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: Agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing renilla luciferase assessed as renilla luciferase activity up to 300 uM incubated for 12 to 14 hrs by hybrid reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Nuclear receptor subfamily 4 group A member 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
- Properties:
- ChEMBL ID: CHEMBL682
- Preferred name: AMODIAQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 355.87
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 48.39
- LogP: 5.18
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.6

## 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: Nc1cccc2c(Cl)cccc12
- Properties:
- ChEMBL ID: CHEMBL4860923
- Molecule type: Unknown
- Molecular weight: 177.63
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 3.08
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as reduction in cell viability incubated for 48 hrs by CCK8 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: C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)[C@H](O)C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL4852487
- Molecule type: Unknown
- Molecular weight: 422.95
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 4.75
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 900; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: CC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O
- Properties:
- ChEMBL ID: CHEMBL132623
- Preferred name: ASCOCHLORIN
- Molecule type: Small molecule
- Molecular weight: 404.93
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: 5.56
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptotic cell death in human HeLa cells assessed as morphological changes from the spindle-shaped cells to round-shaped at 2 to 10 uM measured after 24 hrs by acridine orange/ethidium bromide staining based fluorescence microscopy
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cccc1C(=O)NCCC[N+](C)(C)CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)C[N+](C)(C)CCCNC(=O)c3cc(NC(=O)c4cccn4C)cn3C)cc1C2=O.[Cl-].[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4785354
- Molecule type: Unknown
- Molecular weight: 931.92
- Heavy atoms: 65
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 194.43
- LogP: -2.59
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.05

## 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 AC50; comment Active

## Query Molecule B
- Canonical SMILES: Cn1cccc1C(=O)NCCC[N+](C)(C)CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)C[N+](C)(C)CCCNC(=O)c3cccn3C)cc1C2=O.[Cl-].[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4796235
- Molecule type: Unknown
- Molecular weight: 809.8
- Heavy atoms: 56
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 160.4
- LogP: -3.18
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of METTL3 in human Lenvatinib-resistant Huh7/Len cells assessed as effect on MMP3 mRNA expression level at 2 uM incubated for 72 hrs by RT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: Lenvatinib-resistant Huh7/Len
- Target name: N6-adenosine-methyltransferase catalytic subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL122270
- Preferred name: LOBELINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 337.46
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.24
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.8

## 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=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL5291234
- Molecular weight: 444.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.8
- LogP: 2.94
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against Sus scrofa (pig) LLC-PK1 cells by neutral red staining
- Assay organism: Sus scrofa
- Assay cell type: LLC-PK1
- Target name: LLC-PK1
- Target type: CELL-LINE
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CNc3nnc(C)s3)c(OC)c2)ccc1OC(=O)CNc1nnc(C)s1
- Properties:
- ChEMBL ID: CHEMBL2260089
- Molecule type: Small molecule
- Molecular weight: 678.75
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 16
- TPSA: 180.82
- LogP: 4.31
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22500; units nM; pChEMBL 4.65

## Query Molecule B
- Canonical SMILES: CCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CNc3nnc(C)s3)c(OCC)c2)ccc1OC(=O)CNc1nnc(C)s1
- Properties:
- ChEMBL ID: CHEMBL2260080
- Molecule type: Small molecule
- Molecular weight: 706.8
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 16
- TPSA: 180.82
- LogP: 5.09
- Rotatable bonds: 18
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Target name: ALK tyrosine kinase receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1C(=O)c1ccc(OCCC2CCOCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4585243
- Preferred name: BAY-7598
- Molecule type: Unknown
- Molecular weight: 505.57
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 120.61
- LogP: 3.6
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.44

## 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 % Control; relation =; value 100; units %; comment Not Active
- type % Control; relation =; value 100; units %; comment Not Active
- type % Control; relation =; value 81; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL2170610
- Preferred name: BI 9627
- Molecule type: Small molecule
- Molecular weight: 356.35
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 99.28
- LogP: 2.05
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of autophagy in human C-33-A cells assessed as decrease in p62 expression at 30 uM incubated for 42 hrs by microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: C-33-A
- Target name: C-33-A
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc(C(C)(C)C)c2oc(C(c3ccc(Cl)cc3)c3c[nH]c4ccc([N+](=O)[O-])cc34)cc2c1
- Properties:
- ChEMBL ID: CHEMBL4744378
- Molecule type: Unknown
- Molecular weight: 515.05
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.07
- LogP: 9.25
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.19

## 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: Cc1[nH]c2ccccc2c1C(c1ccc(Cl)cc1)c1cc2cc(C(C)(C)C)cc(C(C)(C)C)c2o1
- Properties:
- ChEMBL ID: CHEMBL4751207
- Molecule type: Unknown
- Molecular weight: 484.08
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.93
- LogP: 9.65
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells using a FAM-labeled probe by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: E3 ubiquitin-protein ligase CBL-B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cnnc1[C@]1(c2cccc(-c3nc(C(F)(F)F)c[nH]c3=O)c2)C[C@H](C)C1
- Properties:
- ChEMBL ID: CHEMBL5571480
- Molecular weight: 389.38
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.46
- LogP: 3.3
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 890; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: Cn1cnnc1C[C@]1(c2cccc(-c3cc(C(F)(F)F)c[nH]c3=O)c2)C[C@H](C#N)C1
- Properties:
- ChEMBL ID: CHEMBL5575462
- Molecular weight: 413.4
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 87.36
- LogP: 3.6
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity at Smo in mouse C3H10T1/2 cells assessed as induction of cell differentiation into osteoblast at 0.3 uM in presence of phosphodiesterase inhibitor IBMX incubated for 6 days by alkaline phosphatase assay
- Assay organism: Mus musculus
- Assay cell type: C3H 10T1/2
- Target name: Protein smoothened
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCn1c(=O)c(C(=O)Nc2ccc(C(=O)O)cc2)c(O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3971451
- Molecule type: Small molecule
- Molecular weight: 408.45
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 108.63
- LogP: 4.24
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.48

## 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: CCCOC(=O)c1ccc(NC(=O)c2c(O)c3cc(OC)c(OC)cc3n(CCC)c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3927217
- Molecule type: Small molecule
- Molecular weight: 468.51
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 116.09
- LogP: 3.95
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of human recombinant IRAP expressed in baculovirus infected sf9 cells using L-AMC as substrate incubated for 5 to 10 mins by Michaelis-Menten analysis
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Interleukin-1 receptor antagonist protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](N)C(=O)NNc1cccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL4540943
- Molecule type: Unknown
- Molecular weight: 541.65
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 138.34
- LogP: 4.21
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3800; units nM; pChEMBL 5.42

## Query Molecule B
- Canonical SMILES: O=C(Cn1cccc(O)c1=O)NCCc1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4445197
- Molecule type: Unknown
- Molecular weight: 348.4
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.33
- LogP: 2.58
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Reversible inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate at 3 times IC50 pretreated up to 60 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1COC(c2ccc(/C=C/c3cccc(F)c3)cc2)=NN1
- Properties:
- ChEMBL ID: CHEMBL4104933
- Molecule type: Small molecule
- Molecular weight: 296.3
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.69
- LogP: 2.8
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.89

## 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=C1COC(c2ccc(/N=N/c3ccccc3)cc2)=NN1
- Properties:
- ChEMBL ID: CHEMBL4071507
- Molecule type: Small molecule
- Molecular weight: 280.29
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.41
- LogP: 2.91
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human HepG2 cells at 10 uM incubated for 3 days by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccc(F)cc2/C1=C\C(=O)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL4073535
- Molecule type: Small molecule
- Molecular weight: 283.26
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 2.75
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## 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: O=C1Nc2ccc(F)cc2/C1=C\C(=O)c1cc(Cl)sc1Cl
- Properties:
- ChEMBL ID: CHEMBL4094361
- Molecule type: Small molecule
- Molecular weight: 342.18
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.17
- LogP: 4.41
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of DNA damage in human A549 cells assessed as phosphorylation of H2AX histone at IC90 after 3 hrs by fluorescence microscopy
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2
- Properties:
- ChEMBL ID: CHEMBL3740525
- Molecule type: Small molecule
- Molecular weight: 776.86
- Heavy atoms: 56
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 12
- TPSA: 303.6
- LogP: -0.44
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.03

## 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)C[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-])C(=O)N[C@H](C(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL3742223
- Molecule type: Small molecule
- Molecular weight: 890.02
- Heavy atoms: 64
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 13
- TPSA: 332.7
- LogP: 0.09
- Rotatable bonds: 21
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by fluorescent polarization assay
- Assay organism: Homo sapiens
- Target name: Apoptosis regulator Bcl-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)c1ccc(NC(=O)OCC[C@@H]2C=C[C@]3(C(=O)O)[C@@H](CC(C)=C[C@H]3/C=C(\Cl)c3ccc(C(=O)O)cc3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL4176314
- Molecule type: Small molecule
- Molecular weight: 578.06
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 130
- LogP: 7.04
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2920; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@]12C=C[C@@H](CC(=O)NCc3ccc(Cl)cc3)C[C@@H]1CC(C)=C[C@H]2/C=C(\Cl)c1ccc(C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL4174087
- Molecule type: Small molecule
- Molecular weight: 568.5
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.7
- LogP: 6.64
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human ACP1 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Low molecular weight phosphotyrosine protein phosphatase
- 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 = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 39.49; units nM; pChEMBL 7.4

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.17