jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse B16-F10 cells assessed as inhibition of cell growth measured after 48 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: B16-F10
- Target name: B16-F10
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cccc(Oc2cc(Nc3cccc(NC(=O)C4CC4)c3)ncn2)c1
- Properties:
- ChEMBL ID: CHEMBL5426650
- Molecular weight: 376.42
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.37
- LogP: 4.37
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 83.9; units nM; pChEMBL 7.08

## Query Molecule B
- Canonical SMILES: COc1cccc(Nc2cc(Nc3cccc(NC(=O)C4CC4)c3)ncn2)c1F
- Properties:
- ChEMBL ID: CHEMBL5407334
- Molecular weight: 393.42
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 88.17
- LogP: 4.46
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of purified MEK1 (unknown origin) assessed as reduction in phosphorylation of inactive Erk2 incubated for 30 mins by Kinase-Glo luminescent kinase assay
- Assay organism: Homo sapiens
- Target name: Dual specificity mitogen-activated protein kinase kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
- Properties:
- ChEMBL ID: CHEMBL507361
- Preferred name: MIRDAMETINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 482.2
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 90.82
- LogP: 2.47
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: O=C(NOCCO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
- Properties:
- ChEMBL ID: CHEMBL244488
- Molecule type: Small molecule
- Molecular weight: 452.17
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 70.59
- LogP: 3.11
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli assessed as fold increase in MIC after 4 passages by serial dilution method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCC(=O)NCC[N+](C)(C)Cc1nc(C)c2c(c1CO)COC(C)(C)O2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4865851
- Molecule type: Unknown
- Molecular weight: 556.23
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.68
- LogP: 2.93
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.21

## 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 MIC; comment Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccccc1.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4650346
- Preferred name: MIRAMISTIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 439.13
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 3.47
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at rat Androgen receptor
- Assay organism: Rattus norvegicus
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)(CO)[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2C=CC[C@H]21
- Properties:
- ChEMBL ID: CHEMBL1684194
- Molecule type: Small molecule
- Molecular weight: 288.35
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.4
- LogP: 3.07
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 9.2; units nM; pChEMBL 8.04

## Query Molecule B
- Canonical SMILES: CN(C)[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
- Properties:
- ChEMBL ID: CHEMBL1910411
- Molecule type: Small molecule
- Molecular weight: 293.37
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 78.64
- LogP: 2.4
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CLK3 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
- Assay organism: Homo sapiens
- Target name: Dual specificity protein kinase CLK3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL5085086
- Molecule type: Unknown
- Molecular weight: 372.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 66.82
- LogP: 3.12
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 465.7; units nM; pChEMBL 6.33

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5408047
- Molecular weight: 344.44
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 86.61
- LogP: 2.12
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human AC10 cells assessed as reduction in cell viability by CellTiter-Glo assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: c1ccc(CN[C@@H]2C3CCN(CC3)[C@@H]2Cc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4472492
- Molecule type: Unknown
- Molecular weight: 306.45
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 15.27
- LogP: 3.48
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 71470; units nM; pChEMBL 4.15

## Query Molecule B
- Canonical SMILES: NC(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4449669
- Molecule type: Unknown
- Molecular weight: 448.99
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.56
- LogP: 4.49
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HCC827 cells assessed as reduction in cell viability at 100 uM for 24 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: HCC827
- Target name: HCC827
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4089730
- Molecule type: Small molecule
- Molecular weight: 419.53
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 72.48
- LogP: 3.87
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.49

## 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: CC(=O)NCCNc1ncnc(OCc2cccc(-c3ccccc3)c2C)n1
- Properties:
- ChEMBL ID: CHEMBL5085181
- Molecule type: Unknown
- Molecular weight: 377.45
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.03
- LogP: 2.97
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of un -tagged wild type human c-Met expressed in Sf9 cells pre-incubated with enzyme for 30 mins prior to addition of ATP using (Glu4Tyr) or Met2 peptide substrate by coupled enzymatic assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Hepatocyte growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCCn1cc(-c2cnc3nnn(Cc4cc5cccnc5cc4F)c3n2)cn1
- Properties:
- ChEMBL ID: CHEMBL5723016
- Molecular weight: 390.38
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 107.43
- LogP: 1.81
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1
- Properties:
- ChEMBL ID: CHEMBL2001019
- Preferred name: PF-04217903
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 372.39
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 107.43
- LogP: 1.67
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to SIK
- Target name: Serine/threonine-protein kinase SIK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
- Properties:
- ChEMBL ID: CHEMBL603469
- Preferred name: LESTAURTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 439.47
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 88.65
- LogP: 3.47
- Rotatable bonds: 1
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 82; units nM; pChEMBL 7.09

## Query Molecule B
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL535
- Preferred name: SUNITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 398.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.23
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in C57BL/6 mouse assessed as effect on social behavior up to 50 mg/kg, ip administered for 5 days/week for two cycles
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cn1c(Sc2ccc(C(=O)NO)cc2)nnc1-c1cccs1
- Properties:
- ChEMBL ID: CHEMBL4537736
- Molecule type: Unknown
- Molecular weight: 332.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 80.04
- LogP: 2.81
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.57

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

## Query Molecule B
- Canonical SMILES: O=C(NO)c1ccc(Cn2nnnc2-c2cccs2)cc1
- Properties:
- ChEMBL ID: CHEMBL4448410
- Molecule type: Unknown
- Molecular weight: 301.33
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.93
- LogP: 1.57
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Bel7402 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Bel-7402
- Target name: Bel-7402
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@H](CO)[C@@H]4[C@@H](O)C(=O)O[C@H](C[C@@H]12)[C@@]43C
- Properties:
- ChEMBL ID: CHEMBL1923102
- Molecule type: Small molecule
- Molecular weight: 396.44
- Heavy atoms: 28
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 144.52
- LogP: -1.23
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4400; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O
- Properties:
- ChEMBL ID: CHEMBL477693
- Preferred name: BRUCEINE D
- Molecule type: Small molecule
- Molecular weight: 410.42
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 153.75
- LogP: -1.95
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant AKR1C4 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
- Assay organism: Homo sapiens
- Target name: Aldo-keto reductase family 1 member C4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C(=O)O)c1ccc(-c2ccc(C)c(F)c2)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL5421222
- Molecular weight: 340.32
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.4
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4670; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: COc1cccc(-c2ccc(C(C)C(=O)O)cc2C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL5398973
- Molecular weight: 324.3
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 4.57
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(CN2c3cccc4c3C(=Cc3cccnc32)N(C)C4=O)c1
- Properties:
- ChEMBL ID: CHEMBL5413976
- Molecular weight: 369.42
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 45.67
- LogP: 4.33
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44; units nM; pChEMBL 7.36

## Query Molecule B
- Canonical SMILES: CN1C(=O)c2cccc3c2C1=Cc1cccnc1N3Cc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5408658
- Molecular weight: 373.84
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 36.44
- LogP: 4.97
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.53
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)N(O)C(=O)[C@@H](N)C2
- Properties:
- ChEMBL ID: CHEMBL2049092
- Molecule type: Small molecule
- Molecular weight: 208.22
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.79
- LogP: 0.3
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.65

## 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: COc1cc2c(cc1Oc1ccccc1)C[C@H](N)C(=O)N2O
- Properties:
- ChEMBL ID: CHEMBL2321943
- Molecule type: Small molecule
- Molecular weight: 300.31
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.02
- LogP: 2.09
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human Tel24 G-quadruplex DNA assessed as change in melting temperature up to 20 uM by FRET assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3109976
- Molecule type: Small molecule
- Molecular weight: 444.58
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.8
- LogP: 5.41
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.5

## 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: Clc1ccc2[nH]c(-c3ccc(OCCCN4CCN(c5ccccc5)CC4)cc3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL3109975
- Molecule type: Small molecule
- Molecular weight: 446.98
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.39
- LogP: 5.47
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0