jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MV4-11
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: MV4-11
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)Cc1ccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)n(C)c3nccc(Cl)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL4086917
- Molecule type: Small molecule
- Molecular weight: 474.05
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 27.54
- LogP: 5.37
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: CN1CCC(NC(=O)c2ccc(-c3c(-c4ccc(N5CCN(C)CC5)cc4)n(C)c4nccc(Cl)c34)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4065485
- Molecule type: Small molecule
- Molecular weight: 557.14
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.64
- LogP: 5.14
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of aurora A (unknown origin) after 1 hr by HTRF assay
- Assay organism: Homo sapiens
- Target name: Aurora kinase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSc1nc(Cl)cc(Nc2c[nH]nc2-c2nc3cc(C)ccc3[nH]2)n1
- Properties:
- ChEMBL ID: CHEMBL2392106
- Molecule type: Small molecule
- Molecular weight: 371.86
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 95.17
- LogP: 4.17
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 321.3; units nM; pChEMBL 6.49

## Query Molecule B
- Canonical SMILES: CCN(CC)Cc1ccc2[nH]c(-c3n[nH]cc3Nc3cc(Cl)nc(S(C)(=O)=O)n3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL2392113
- Molecule type: Small molecule
- Molecular weight: 474.98
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 132.55
- LogP: 3.39
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human DOR expressed in CHO-K1 cells assessed as decrease in cAMP level incubated for 30 mins in presence of forskolin by HitHunter cAMP analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12
- Properties:
- ChEMBL ID: CHEMBL2364605
- Preferred name: CEBRANOPADOL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 378.49
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 28.26
- LogP: 5.11
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.77; units nM; pChEMBL 8.42

## Query Molecule B
- Canonical SMILES: Oc1ccccc1N1[C@@H]2CC[C@H]1CN(CCCc1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL5568330
- Molecular weight: 322.45
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 26.71
- LogP: 3.68
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 8.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug metabolism in JAK2V6175 transgenic myelofibrosis C57BL/6 mouse bone marrow at 325 mg/kg, po assessed as metabolite formation measured after 4 hrs by LC-MS/MS analysis
- Assay organism: Mus musculus
- Assay tissue: Bone marrow
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(NOCCOCCOCCOCCNc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
- Properties:
- ChEMBL ID: CHEMBL5084156
- Molecule type: Unknown
- Molecular weight: 913.64
- Heavy atoms: 57
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 159.04
- LogP: 5.57
- Rotatable bonds: 20
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: metabolite_detected label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: O=C(NOCCOCCOCCOCCN(CCO)c1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
- Properties:
- ChEMBL ID: CHEMBL5089694
- Molecule type: Unknown
- Molecular weight: 957.7
- Heavy atoms: 60
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 170.48
- LogP: 4.96
- Rotatable bonds: 22
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Assay: FVIIa-Xase Ki (37° C.): S2765 (0.5 mM), PCPS (25 μM), calcium chloride (5 mM), full-length human TF (3 nM), human FVIIa (5 pM), and FVIIa inhibitor were incubated for 15 min at 37° C. Reactions were initiated by the addition of human FX (range of concentrations). Preliminary experiments revealed that the plasma purified FX contains a residual amount of human FVIIa which could not be removed by affinity chromatography. The residual FVIIa is sufficient, when combined with PCPS, calcium and TF to catalyze the conversion of FX to Xa, and was increased by the addition of 5 pM human FVIIa. FXa in turn hydrolyses S2765, which was monitored for 60 min at 405 nm.
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Coagulation factor VII
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C3(c4nnn[nH]4)CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1
- Properties:
- ChEMBL ID: CHEMBL3902759
- Molecule type: Small molecule
- Molecular weight: 617.71
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 164.04
- LogP: 5.2
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.12; units nM; pChEMBL 9.92; comment 339506

## Query Molecule B
- Canonical SMILES: CCN(Cc1nccs1)C(=O)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2
- Properties:
- ChEMBL ID: CHEMBL3897709
- Molecule type: Small molecule
- Molecular weight: 677.83
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 142.78
- LogP: 6.72
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 9.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of autophagy in human HT-29 cells assessed as increase in acidic vesicles by acridine orange staining based flow cytometry
- 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: Cc1ccc(/C=C2\S/C(=N\c3csc(-c4ccc(Cl)cc4)c3)NC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3415935
- Molecule type: Small molecule
- Molecular weight: 410.95
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.46
- LogP: 6.27
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.52

## 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: COc1ccc(/C=C2\S/C(=N\c3nc(-c4ccc(Cl)cc4)cs3)NC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3414589
- Molecule type: Small molecule
- Molecular weight: 427.94
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 63.58
- LogP: 5.36
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells assessed as cell growth inhibition incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(C(=O)CCCCCCCCc5cn(CCOCCOCCOCCOCCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)CC4)nc3)cc21
- Properties:
- ChEMBL ID: CHEMBL5172059
- Molecular weight: 1297.57
- Heavy atoms: 94
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 18
- TPSA: 285
- LogP: 7.04
- Rotatable bonds: 39
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22090; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)CCCCCCCCc5cn(CCOCCOCCOCCOCCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5200169
- Molecular weight: 1270.5
- Heavy atoms: 92
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 19
- TPSA: 297.89
- LogP: 5.74
- Rotatable bonds: 38
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 4.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC4GOF mutant expressed in Escherichia coli
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(COCc2ccc(C(=O)C(F)(F)F)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL496512
- Molecule type: Small molecule
- Molecular weight: 330.33
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 35.53
- LogP: 4.22
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.74

## 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: C[C@@H](NCc1ccc(C(=O)C(F)(F)F)s1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL494645
- Molecule type: Small molecule
- Molecular weight: 313.34
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 29.1
- LogP: 4.34
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cathepsin S-mediated proteolytic cleavage of MHC2 associated invariant chain in human JY cells assessed as accumulation of lip10 by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: JY
- Target name: Cathepsin S
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(-c2cc3c(ncn3CCN(C)C)c(C#N)n2)cc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1208849
- Molecule type: Small molecule
- Molecular weight: 403.41
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 66.97
- LogP: 3.95
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 854; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: CCN1CCN(CCCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL1209145
- Molecule type: Small molecule
- Molecular weight: 472.52
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 70.21
- LogP: 3.93
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.2
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Corticotropin-releasing factor receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@@H]1F)[C@@H]2C(=O)O
- Properties:
- ChEMBL ID: CHEMBL334014
- Molecule type: Small molecule
- Molecular weight: 203.17
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: -0.54
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.56

## 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: CCCN(Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)ccn12)CC1CC1
- Properties:
- ChEMBL ID: CHEMBL1083920
- Molecule type: Small molecule
- Molecular weight: 418.51
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 25.47
- LogP: 5.69
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of telomerase (unknown origin) incubated for 60 mins at 30 degC followed by 5 mins at 95 degC by TRAP assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1NCCCN2CCN(CCCN3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(CCCN3CCN(CCCNC(=O)c4ccc1cc4)CC3)C5=O)CC2
- Properties:
- ChEMBL ID: CHEMBL3262313
- Molecule type: Small molecule
- Molecular weight: 762.91
- Heavy atoms: 56
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 145.92
- LogP: 2
- Rotatable bonds: 0
- Ring count: 21
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 350; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: CN(C)CCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCN(C)C)C3=O
- Properties:
- ChEMBL ID: CHEMBL287201
- Molecule type: Small molecule
- Molecular weight: 436.51
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 81.24
- LogP: 1.94
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SIRT2 (unknown origin) by Flour-de-Lys fluorescent biochemical assay
- Assay organism: Homo sapiens
- Target name: NAD-dependent protein deacetylase sirtuin-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSc1ccc(CSc2cccc(C(=O)Nc3ccc(C#N)cc3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3580805
- Molecule type: Small molecule
- Molecular weight: 390.53
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.89
- LogP: 5.82
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2400; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Cc3ccc(Cl)cc3)c2)nc1
- Properties:
- ChEMBL ID: CHEMBL3580796
- Molecule type: Small molecule
- Molecular weight: 411.87
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 99.92
- LogP: 3.83
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antioxidant activity assessed as potassium ferric cyanide ion reducing power after 10 mins by Oyaizu method
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c(C(=O)Cc2ccccc2)cc1O
- Properties:
- ChEMBL ID: CHEMBL563589
- Molecule type: Small molecule
- Molecular weight: 258.27
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 2.53
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 81160; units nM; pChEMBL 4.09

## Query Molecule B
- Canonical SMILES: O=C(Cc1ccc(O)cc1)c1cc(O)c(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL555453
- Molecule type: Small molecule
- Molecular weight: 260.24
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 97.99
- LogP: 1.93
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human OCI-AML2 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: OCI-AML2
- Target name: OCI-AML2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OCCCCCC(=O)NO)cc3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL4091545
- Molecule type: Small molecule
- Molecular weight: 427.46
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 122.77
- LogP: 3.05
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13600; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OCCCCC(=O)NO)cc3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL4064918
- Molecule type: Small molecule
- Molecular weight: 413.43
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 122.77
- LogP: 2.66
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 4.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of binding of radioligand [3H]spiroperidol to dopamine D2 receptor in rat striatal membranes
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)CCC=C2CCCN1CCN(c2cc(OC)ccc2OC)CC1
- Properties:
- ChEMBL ID: CHEMBL267222
- Molecule type: Small molecule
- Molecular weight: 422.57
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 34.17
- LogP: 4.64
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 201; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)CCC=C2CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL8507
- Molecule type: Small molecule
- Molecular weight: 430.51
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.71
- LogP: 5.65
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.89