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: Antimitotic activity in etoposide-induced human HT-29 cells assessed as induction of M-phase phosphoprotein 2 expression by ELISA
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCC1CCN(c2ncnc3[nH]c4cnccc4c23)CC1
- Properties:
- ChEMBL ID: CHEMBL1928682
- Molecule type: Small molecule
- Molecular weight: 282.35
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.72
- LogP: 1.68
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3100; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: N#Cc1ncc(Nc2cc3cccc(Cl)c3cn2)nc1OCC1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL1928699
- Molecule type: Small molecule
- Molecular weight: 394.87
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 95.75
- LogP: 3.67
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human T84 cells incubated for 3 days by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: T84
- Target name: T84
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC)c2cc3c(cc12)C(=O)C[C@H]1[C@@](C)(CO)CCC[C@]31C
- Properties:
- ChEMBL ID: CHEMBL3581854
- Molecule type: Small molecule
- Molecular weight: 368.47
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 4.5
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.87

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

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

## Query Molecule B
- Canonical SMILES: C[C@]1(CO)CCC[C@@H]2c3cc4c(cc3C=C[C@H]21)C(=O)C=CC4=O
- Properties:
- ChEMBL ID: CHEMBL1917936
- Preferred name: NEOPETROSIQUINONE B
- Molecule type: Small molecule
- Molecular weight: 308.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 3.53
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@]12C[C@@H]3C(=O)N[C@@H](CC(C)C)C(=O)N3[C@@H]1N(C(C)=O)c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL1802288
- Preferred name: PROTUBONINE B
- Molecule type: Small molecule
- Molecular weight: 399.45
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 96.02
- LogP: 1.28
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.77

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: C/C=C(/C)C(=O)O[C@H]1[C@H](O)C(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@]21CO
- Properties:
- ChEMBL ID: CHEMBL1095018
- Preferred name: ERYNGIOSIDE F
- Molecule type: Small molecule
- Molecular weight: 1043.21
- Heavy atoms: 73
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 20
- TPSA: 341.51
- LogP: -0.23
- Rotatable bonds: 11
- Ring count: 8
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat liver FBPase
- Assay organism: Rattus norvegicus
- Target name: Fructose-1,6-bisphosphatase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCSc1oc(N)nc1-c1ccc(P(=O)(O)O)o1
- Properties:
- ChEMBL ID: CHEMBL3218222
- Molecule type: Small molecule
- Molecular weight: 304.26
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 122.72
- LogP: 1.82
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.56

## 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: CCSC(=O)c1oc(N)nc1-c1ccc(P(=O)(O)O)o1
- Properties:
- ChEMBL ID: CHEMBL3218207
- Molecule type: Small molecule
- Molecular weight: 318.25
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 139.79
- LogP: 1.21
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human MKN-7 cells assessed as inhibition of cell growth incubated for 3 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MKN-7
- Target name: MKN-7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCSC)C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5171055
- Molecular weight: 1307.6
- Heavy atoms: 91
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 17
- TPSA: 451.86
- LogP: -0.09
- Rotatable bonds: 40
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1130; units nM; pChEMBL 5.95

## Query Molecule B
- Canonical SMILES: CCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5175629
- Molecular weight: 1289.56
- Heavy atoms: 91
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 16
- TPSA: 451.86
- LogP: 0.34
- Rotatable bonds: 40
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 4.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of self-renewal capacity in stem-like side-population cells of human NCI-H1650 cells assessed as reduction in number of spheres at 5 to 50 uM incubated for 10 days by sphere formation assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1650
- Target name: NCI-H1650
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CC1CCN(C(=O)CCc2cccc(F)c2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4453031
- Molecule type: Unknown
- Molecular weight: 546.64
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 95.94
- LogP: 4.78
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.34

## 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: COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4474871
- Molecule type: Unknown
- Molecular weight: 514.62
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.94
- LogP: 4.41
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding activity against opioid receptor delta using [3H]DPDPE) as radioligand
- Assay organism: Cavia porcellus
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2cccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL169366
- Molecule type: Small molecule
- Molecular weight: 384.48
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 67.67
- LogP: 2.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 809; units nM; pChEMBL 6.09

## Query Molecule B
- Canonical SMILES: CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2cccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL168723
- Molecule type: Small molecule
- Molecular weight: 370.5
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 50.6
- LogP: 2.81
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Nostoc commune CA after 15 mins by stopped-flow/Co2 hydration assay
- Assay organism: Nostoc commune
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1nnc(S(N)(=O)=O)s1
- Properties:
- ChEMBL ID: CHEMBL20
- Preferred name: ACETAZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 222.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: -0.86
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 75.8; units nM; pChEMBL 7.12

## Query Molecule B
- Canonical SMILES: O=[As](O)(O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL364571
- Preferred name: PHENYLARSONIC ACID
- Molecule type: Small molecule
- Molecular weight: 202.04
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 57.53
- LogP: -0.75
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Assay Condition A: The IC50 profile of test compounds was determined using three protein kinases. IC50 values were measured by testing 10 concentrations (1×10−04M, 3×10−05M, 1×10−05M, 3×10−06M, 1×10−06M, 3×10−07M, 1×10−07M, 3×10−08M, 1×10−08M, and 3×10−09M) of each compound in singlicate.Test compounds: The compounds were provided as pre-weighed powders in vials. The compounds were dissolved to 1×10−02M by adding DMSO. 100 μl of each of the resulting stock solutions were transferred into column 2 of four 96 well master plates.Prior to testing, the 1×10−02M stock solutions in column 2 of the master plates were subjected to a serial, semi-logarithmic dilution using 100% DMSO as a solvent. This resulted in 10 distinct concentrations, with a dilution endpoint of 3×10−07M/100% DMSO in column 12. Column 1 and 7 were filled with 100% DMSO as controls. Subsequently, 2×10 μl from each well of the serial diluted copy plates were aliquoted with a 96 channel pipettor into two identical sets of compound dilution plates.In the process, 90 μl H2O were added to each well of a set of compound dilution plates. To minimize potential precipitation, the H2O was added to each plate only a few minutes before the transfer of the compound solutions into the assay plates. Each plate was shaken thoroughly, resulting in a compound dilution plate/10% DMSO.For the assays, 5 μl solution from each well of the compound dilution plates/10% DMSO were transferred into the assay plates. The final volume of the assay was 50 μl. All compounds were tested at 10 final assay concentrations in the range from 1×10−04M to 3×10−09M, in singlicate. The final DMSO concentration in the reaction cocktails was 1% in all cases.
- Target name: CDK12/Cyclin K
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1nc(N[C@@H]2CCN(C(=O)c3ccc(NC(=O)/C=C/CN(C)C)c(F)c3)C2)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL5956893
- Molecular weight: 476.94
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 99.69
- LogP: 2.66
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 550; units nM; pChEMBL 6.26; comment 1185604

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1ccc(C(=O)N2CC[C@@](C)(Nc3ncc(Cl)cn3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL6035125
- Molecular weight: 385.86
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.22
- LogP: 2.97
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-468 cells assessed as reduction in cell viability after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: MDA-MB-468
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(Nc2ncc(Br)c(Oc3cccc([N+](=O)[O-])c3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL4791699
- Molecule type: Unknown
- Molecular weight: 401.22
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.18
- LogP: 4.99
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 36680; units nM; pChEMBL 4.44

## Query Molecule B
- Canonical SMILES: CNC(=O)c1ccccc1Oc1nc(Nc2ccc(C)cc2C)ncc1Br
- Properties:
- ChEMBL ID: CHEMBL4762124
- Molecule type: Unknown
- Molecular weight: 427.3
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.14
- LogP: 4.75
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum W2
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)/C=C/c2ccc3ccccc3c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL220818
- Molecule type: Small molecule
- Molecular weight: 348.4
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 4.76
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6000; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)/C=C/c2ccc3ccccc3n2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL375848
- Molecule type: Small molecule
- Molecular weight: 319.36
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.42
- LogP: 4.15
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human topoisomerase-2 alpha expressed in baculovirus infected insect cells assessed as reduction in enzyme-meditaed supercoiled pRYG DNA substrate relaxation at 100 uM in presence of buffer containing DTT after 30 mins by agarose gel electrophoresis method
- Assay organism: Homo sapiens
- Target name: DNA topoisomerase 2-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C(O)=C(C(c2ccc3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4074215
- Molecule type: Small molecule
- Molecular weight: 468.42
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 123.27
- LogP: 4.25
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.43

## 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: O=C1C(O)=C(C(c2ccc(Br)cc2)c2c(O)c3ccccc3oc2=O)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4084514
- Molecule type: Small molecule
- Molecular weight: 503.3
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 104.81
- LogP: 5.28
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells after 72 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: COc1cc(C(=O)c2sc3ccccc3c2-c2ccc(C)cc2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1631381
- Molecule type: Small molecule
- Molecular weight: 418.51
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 44.76
- LogP: 6.13
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7800; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: COc1ccc(Nc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)sc3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL1631392
- Molecule type: Small molecule
- Molecular weight: 449.53
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 66.02
- LogP: 5.91
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human Hep-2 cells at 2.5 uM incubated for 48 hrs by annexin-V FITC and PI staining based flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: HEp-2
- Target name: HEp-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(OCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cccc(O)c1O.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4788330
- Molecule type: Unknown
- Molecular weight: 635.58
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 4.37
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.09

## 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: O=C(OCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc(O)c(O)c(O)c1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL3234100
- Molecule type: Small molecule
- Molecular weight: 651.58
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 4.08
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1