jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Exanthemachrysis gayraliae AC 15 after 48 hrs
- Assay organism: Exanthemachrysis gayraliae
- Target name: Exanthemachrysis gayraliae
- Target type: ORGANISM
- Target organism: Exanthemachrysis gayraliae

## Reference Molecule A
- Canonical SMILES: COc1cc(C)c(O)c(C/C=C(\C)CC2=C(CC(C)(C)O)C(=O)[C@@]3(C)CCC[C@]3(C)C2)c1
- Properties:
- ChEMBL ID: CHEMBL575826
- Molecule type: Small molecule
- Molecular weight: 440.62
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 6.22
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.49

## 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: COc1cc(C)c2c(c1)C=C[C@@](C)(CC1=C(CC(C)(C)O)C(=O)[C@@]3(C)CCC[C@]3(C)C1)O2
- Properties:
- ChEMBL ID: CHEMBL572862
- Molecule type: Small molecule
- Molecular weight: 438.61
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 6.18
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human DG75 cells assessed as cell death at 2.5 uM measured after 24 hrs by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: DG-75
- Target name: DG-75
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CCCN1c2ccccc2CCc2ccccc21)CCOCCN(C)CCCN1c2ccccc2CCc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2332388
- Molecule type: Small molecule
- Molecular weight: 602.87
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 22.19
- LogP: 7.52
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.14

## 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: CN(CCCN1c2ccccc2CCc2ccccc21)CCOCCOCCOCCN(C)CCCN1c2ccccc2CCc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2332390
- Molecule type: Small molecule
- Molecular weight: 690.97
- Heavy atoms: 51
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 40.65
- LogP: 7.55
- Rotatable bonds: 20
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Glioblastoma multiformi DBTRG
- Assay organism: Homo sapiens
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CN(C)CCNC(=O)c1cc(NC(=O)CCC(=O)Nc2cc(CO)cc(Nc3c4ccccc4nc4ccccc34)c2)cn1C
- Properties:
- ChEMBL ID: CHEMBL139229
- Molecule type: Small molecule
- Molecular weight: 607.72
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 140.62
- LogP: 4.61
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8100; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1
- Properties:
- ChEMBL ID: CHEMBL321473
- Molecule type: Small molecule
- Molecular weight: 315.38
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 71.17
- LogP: 4.21
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.39

## 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: Antioxidant activity assessed as DPPH free radical scavenging activity after 60 mins by spectrophotometry
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: COc1ccccc1Nc1nnc(CSCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
- Properties:
- ChEMBL ID: CHEMBL3344054
- Molecule type: Small molecule
- Molecular weight: 471.69
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 67.27
- LogP: 7.02
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90770; units nM; pChEMBL 4.04

## Query Molecule B
- Canonical SMILES: COc1ccc(-n2c(S)nnc2CSCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3344057
- Molecule type: Small molecule
- Molecular weight: 471.69
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 60.17
- LogP: 6.3
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Competitive inhibition of bovine erythrocyte carbonic anhydrase 2 using 4-nitrophenyl acetate substrate by photometric assay
- Assay organism: Bos taurus
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OS(N)(=O)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
- Properties:
- ChEMBL ID: CHEMBL3325726
- Molecule type: Small molecule
- Molecular weight: 549.82
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 95.69
- LogP: 6.41
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.32

## 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@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](OS(N)(=O)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
- Properties:
- ChEMBL ID: CHEMBL3325867
- Molecule type: Small molecule
- Molecular weight: 565.82
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.92
- LogP: 5.52
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human MGC-803 cells assessed as inhibition of colony formation at low concentration incubated for 1 to 2 weeks by crystal violet staining based analysis
- Assay organism: Homo sapiens
- Assay cell type: MGC-803
- Target name: MGC-803
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2cc(F)ccc2N(c2cccc(F)c2)C2c3[nH]c4ccc(O)cc4c3CCN12
- Properties:
- ChEMBL ID: CHEMBL5422374
- Molecular weight: 417.42
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 59.57
- LogP: 5
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.46

## 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: CC(=O)Oc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2cc(F)ccc2N(c2cccc(F)c2)C31
- Properties:
- ChEMBL ID: CHEMBL5426201
- Molecular weight: 459.45
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.64
- LogP: 5.22
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: MT2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CNC(=O)c1cc(C(=O)NCC(=O)O)cc(-c2ccc(-c3c4nc(c(-c5ccc(-c6cc(C(=O)NCC(=O)O)cc(C(=O)NCC(=O)O)c6)cc5)c5ccc([nH]5)c(-c5ccc(-c6cc(C(=O)NCC(=O)O)cc(C(=O)NCC(=O)O)c6)cc5)c5nc(c(-c6ccc(-c7cc(C(=O)NCC(=O)O)cc(C(=O)NCC(=O)O)c7)cc6)c6ccc3[nH]6)C=C5)C=C4)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL1213292
- Molecule type: Small molecule
- Molecular weight: 1727.63
- Heavy atoms: 128
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 18
- TPSA: 588.56
- LogP: 8.51
- Rotatable bonds: 32
- Ring count: 13
- Aromatic rings: 11
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(-c2ccc(-c3c4nc(c(-c5ccc(-c6ccc(C(=O)O)cc6)cc5)c5ccc([nH]5)c(-c5ccc(-c6ccc(C(=O)O)cc6)cc5)c5ccc([nH]5)c(-c5ccc(-c6ccc(C(=O)O)cc6)cc5)c5nc3C=C5)C=C4)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL438407
- Molecule type: Small molecule
- Molecular weight: 1095.18
- Heavy atoms: 84
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 206.56
- LogP: 16.78
- Rotatable bonds: 12
- Ring count: 13
- Aromatic rings: 11
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]pirenzepine from M1 receptor
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(N)cc(N2CCc3ccccc3C2)n1
- Properties:
- ChEMBL ID: CHEMBL166697
- Molecule type: Small molecule
- Molecular weight: 239.32
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.15
- LogP: 2.53
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2600; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: Nc1ccnc(N2CCc3ccccc3C2)c1
- Properties:
- ChEMBL ID: CHEMBL166991
- Molecule type: Small molecule
- Molecular weight: 225.3
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.15
- LogP: 2.23
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human FLT3 D835Y mutant by Hotspot assay
- Assay organism: Homo sapiens
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.71; units nM; pChEMBL 9.15

## Query Molecule B
- Canonical SMILES: CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4075720
- Molecule type: Small molecule
- Molecular weight: 448.56
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 102.07
- LogP: 3.16
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 9.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on ZMS1 gene expression in delta snq2, delta pdr5 and delta erg6 knock out yeast YRP1 bearing cdc28-4 mutant allele assessed as change in mRNA level at 25 M after 2 hrs by high-density oligonucleotide array
- Assay organism: Saccharomyces cerevisiae
- Target name: Saccharomyces cerevisiae
- Target type: ORGANISM
- Target organism: Saccharomyces cerevisiae

## Reference Molecule A
- Canonical SMILES: CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL428690
- Preferred name: ALVOCIDIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 401.85
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.14
- LogP: 3.3
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.61

## 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: CC(C)n1cnc2/c(=N/c3cccc(Cl)c3)nc(NCCO)[nH]c21
- Properties:
- ChEMBL ID: CHEMBL311228
- Molecule type: Small molecule
- Molecular weight: 346.82
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 91.12
- LogP: 2.63
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at rat frizzled-2 expressed in CHO cells by luciferase reporter gene assay
- Assay organism: Rattus norvegicus
- Assay cell type: CHO
- Target name: Frizzled-2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4848198
- Molecule type: Unknown
- Molecular weight: 1565.84
- Heavy atoms: 108
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 23
- TPSA: 633.38
- LogP: -7.11
- Rotatable bonds: 50
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.02

## 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: CSCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4849630
- Molecule type: Unknown
- Molecular weight: 1427.6
- Heavy atoms: 96
- Hydrogen bond donors: 23
- Hydrogen bond acceptors: 24
- TPSA: 642.86
- LogP: -9.7
- Rotatable bonds: 49
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kgamma (unknown origin)
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1nn2c(O)cc(-c3ccncc3)nc2c1Cc1cccc(Cl)c1Cl
- Properties:
- ChEMBL ID: CHEMBL2322344
- Molecule type: Small molecule
- Molecular weight: 401.25
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.54
- LogP: 4.4
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 501.19; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: Cc1c(Cc2cnn3c(O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2322336
- Molecule type: Small molecule
- Molecular weight: 392.38
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 62.89
- LogP: 3.19
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 6.3
## 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 growth inhibition under hypoxia conditions measured after 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: Cc1ccc(CN2C(=O)C(=O)c3cc(S(N)(=O)=O)ccc32)cc1C
- Properties:
- ChEMBL ID: CHEMBL5092817
- Molecule type: Unknown
- Molecular weight: 344.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 97.54
- LogP: 1.68
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3900; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL5085644
- Molecule type: Unknown
- Molecular weight: 384.33
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 97.54
- LogP: 2.08
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BRD3 BD1/2 (unknown origin) incubated for 120 mins by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCNC(=O)/C=C/c1cccnc1)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL5556421
- Molecular weight: 588.14
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 114.16
- LogP: 4.92
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 122; units nM; pChEMBL 6.91

## Query Molecule B
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL1957266
- Molecule type: Small molecule
- Molecular weight: 457
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.37
- LogP: 5.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human LoVo/DX cells assessed as caspase-activation using DEVD as substrate at cytotoxic concentration after 24 hrs by fluorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: LoVo/DX
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)CN(CC#C/C(C)=C/COc1ccc3ccc(=O)oc3c1)CC2
- Properties:
- ChEMBL ID: CHEMBL4099506
- Molecule type: Small molecule
- Molecular weight: 445.52
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 61.14
- LogP: 4.2
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.42

## 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: C/C(C#CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)=C\COc1ccc2ccc(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL4098307
- Molecule type: Small molecule
- Molecular weight: 469.54
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.47
- LogP: 4.1
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1