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 DU-145 cells assessed as inhibition of cell growth by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CCN(c2cc(Nc3ncc(C(=O)Nc4ccccc4N)s3)ncn2)CC1
- Properties:
- ChEMBL ID: CHEMBL5196257
- Molecular weight: 424.53
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 112.3
- LogP: 2.65
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5790; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: CCN1CCN(c2cc(Nc3ncc(C(=O)Nc4ccc(F)cc4N)s3)ncn2)CC1
- Properties:
- ChEMBL ID: CHEMBL5202431
- Molecular weight: 442.52
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 112.3
- LogP: 2.79
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP-14 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Matrix metalloproteinase-14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](S)CCN1C(=O)N(C)C(C)(C)C1=O)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL76222
- Preferred name: REBIMASTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 499.68
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 127.92
- LogP: 1.16
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: O=C(O)CCC(NC(=O)Cc1ccc(Br)cc1)C(=O)NCc1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL5277375
- Molecular weight: 478.3
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 138.64
- LogP: 2.57
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP2C19 by fluorescence method
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2C19
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H]1C[C@H]1c1ccccc1.N[C@H]1C[C@@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3989843
- Preferred name: TRANYLCYPROMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.39
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 52.04
- LogP: 3
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2800; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: CNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCc1nnn[nH]1
- Properties:
- ChEMBL ID: CHEMBL4463477
- Molecule type: Unknown
- Molecular weight: 378.52
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.66
- LogP: 2.45
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for the alpha -adrenergic blocking activity in vas deferens of rat
- Assay organism: Rattus norvegicus
- Assay tissue: Vas deferens
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc(C(O)C(C)N2CCC(n3c(O)nc4ccccc43)CC2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL66760
- Molecule type: Small molecule
- Molecular weight: 441.53
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 89.21
- LogP: 3.53
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 54.95; units nM; pChEMBL 7.26
- type Kd; relation =; value 16.6; units nM; pChEMBL 7.78
- type Kd; relation =; value 31.62; units nM; pChEMBL 7.5
- 3 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: COc1ccc(C(O)C(C)N2CCC(n3c(O)nc4ccccc43)CC2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL68877
- Molecule type: Small molecule
- Molecular weight: 411.5
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 79.98
- LogP: 3.52
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 7.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against HL-60 human promyelocytic leukemia
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1csc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
- Properties:
- ChEMBL ID: CHEMBL3143993
- Molecule type: Small molecule
- Molecular weight: 259.28
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 113.01
- LogP: -1
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13900; units nM; pChEMBL 4.86

## Query Molecule B
- Canonical SMILES: NC(=O)c1csc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL108358
- Preferred name: TIAZOFURIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 260.27
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 125.9
- LogP: -1.6
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to cytosolic region of SERCA1 ATP binding site in NewZealand rabbit SR vesicles assessed as conformational changes by measuring decrease in fluorescence intensity at IC50 incubated for 1 hr by FITC probe labeling based analysis
- Assay organism: Oryctolagus cuniculus
- Assay cell type: SR
- Target name: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CC1=C[C@@H]2c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O[C@@]3(c4ccc(O)cc4O)Oc4cc(O)ccc4[C@@H](C1)[C@H]23
- Properties:
- ChEMBL ID: CHEMBL4648427
- Molecule type: Unknown
- Molecular weight: 562.57
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 132.75
- LogP: 7.1
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.14

## 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)=CCC/C(C)=C/Cc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL4173326
- Molecule type: Small molecule
- Molecular weight: 424.49
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.22
- LogP: 5.45
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Lysyl oxidase homolog 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.NCc1cc(=O)c2cc(OCC(=O)O)ccc2o1
- Properties:
- ChEMBL ID: CHEMBL4449126
- Molecule type: Unknown
- Molecular weight: 285.68
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.76
- LogP: 1.14
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@H]1CCN(C(=O)c2ccc3oc(CN)cc(=O)c3c2)C1.Cl
- Properties:
- ChEMBL ID: CHEMBL4467197
- Molecule type: Unknown
- Molecular weight: 366.8
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.84
- LogP: 1.31
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCOc1cccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL4635729
- Molecule type: Unknown
- Molecular weight: 440.98
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.89
- LogP: 4.74
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 280; units nM; pChEMBL 6.55
- type EC50; relation =; value 281.84; units nM; pChEMBL 6.55
- type EC50; relation =; value 32; units nM; pChEMBL 7.5
- 1 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: COCCOc1ccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4645305
- Molecule type: Unknown
- Molecular weight: 440.98
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.89
- LogP: 4.74
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human A549 cells incubated for 48 hrs 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: COC1OC(=O)C(Cl)=C1N1CCN(C(=O)c2cc(OC(C)=O)c3c(c2)C(=O)c2cccc(OC(C)=O)c2C3=O)CC1
- Properties:
- ChEMBL ID: CHEMBL5402785
- Molecular weight: 582.95
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 145.82
- LogP: 2.05
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5740; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)N3CCN(C4=C(Cl)C(=O)OC4O[C@@H]4CC5CCC4(C)C5(C)C)CC3)cc1C2=O
- Properties:
- ChEMBL ID: CHEMBL5410043
- Molecular weight: 705.16
- Heavy atoms: 50
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 145.82
- LogP: 4.64
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human 786-0 cells at 25 uM after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: 786-0
- Target name: 786-0
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=C(C)NC(=S)NC1c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL236789
- Preferred name: MONASTROL
- Molecule type: Small molecule
- Molecular weight: 292.36
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 70.59
- LogP: 1.75
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.58

## 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: CCOC(=O)C1=C(C)NC(=O)NC1c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL444096
- Molecule type: Small molecule
- Molecular weight: 276.29
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.66
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytoprotective activity in rat INS-1E cells assessed as suppression of cytokine-induced caspase-3/7 activation after 48 hrs by luminescence assay
- Assay organism: Rattus norvegicus
- Assay cell type: INS-1E
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4cnccc34)c2O[C@H]1CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2
- Properties:
- ChEMBL ID: CHEMBL2348455
- Molecule type: Small molecule
- Molecular weight: 675.76
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 159.63
- LogP: 4.19
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4650; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3nccc4ccccc34)c2O[C@H]1CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2
- Properties:
- ChEMBL ID: CHEMBL2348451
- Molecule type: Small molecule
- Molecular weight: 675.76
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 159.63
- LogP: 4.19
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antialzheimer activity in APP-PS1 transgenic 7 month old mouse hippocampus assessed as reduction of dodecamer of amyloid beta level at 2 mg/kg, ip administered 3 times in a week for 4 weeks by immunoblot analysis
- Assay organism: Mus musculus
- Assay tissue: Hippocampus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3[C@@H](C1)C2.Cl
- Properties:
- ChEMBL ID: CHEMBL3233831
- Molecule type: Small molecule
- Molecular weight: 728.72
- Heavy atoms: 51
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 128.62
- LogP: 9.07
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.07

## 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: CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3[C@H](C1)C2.Cl
- Properties:
- ChEMBL ID: CHEMBL3233832
- Molecule type: Small molecule
- Molecular weight: 728.72
- Heavy atoms: 51
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 128.62
- LogP: 9.07
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in mouse CF1 albino assessed as inhibition of subcutaneous metrazole-induced seizure at 300 mg/kg, ip after 4 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCOc1c(C(=O)N/N=C/c2ccccc2OC)sc(C(=O)N/N=C/c2ccccc2OC)c1OCCC
- Properties:
- ChEMBL ID: CHEMBL568016
- Molecule type: Small molecule
- Molecular weight: 552.65
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 119.84
- LogP: 4.87
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.22

## 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: CCCCCCCOc1c(C(=O)N/N=C/c2ccccc2)sc(C(=O)N/N=C/c2ccccc2)c1OCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL569413
- Molecule type: Small molecule
- Molecular weight: 604.82
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 101.38
- LogP: 7.97
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Sarcoplasmic Reticulum cAMP Phosphodiesterase from canine myocardium
- Assay organism: Canis lupus familiaris
- Assay tissue: Myocardium
- Target name: Phosphodiesterase; PDE3 & PDE4
- Target type: SELECTIVITY GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CC(O)=NN=C1c1ccc(-n2ccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL440593
- Preferred name: CI-930
- Molecule type: Small molecule
- Molecular weight: 254.29
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.77
- LogP: 2.57
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: CC1(C)C(=O)Nc2ccc(C3=NNC(=O)CC3)cc21
- Properties:
- ChEMBL ID: CHEMBL38224
- Preferred name: INDOLIDAN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 257.29
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.56
- LogP: 1.53
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK4
- Target name: Cyclin-dependent kinase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(O)cc2c3c(cc4ccc(O)cc4c13)NC2=O
- Properties:
- ChEMBL ID: CHEMBL388956
- Preferred name: ARISTOLACTAM AIIIA
- Molecule type: Small molecule
- Molecular weight: 281.27
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.79
- LogP: 2.98
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: O=C1Nc2cc3c(O)cccc3c3c4c(cc1c23)OCO4
- Properties:
- ChEMBL ID: CHEMBL609040
- Molecule type: Small molecule
- Molecular weight: 279.25
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.79
- LogP: 2.99
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.85