jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against gram-negative Escherichia coli at 5 mg/ml after 24 hrs by well diffusion method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c2c(-c3ccc(Cl)cc3)c[nH]c2n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL3753603
- Molecule type: Small molecule
- Molecular weight: 289.72
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 59.79
- LogP: 1.89
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.74

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: Cn1c(=O)c2c(-c3ccc(O)cc3)c[nH]c2n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL3752616
- Molecule type: Small molecule
- Molecular weight: 271.28
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 80.02
- LogP: 0.94
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Bcl-2/biotinylated BAK (unknown origin) interaction incubated for 1 hr by surface plasmon resonance analysis
- Assay organism: Homo sapiens
- Target name: Apoptosis regulator Bcl-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nc(Cl)nc3c2CCN(C2CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC2)C3)cc1S(=O)(=O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2322021
- Molecule type: Small molecule
- Molecular weight: 963.01
- Heavy atoms: 63
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 127.84
- LogP: 9.09
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: CC(c1ccccc1-c1ccc(Cl)cc1)N1CCC(N2CCc3c(ncnc3NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)C2)CC1
- Properties:
- ChEMBL ID: CHEMBL2326747
- Molecule type: Small molecule
- Molecular weight: 942.6
- Heavy atoms: 63
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 127.84
- LogP: 9
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human aromatase using 7-methoxy-trifluoromethylcoumarin as substrate incubated for 30 mins by fluorescence microplate reader analysis
- Assay organism: Homo sapiens
- Target name: Aromatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(N(Cc2cccc(C(F)(F)F)c2)n2cnnc2)cc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4556775
- Molecule type: Unknown
- Molecular weight: 439.4
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 77.09
- LogP: 5.34
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17.42; units nM; pChEMBL 7.76
- type IC50; relation =; value 17.42; units nM; pChEMBL 7.76

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1ccc(N(Cc2ccc(C(F)(F)F)cc2)n2cnnc2)cc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4560281
- Molecule type: Unknown
- Molecular weight: 439.4
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 77.09
- LogP: 5.34
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 7.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 50% inactivated recombinant human Nav1.6 expressed in HEK293 cells at holding potential of -120 mV by manual patch electrophysiology method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium channel protein type 8 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC1(Cc2nc(-c3ccc(OC(F)(F)F)cc3)c[nH]2)COC1
- Properties:
- ChEMBL ID: CHEMBL4096468
- Molecule type: Small molecule
- Molecular weight: 313.28
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 73.16
- LogP: 2.25
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46000; units nM; pChEMBL 4.34

## Query Molecule B
- Canonical SMILES: CC(C)(N)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1
- Properties:
- ChEMBL ID: CHEMBL4084106
- Molecule type: Small molecule
- Molecular weight: 285.27
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 63.93
- LogP: 3.17
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
- Assay organism: Homo sapiens
- Assay cell type: K-562, COLO 205, SK-N-BE(2) and MV-4-11
- Target name: Ribosomal protein S6 kinase alpha-5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL3688339
- Molecule type: Small molecule
- Molecular weight: 487.43
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 78.35
- LogP: 6.04
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 298; units nM; pChEMBL 6.53; comment Active

## Query Molecule B
- Canonical SMILES: O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
- Properties:
- ChEMBL ID: CHEMBL495727
- Preferred name: AT-9283
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 381.44
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 110.96
- LogP: 2.07
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Verticillium dahliae assessed as reduction in fungal cell growth incubated for 48 hrs by serial dilution method
- Assay organism: Verticillium dahliae
- Target name: Verticillium dahliae
- Target type: ORGANISM
- Target organism: Verticillium dahliae

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCCC2(O)c3ccccc3N(C)C12
- Properties:
- ChEMBL ID: CHEMBL4457242
- Molecule type: Unknown
- Molecular weight: 246.31
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 43.78
- LogP: 1.29
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.75

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cccc(CN2c3ccccc3C3(Cc4cccc(C)c4)CCN(C(=O)CCc4ccccc4)C23)c1
- Properties:
- ChEMBL ID: CHEMBL4435785
- Molecule type: Unknown
- Molecular weight: 500.69
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 7
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: PROTAC activity at AURKA/CRBN in human NGP cells assessed as AURKA degradation at 10 to 1000 nM measured for 24 hrs by immunoblotting analysis
- Assay organism: Homo sapiens
- Assay cell type: NGP
- Target name: Protein cereblon/Aurora kinase A
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
- Properties:
- ChEMBL ID: CHEMBL3600873
- Preferred name: MK-5108
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 461.95
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.34
- LogP: 5.71
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.47

## 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=C1CCC(N2C(=O)c3cccc(OCCOCCOCCOCCNC(=O)[C@]4(Cc5cccc(Nc6nccs6)n5)CC[C@@H](Oc5cccc(Cl)c5F)CC4)c3C2=O)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5428590
- Molecular weight: 893.39
- Heavy atoms: 62
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 196.61
- LogP: 5.27
- Rotatable bonds: 21
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human RPS20 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Small ribosomal subunit protein uS10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 371.02; units nM; pChEMBL 6.43

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BCR-ABL Y253H mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of cell growth incubated for 72 hrs by methane-thiosulfonate-based CellTiter96 viability analysis
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL1421
- Preferred name: DASATINIB ANHYDROUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 488.02
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 106.51
- LogP: 3.31
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.3; units nM; pChEMBL 8.89

## Query Molecule B
- Canonical SMILES: Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL255863
- Preferred name: NILOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 529.53
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 6.36
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT116 cells after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2cc3c(cc2N=C[C@@H]2CC(c4ccccc4)=CN12)OCCCOc1cc2c(cc1OCCOCCOCCO3)C(=O)N1C=C(c3ccccc3)C[C@H]1C=N2
- Properties:
- ChEMBL ID: CHEMBL4217945
- Molecule type: Small molecule
- Molecular weight: 766.85
- Heavy atoms: 57
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 120.72
- LogP: 7.28
- Rotatable bonds: 2
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.13; units nM; pChEMBL 9.89

## Query Molecule B
- Canonical SMILES: CC1=CN2C(=O)c3cc4c(cc3N=C[C@@H]2C1)OCCCOc1cc2c(cc1OCCCCCCCCO4)C(=O)N1C=C(c3ccc(N)cc3)C[C@H]1C=N2
- Properties:
- ChEMBL ID: CHEMBL4218141
- Molecule type: Small molecule
- Molecular weight: 715.85
- Heavy atoms: 53
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 128.28
- LogP: 8.03
- Rotatable bonds: 1
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 9.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human U-937 cells measured after 8 days
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5270178
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.33
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2cc(OC)c(C(=O)N3CCOCC3)cc2OC)c2cc(C)[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5268484
- Molecular weight: 451.52
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.79
- LogP: 3.37
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Beta-amylase
- Target type: SINGLE PROTEIN
- Target organism: Hordeum vulgare

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)/C=C/c3ccc(O)c(O)c3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL199442
- Molecule type: Small molecule
- Molecular weight: 409.46
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.7
- LogP: 4.1
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24800; units nM; pChEMBL 4.61

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(O)c(O)c3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL199829
- Molecule type: Small molecule
- Molecular weight: 409.46
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.7
- LogP: 4.1
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse J774 cells assessed as cell viability at 3.1 to 25 uM
- Assay organism: Mus musculus
- Assay cell type: J774
- Target name: J774
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1cc(CN2CCN(c3ccccc3)CC2)c(O)c2ncccc12
- Properties:
- ChEMBL ID: CHEMBL1424665
- Molecule type: Small molecule
- Molecular weight: 364.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.74
- LogP: 3.17
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1cc(CN2CCN(c3ccc(F)cc3)CC2)c(O)c2ncccc12
- Properties:
- ChEMBL ID: CHEMBL2022553
- Molecule type: Small molecule
- Molecular weight: 382.4
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.74
- LogP: 3.31
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida tropicalis ATCC750 assessed as effect on fungal growth at 64 ug/ml
- Assay organism: Candida tropicalis
- Target name: Candida tropicalis
- Target type: ORGANISM
- Target organism: Candida tropicalis

## Reference Molecule A
- Canonical SMILES: CC(C)CC[C@@H](C)C(=O)N(C)CCCCNC(=N)N.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5408934
- Molecular weight: 384.44
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 119.51
- LogP: 2.41
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.28

## 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: C/C(=C/CCC(C)C)C(=O)NCCCCNC(=N)N.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5409894
- Molecular weight: 382.43
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 128.3
- LogP: 2.38
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Serine-protein kinase ATM
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

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

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1991.92; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CN1C(=O)/C(=C2/C(=O)Nc3ccccc32)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL607535
- Preferred name: MEISOINDIGO
- Molecule type: Small molecule
- Molecular weight: 276.3
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 2.53
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 9.51