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: Antimelanogenic activity in theophylline-stimulated mouse B16-4A5 cells assessed as inhibition of melanogenesis after 72 hrs relative to control
- Assay organism: Mus musculus
- Assay cell type: B16-4A5
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/CO)ccc1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3972367
- Molecule type: Small molecule
- Molecular weight: 222.24
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 1.63
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16900; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: C=CC(OC/C=C/c1ccc(O)cc1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL3939012
- Molecule type: Small molecule
- Molecular weight: 282.34
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 4.05
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Phosphatidylinositol 3-kinase pathway in PTEN-deficient human U87MG cells assessed as inhibition of phosphorylation of AKTat Ser473 after 2 hrs by AlphaScreen assay
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: COc1ccc(Nc2ncc(Cc3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc(N)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL2165007
- Molecule type: Small molecule
- Molecular weight: 477.55
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 145.87
- LogP: 2.97
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: COc1ccc(Nc2ncccc2-c2nc(C)nc(N)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL2165269
- Molecule type: Small molecule
- Molecular weight: 309.33
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.73
- LogP: 1.97
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SGC-7901 cells assessed as inhibition of cell growth by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SGC-7901
- Target name: SGC-7901
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccc(CNC(=O)c2cc(-c3ccc(F)cc3)cn3ccnc23)cc1
- Properties:
- ChEMBL ID: CHEMBL5572911
- Molecular weight: 404.4
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.73
- LogP: 3.19
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8340; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of GST fused human CK2alpha' expressed in Escherichia coli BL21 after 10 mins in presence of ATP
- Assay organism: Homo sapiens
- Target name: Casein kinase II subunit alpha'
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)Nc2cnc(-c3ccc(C(=O)O)cc3)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL2087026
- Molecule type: Small molecule
- Molecular weight: 354.39
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.52
- LogP: 3.77
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25000; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: CCCCOC(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1
- Properties:
- ChEMBL ID: CHEMBL2087019
- Molecule type: Small molecule
- Molecular weight: 321.36
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.41
- LogP: 3.25
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant cathepsin S
- Assay organism: Homo sapiens
- Target name: Cathepsin S
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2ccccc2)o1
- Properties:
- ChEMBL ID: CHEMBL211050
- Molecule type: Small molecule
- Molecular weight: 558.56
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 123.42
- LogP: 5.24
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 45000; units nM; pChEMBL 4.35

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)C1CCNCC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)c1nc2cc(C(C)(C)C)ccc2o1
- Properties:
- ChEMBL ID: CHEMBL257692
- Molecule type: Small molecule
- Molecular weight: 560.74
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.33
- LogP: 4.96
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required for the inhibitory activity against human Cell division cycle 25A
- Target name: M-phase inducer phosphatase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2C(CCCC(=O)O)CCC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL156968
- Molecule type: Small molecule
- Molecular weight: 336.56
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 6.54
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9000; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2/C(=C/C(=O)O)CCC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL332036
- Molecule type: Small molecule
- Molecular weight: 306.49
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.68
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Mdm2-p53 Inhibition AlphaScreen: This assay is used to determine whether the compounds inhibit the p53-MDM2 interaction and thus restore p53 function.15 μL of compound in 20% DMSO (serial pre-dilutions of compound are done in 100% DMSO) is pipetted to the wells of a white OptiPlate-96 (PerkinElmer). A mix consisting of 20 nM GST-MDM2 protein (aa 23-117) and 20 nM biotinylated p53 wt peptide (encompassing aa 16-27 of wt human p53, amino acid sequence QETFSDLWKLLP-Ttds-Lys-Biotin, molecular weight 2132.56 g/mol) is prepared in assay buffer (50 mM Tris/HCl pH 7.2; 120 mM NaCl; 0.1% bovine serum albumin (BSA); 5 mM dithiothreitol (DTT); 1 mM ethylenediaminetetraacetic acid (EDTA); 0.01% Tween 20). 30 μL of the mix is added to the compound dilutions and incubated for 15 min at rt while gently shaking the plate at 300 rounds per minute (rpm). Subsequently, 15 μL of premixed AlphaLISA Glutathione Acceptor Beads and AlphaScreen Streptavidin Donor Beads from PerkinElmer (in assay buffer at a concentration of 10 μg/mL each) are added and the samples are incubated for 30 min at rt in the dark (shaking 300 rpm). Afterwards, the signal is measured in a PerkinElmer Envision HTS Multilabel Reader using the AlphaScreen protocol from PerkinElmer.Each plate contains negative controls where biotinylated p53-peptide and GST-MDM2 are left out and replaced by assay buffer. Negative control values are entered as low basis value when using the software GraphPad Prism for calculations. Furthermore, a positive control (5% DMSO instead of test compound; with protein/peptide mix) is pipetted. Determination of IC50 values are carried out using GraphPad Prism 3.03 software (or updates thereof).
- Assay organism: Homo sapiens
- Target name: E3 ubiquitin-protein ligase Mdm2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc2c3n(nc2c1)[C@@H]1[C@H](CO3)N(CC2CCOC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
- Properties:
- ChEMBL ID: CHEMBL5965868
- Molecular weight: 623.47
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 105.92
- LogP: 5.47
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41; units nM; pChEMBL 7.39; comment 1002348

## Query Molecule B
- Canonical SMILES: C[C@H]1CC(N2[C@H]3COc4c5ccc(C(=O)O)cc5nn4[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)C[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL6050646
- Molecular weight: 635.52
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.69
- LogP: 6.86
- Rotatable bonds: 3
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MEK1 phosphorylation in human rhabdomyosarcoma cells infected with EV71 BC08 GU475127 assessed as inhibition of ERK1/2 phosphorylation at 6.25 to 25 uM pre-treated for 1 hr followed by viral infection measured after 24 hrs by western blotting analysis
- 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: CNS(=O)(=O)Nc1cccc(Cn2c(=O)oc3cc(OC(=O)N(C)C)ccc3c2=O)c1F
- Properties:
- ChEMBL ID: CHEMBL3814978
- Molecule type: Small molecule
- Molecular weight: 466.45
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 139.95
- LogP: 1.08
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.55

## 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: CN(C)C(=O)Oc1ccc2c(=O)n(Cc3cccc(NS(=O)(=O)NCCC#N)c3F)c(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL3814173
- Molecule type: Small molecule
- Molecular weight: 505.48
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 163.74
- LogP: 1.36
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CYP2C19 (unknown origin) at 10 uM
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2C19
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
- Properties:
- ChEMBL ID: CHEMBL3263269
- Molecule type: Small molecule
- Molecular weight: 469.5
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 72.92
- LogP: 2.32
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.73

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
- Properties:
- ChEMBL ID: CHEMBL3263268
- Molecule type: Small molecule
- Molecular weight: 469.5
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 72.92
- LogP: 2.32
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration to inhibit cell proliferation in U 937 cells
- 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=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)COCCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL293146
- Molecule type: Small molecule
- Molecular weight: 446.67
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 69.92
- LogP: 5.33
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.01; units nM; pChEMBL 11

## Query Molecule B
- Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL846
- Preferred name: CALCITRIOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 416.65
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.7
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human wild type GST-tagged LRRK2 (970 to 2527 residues) preincubated for 30 mins followed by fluorescein-LRRKtide substrate addition after 2 hrs by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Leucine-rich repeat serine/threonine-protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)n1cc(-c2cc(-c3ccc(CN4CCOCC4)cc3)cnc2N)nn1
- Properties:
- ChEMBL ID: CHEMBL3971067
- Molecule type: Small molecule
- Molecular weight: 378.48
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.09
- LogP: 3
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: CCNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2178134
- Molecule type: Small molecule
- Molecular weight: 443.4
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88.61
- LogP: 3.29
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 7.01
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Succinate-ubiquinone oxidoreductase
- Target type: PROTEIN COMPLEX
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CO/N=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccccc2O)nn1C
- Properties:
- ChEMBL ID: CHEMBL2251796
- Molecule type: Small molecule
- Molecular weight: 395.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 95.17
- LogP: 2.9
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.38

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CO/C=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccccc2O)nn1C
- Properties:
- ChEMBL ID: CHEMBL2251793
- Molecule type: Small molecule
- Molecular weight: 394.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.81
- LogP: 3.53
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL-60 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CC2=C(O1)c1ccccc1C(=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL2158088
- Molecule type: Small molecule
- Molecular weight: 214.22
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 1.97
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1110; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: CC1(C)CCC2=C(O1)c1ccccc1/C(=N/O)C2=O
- Properties:
- ChEMBL ID: CHEMBL221644
- Molecule type: Small molecule
- Molecular weight: 257.29
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.89
- LogP: 2.75
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Translocator protein
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1c2cccn2-c2ccccc2S(=O)(=O)C1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL32647
- Molecule type: Small molecule
- Molecular weight: 323.37
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 56.14
- LogP: 3.19
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.69

## 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 IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(C2=C(OC(=O)c3c(OC)cc(OC)cc3OC)c3cccn3-c3cc(Cl)ccc3S2)cc1
- Properties:
- ChEMBL ID: CHEMBL33279
- Molecule type: Small molecule
- Molecular weight: 550.03
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 68.15
- LogP: 6.95
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0