Small molecule
- Molecular weight: 429.36
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 39.6
- LogP: 3.92
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 8.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antioxidant activity assessed as DPPH free radical scavenging activity after 90 mins dark incubation
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1cc(O)c2cccc(O)c2n1
- Properties:
- ChEMBL ID: CHEMBL4291165
- Molecule type: Small molecule
- Molecular weight: 488.63
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 80.14
- LogP: 3.53
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.53

## 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 EC50; relation =; value 74600; units nM; pChEMBL 4.13

## Query Molecule B
- Canonical SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2
- Properties:
- ChEMBL ID: CHEMBL153
- Preferred name: TROLOX
- Molecule type: Small molecule
- Molecular weight: 250.29
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.76
- LogP: 2.49
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Escherichia coli at 50 ug/ml after 12 hrs by microbroth dilution method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=N/OCCc2ccccc2)nc(-c2ccccn2)c1
- Properties:
- ChEMBL ID: CHEMBL4791630
- Molecule type: Unknown
- Molecular weight: 333.39
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.6
- LogP: 3.75
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.38

## 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: CCCCCc1[nH]c(=O)c2cnccc2c1C
- Properties:
- ChEMBL ID: CHEMBL4755119
- Molecule type: Unknown
- Molecular weight: 230.31
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 45.75
- LogP: 2.96
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.82

## 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 KDM5A in human SK-BR-3 cells assessed as increase in H3K4me3 level up to 10 uM after 3 days by Western blot method
- Assay organism: Homo sapiens
- Target name: Lysine-specific demethylase 5A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)C3CC3)C2)[nH]n1
- Properties:
- ChEMBL ID: CHEMBL4088737
- Molecule type: Small molecule
- Molecular weight: 290.37
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.09
- LogP: 1.27
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.88

## 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: CC(C)c1cc(C(=O)N2CC[C@H](NC(=O)C3CC3)C2)[nH]n1
- Properties:
- ChEMBL ID: CHEMBL4067490
- Molecule type: Small molecule
- Molecular weight: 290.37
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.09
- LogP: 1.27
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human PRMT1 using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
- Assay organism: Homo sapiens
- Target name: Protein arginine N-methyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNCCN1CCC(C)CC1
- Properties:
- ChEMBL ID: CHEMBL3780701
- Molecule type: Small molecule
- Molecular weight: 156.27
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 15.27
- LogP: 0.94
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 48000; units nM; pChEMBL 4.32

## Query Molecule B
- Canonical SMILES: NCCN1CCC(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3780926
- Molecule type: Small molecule
- Molecular weight: 218.34
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.26
- LogP: 1.9
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Fluorescent-Based (Inhibitor) Screening Assay: Human recombinant monoamine oxidase proteins MAO-A and MAO-B were purchased from Sigma Aldrich. MAOs catalyze the oxidative deamination of 1, 2 and 3 amines. In order to monitor MAO enzymatic activities and/or their inhibition rate by inhibitor(s) of interest, a fluorescent-based (inhibitor)-screening assay was set up. 3-(2-Aminophenyl)-3-oxopropamamine (kynuramine dihydrobromide, Sigma Aldrich), a non fluorescent compound was chosen as a substrate. Kynuramine is a non-specific substrate for both MAOs activities. While undergoing oxidative deamination by MAO activities, kynuramine is converted into 4-hydroxyquinoline (4-HQ), a resulting fluorescent product.The monoamine oxidase activity was estimated by measuring the conversion of kynuramine into 4-hydroxyquinoline. Assays were conducted in 96-well black plates with clear bottom (Corning) in a final volume of 100 uL. The assay buffer was 100 mM HEPES, pH 7.5. Each experiment was performed in triplicate within the same experiment.
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(CN[C@H]2CC2c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL3651101
- Molecule type: Small molecule
- Molecular weight: 253.35
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 3.34
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4000; units nM; pChEMBL 5.4; comment 294604

## Query Molecule B
- Canonical SMILES: COc1ccccc1CN[C@H]1CC1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3651119
- Molecule type: Small molecule
- Molecular weight: 253.34
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 3.34
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.81