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: Induction of apoptosis in human MCF7 cells assessed as reduction in Bcl2 level at 0.5 uM after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNC(=O)C1CC(C(CC)(CC)c2ccc(/C=C/C(O)(CC)CC)c(C)c2)=CN1CC
- Properties:
- ChEMBL ID: CHEMBL4474447
- Molecule type: Unknown
- Molecular weight: 511.8
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 55.81
- LogP: 6.05
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.3

## 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: CCN(CC)CCNC(=O)C1CC=C(C(CC)(CC)c2ccc(C#CC(C)(O)CC)c(C)c2)N1CC
- Properties:
- ChEMBL ID: CHEMBL4529288
- Molecule type: Unknown
- Molecular weight: 495.75
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 55.81
- LogP: 5
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Aeromonas veronii metallo-beta-lactamase ImiS expressed in Escherichia coli BL21(DE3) using imipenem substrate pre-incubated for 30 mins by Lineweaver-Burk plot method
- Assay organism: Aeromonas veronii
- Target name: Beta-lactamase
- Target type: SINGLE PROTEIN
- Target organism: Aeromonas veronii

## Reference Molecule A
- Canonical SMILES: O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3577961
- Molecule type: Small molecule
- Molecular weight: 354.39
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 107.97
- LogP: 2.9
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)Nc1cccc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL3577970
- Molecule type: Small molecule
- Molecular weight: 399.39
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 151.11
- LogP: 2.81
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BCATc (unknown origin)
- Assay organism: Homo sapiens
- Target name: Branched-chain-amino-acid aminotransferase, cytosolic
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
- Properties:
- ChEMBL ID: CHEMBL3808902
- Molecule type: Small molecule
- Molecular weight: 538.47
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.91
- LogP: 5.2
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3981.07; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: CNC(=O)c1ccc2c(c1)nc(-c1ccccc1SC)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
- Properties:
- ChEMBL ID: CHEMBL3809237
- Molecule type: Small molecule
- Molecular weight: 583.58
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.02
- LogP: 6.52
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MMP-14 catalytic domain using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay
- Assay organism: Homo sapiens
- Target name: Matrix metalloproteinase-14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(NC(=O)CF)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2326365
- Molecule type: Small molecule
- Molecular weight: 427.45
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 100.54
- LogP: 3.72
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4600; units nM; pChEMBL 5.34

## Query Molecule B
- Canonical SMILES: O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(OCCF)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2326363
- Molecule type: Small molecule
- Molecular weight: 414.45
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.67
- LogP: 4.16
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human SENP1
- Assay organism: Homo sapiens
- Target name: Sentrin-specific protease 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=CCN1C(=O)C(NC(=O)c2cccc(NC(=O)OCc3ccccc3)c2)N=C(c2ccccc2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1910013
- Molecule type: Small molecule
- Molecular weight: 546.58
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 117.17
- LogP: 4.57
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9200; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: O=CCN1C(=O)C(NC(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)N=C(c2ccccc2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1910011
- Molecule type: Small molecule
- Molecular weight: 546.58
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 117.17
- LogP: 4.57
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 4.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells assessed as reduction in cell viability incubated for 24 hrs by MTT 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: CC(=O)O[C@H]1C=C([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](OC(=O)/C=C/C(=O)N(C)C)C=CC(=O)[C@]35C)[C@]12O
- Properties:
- ChEMBL ID: CHEMBL4788095
- Molecule type: Unknown
- Molecular weight: 651.75
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 149.04
- LogP: 3.15
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C=C([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](OC(=O)C(C)NC(=O)OC(C)(C)C)C=CC(=O)[C@]35C)[C@]12O
- Properties:
- ChEMBL ID: CHEMBL4762717
- Molecule type: Unknown
- Molecular weight: 697.82
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 167.06
- LogP: 4.42
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of N-Flu-DOT1L from MBP-tagged ENL (unknown origin) (489 to 559 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Protein ENL
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)C(C)C)C(=O)N(C)C
- Properties:
- ChEMBL ID: CHEMBL4204744
- Molecule type: Small molecule
- Molecular weight: 1129.52
- Heavy atoms: 79
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 12
- TPSA: 302.68
- LogP: 2.17
- Rotatable bonds: 31
- Ring count: 5
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 63; units nM; pChEMBL 7.2

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
- Properties:
- ChEMBL ID: CHEMBL4209508
- Molecule type: Small molecule
- Molecular weight: 847.11
- Heavy atoms: 60
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 226.66
- LogP: 1.21
- Rotatable bonds: 21
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compounds of the Invention on the Inhibition of ROCK-1 Kinase, ROCK-2 Kinase, and TNF-alpha: The TNFα assay quantifies secreted TNFα from RAW264.7 immortalized murine macrophages as an indicator of inflammation. The cells were concurrently treated with LPS (as an inducer of inflammation) and a titration of test molecules or control compounds for 4 hrs. After the incubation period, the media was harvested and assayed via an ELISA assay. ODs of experimental samples are fit to those of a standard curve to extrapolate the TNFα concentration. IC50 values were calculated by fitting a curve to experimental values with the controls as the top and bottom limits of the curve.
- Assay organism: Homo sapiens
- Target name: Protein kinase C alpha type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)CCC(=O)OCc1ccc([C@@H](CN)C(=O)Nc2ccc3cnccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5854473
- Molecular weight: 795.91
- Heavy atoms: 58
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 195.21
- LogP: 5.2
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 173; units nM; pChEMBL 6.76; comment 1071079

## Query Molecule B
- Canonical SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)C1CC1C(=O)OCc1ccc([C@@H](CN)C(=O)Nc2ccc3cnccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5992697
- Molecular weight: 775.9
- Heavy atoms: 57
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 195.21
- LogP: 4.72
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human TGM2
- Assay organism: Homo sapiens
- Target name: Protein-glutamine gamma-glutamyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3cccc4c3OCO4)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2152211
- Molecule type: Small molecule
- Molecular weight: 485.56
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 114.04
- LogP: 1.84
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 280; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2086885
- Molecule type: Small molecule
- Molecular weight: 429.5
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 96.02
- LogP: 2.45
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Escherichia coli RNA topoisomerase 1 using circular RNA as substrate up to 80 uM after 1.5 hrs by SDS-PAGE analysis
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(-c2nc3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL343002
- Molecule type: Small molecule
- Molecular weight: 452.56
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 73.07
- LogP: 4.92
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.4

## 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: CCOc1ccc2nc3cc(N)ccc3c(N)c2c1
- Properties:
- ChEMBL ID: CHEMBL94007
- Preferred name: ETHACRIDINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 253.3
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.16
- LogP: 2.95
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Fibroblast
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2cn3cc(C)ccc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1440422
- Molecule type: Small molecule
- Molecular weight: 222.29
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.3
- LogP: 3.62
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1csc(Nc2ccc(C(=O)O)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL5632102
- Molecular weight: 292.32
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.52
- LogP: 2.76
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CP-55,940 from recombinant human full length CB1 receptor expressed in HEK293 cell membranes after 90 mins by topcount method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCc1cc2c(c(OS(=O)(=O)c3ccc(C)cc3)c1)[C@H]1[C@@H](CC=C(C)[C@@H]1OO)C(C)(C)O2
- Properties:
- ChEMBL ID: CHEMBL4285088
- Molecule type: Small molecule
- Molecular weight: 500.66
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.06
- LogP: 6.57
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 512; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: CCCCCc1cc(OC(C)=O)c2c(c1)OC(C)(C)C1=C2C2OC2(C)CC1
- Properties:
- ChEMBL ID: CHEMBL4290707
- Molecule type: Small molecule
- Molecular weight: 370.49
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.06
- LogP: 5.22
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 min Packard Cobra 2 gamma-counter
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21)C1CC1
- Properties:
- ChEMBL ID: CHEMBL2012685
- Molecule type: Small molecule
- Molecular weight: 349.82
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.09
- LogP: 1.6
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc21
- Properties:
- ChEMBL ID: CHEMBL2012686
- Molecule type: Small molecule
- Molecular weight: 375.86
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.09
- LogP: 1.99
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human liver fructose-1,6-bisphosphatase in presence of fructose-2,6-bisphosphate
- Assay organism: Homo sapiens
- Target name: Fructose-1,6-bisphosphatase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(S(=O)(=O)NC(=O)NCCCCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL456321
- Molecule type: Small molecule
- Molecular weight: 496.61
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 150.54
- LogP: 2.15
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22; units nM; pChEMBL 7.66

## Query Molecule B
- Canonical SMILES: O=C(NCCCNCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL457849
- Molecule type: Small molecule
- Molecular weight: 566.49
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 162.57
- LogP: 2.04
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of KDM4D (unknown origin) measured by RapidFire mass spectrometry (RFMS)
- Assay organism: Homo sapiens
- Target name: Lysine-specific demethylase 4D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccncc1NCc1ccco1
- Properties:
- ChEMBL ID: CHEMBL3775237
- Molecule type: Small molecule
- Molecular weight: 218.21
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.36
- LogP: 1.98
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 79; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: Nc1cnccc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1383671
- Molecule type: Small molecule
- Molecular weight: 138.13
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 76.21
- LogP: 0.36
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.8