jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in nucleus of human PC3 cells by live cell imaging analysis
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3780251
- Molecule type: Small molecule
- Molecular weight: 1486.49
- Heavy atoms: 102
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 16
- TPSA: 436.35
- LogP: 4.33
- Rotatable bonds: 36
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 1
- Fraction Csp3: 0.33
- 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4637043
- Molecule type: Unknown
- Molecular weight: 1214.43
- Heavy atoms: 87
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 13
- TPSA: 349.72
- LogP: 3.46
- Rotatable bonds: 30
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 1
- Fraction Csp3: 0.37
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase 2
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL374721
- Molecule type: Small molecule
- Molecular weight: 381.49
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.85
- LogP: 2.85
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 526; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CC#N)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL408967
- Molecule type: Small molecule
- Molecular weight: 404.53
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 102.41
- LogP: 3.66
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as beta-arrestin2 recruitment measured after 90 mins by PathHunter assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: G-protein coupled receptor 55
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](Nc1cnc(-c2cncc(CC(F)(F)F)c2)cn1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL5428306
- Molecular weight: 376.36
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.7
- LogP: 4.96
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6.2; units nM; pChEMBL 8.21

## Query Molecule B
- Canonical SMILES: C[C@@H](Nc1ncc(-c2cncc(S(C)(=O)=O)c2)cn1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL5415218
- Molecular weight: 372.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.84
- LogP: 3.25
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells assessed as growth inhibition after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(=O)n1c2ccccc2c2cc(-c3ccc4ccccc4c3)nnc21
- Properties:
- ChEMBL ID: CHEMBL3331202
- Molecule type: Small molecule
- Molecular weight: 337.38
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.78
- LogP: 5.06
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4440; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: CC(=O)n1c2ccccc2c2cc(-c3ccc[nH]3)nnc21
- Properties:
- ChEMBL ID: CHEMBL3331204
- Molecule type: Small molecule
- Molecular weight: 276.3
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.57
- LogP: 3.24
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human TE32 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: RD
- Target name: RD
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC#N)[C@H](C(C)(C)[C@@H](C)OC(C)=O)CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4214552
- Molecule type: Small molecule
- Molecular weight: 539.8
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.39
- LogP: 7.89
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42540; units nM; pChEMBL 4.37

## Query Molecule B
- Canonical SMILES: C=C(C=O)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C(C#N)=C(C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4208353
- Molecule type: Small molecule
- Molecular weight: 491.72
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 67.16
- LogP: 7.06
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against gefitinib-sensitive human HCC827 cells bearing EGFR del E746_A750 mutant after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCC827
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3237930
- Molecule type: Small molecule
- Molecular weight: 568.12
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 95.09
- LogP: 5.1
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 249; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: CCOC(=O)N1CCN(CCC(=O)Nc2cccc(Oc3nc(Nc4ccc(N5CCN(C)CC5)cc4OC)ncc3Cl)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL3237935
- Molecule type: Small molecule
- Molecular weight: 653.18
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 124.63
- LogP: 4.53
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 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: CCOC(=O)c1c(C)oc2nc(Nc3ccccc3)nc(N3CCC(C)CC3)c12
- Properties:
- ChEMBL ID: CHEMBL1270677
- Molecule type: Small molecule
- Molecular weight: 394.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 80.49
- LogP: 4.69
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 800; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1c(C)oc2nc(Nc3cccc(C)c3)nc(NC(C)C)c12
- Properties:
- ChEMBL ID: CHEMBL1271191
- Molecule type: Small molecule
- Molecular weight: 368.44
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 89.28
- LogP: 4.58
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [125I]echistatin binding to integrin alphaVbeta3 receptor
- Assay organism: Homo sapiens
- Target name: Integrin alpha-V/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL212414
- Molecule type: Small molecule
- Molecular weight: 444.45
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 120.74
- LogP: 3.02
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: CCOc1ccc(/N=C2/S/C(=C\c3ccc(N(C)C)cc3)C(=O)N2CC)cc1
- Properties:
- ChEMBL ID: CHEMBL212315
- Molecule type: Small molecule
- Molecular weight: 395.53
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 45.14
- LogP: 4.78
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ratio
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to recombinant human 15N-labelled MMP12 catalytic domain (Gly106 to Gly263 residues) expressed in Escherichia coli BL21 Codon Plus cells assessed as ratio of peak intensities of L212 and I220 in bound versus the unbound form at 10 uM by 1D-1H NMR analysis
- Assay organism: Homo sapiens
- Target name: Macrophage metalloelastase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@@H](C(=O)N[C@H](Cc1ccccc1)C(=O)NO)C1Cc2ccccc2C1
- Properties:
- ChEMBL ID: CHEMBL4761691
- Molecule type: Unknown
- Molecular weight: 572.66
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 145.86
- LogP: 1.84
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.16

## 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 Ratio; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL4788685
- Molecule type: Unknown
- Molecular weight: 622.72
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 145.86
- LogP: 3.34
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proximity assay
- Assay organism: Homo sapiens
- Target name: Retinol-binding protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CCOc1ccccc1C(C)(C)C)C(=O)Nc1ccccc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3359005
- Molecule type: Small molecule
- Molecular weight: 370.45
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.87
- LogP: 4.23
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 64.8; units nM; pChEMBL 7.19

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(NC(=O)N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)c(C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL3359020
- Molecule type: Small molecule
- Molecular weight: 496.51
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 103.78
- LogP: 4.46
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 6.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human A549 cells at 50 uM after 18 hrs by propidium iodide staining-based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CC(CCc2cccnc2)Oc2c(Br)cc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL3354201
- Molecule type: Small molecule
- Molecular weight: 366.64
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.19
- LogP: 4.46
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.8

## 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: Cc1noc(CCC2CC(=O)c3cc(Cl)cc(Br)c3O2)n1
- Properties:
- ChEMBL ID: CHEMBL3354214
- Molecule type: Small molecule
- Molecular weight: 371.62
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.22
- LogP: 3.76
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)CSc3nnc(-c5ccc(Br)cc5)o3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4873804
- Molecule type: Unknown
- Molecular weight: 711.54
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 13
- TPSA: 137.67
- LogP: 5.56
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2540; units nM; pChEMBL 5.59

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytostatic effect against human MDA-MB-231 cells assessed as morphological changes upto 300 uM
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CC(=O)Nc1cc2nc(CN(C)C)[nH]c2c2c(=O)c3ccccc3oc12
- Properties:
- ChEMBL ID: CHEMBL258857
- Molecule type: Small molecule
- Molecular weight: 393.45
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 94.47
- LogP: 2.38
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.51

## 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: O=C(CN1CCCC1)Nc1cc2nc(CN3CCCC3)[nH]c2c2c(=O)c3ccccc3oc12
- Properties:
- ChEMBL ID: CHEMBL408951
- Molecule type: Small molecule
- Molecular weight: 445.52
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 94.47
- LogP: 3.45
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human T47D cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL254328
- Preferred name: ABIRATERONE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 349.52
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.12
- LogP: 5.4
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16900; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3nn(-c4ccccc4)cc3C=O)=CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3928133
- Molecule type: Small molecule
- Molecular weight: 442.6
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.12
- LogP: 6
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kalpha (unknown origin) using diC8 PIP2 as substrate after 80 mins by ADP-glo assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CCc1ccc(Nc2ncnc3ccc(-c4cccc([N+](=O)[O-])c4)cc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3894691
- Molecule type: Small molecule
- Molecular weight: 381.4
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 104.74
- LogP: 5.01
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 451; units nM; pChEMBL 6.35

## Query Molecule B
- Canonical SMILES: N#CCc1ccc(Nc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3978826
- Molecule type: Small molecule
- Molecular weight: 380.41
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.06
- LogP: 4.84
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.49