jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human WM266.4 cells preincubated for 6 hrs followed compound washout measured after 24 hrs by XTT assay
- Assay organism: Homo sapiens
- Assay cell type: WM 266-4
- Target name: WM 266-4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCc1ccc(N(CCCl)CCCl)cc1)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4214168
- Molecule type: Small molecule
- Molecular weight: 643.44
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 174.45
- LogP: 1.73
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.21

## 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: Nc1ccn([C@@H]2O[C@H](COC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)[C@@H](O)[C@@H]2O)c(=O)n1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4205826
- Molecule type: Small molecule
- Molecular weight: 643.44
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 177.44
- LogP: 1.93
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human placental microsomal STS assessed as formation of E1 preincubated for 30 mins followed by addition of E1S as substrate measured after 20 mins by ELISA
- Assay organism: Homo sapiens
- Target name: Steryl-sulfatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1F
- Properties:
- ChEMBL ID: CHEMBL4102153
- Molecule type: Small molecule
- Molecular weight: 429.4
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.69
- LogP: 3.35
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## 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 IC50; relation =; value 81.8; units nM; pChEMBL 7.09

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4064200
- Molecule type: Small molecule
- Molecular weight: 445.85
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.69
- LogP: 3.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ROCK2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Rho-associated protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)N[C@H]2CC3(C2)C[C@H](c2n[nH]c(=O)c4ccccc42)C3)cnn1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5397091
- Molecular weight: 439.52
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.67
- LogP: 3.87
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.2; units nM; pChEMBL 9.7

## Query Molecule B
- Canonical SMILES: NC[C@@H](C(=O)Nc1ccc2cnsc2c1)c1ccc(CO)cc1
- Properties:
- ChEMBL ID: CHEMBL5435792
- Molecular weight: 327.41
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 88.24
- LogP: 2.47
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 8.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against mouse P388 cells allografted in mouse BDF1 mouse assessed as increase in survival >50 days at 150 ug/kg, iv for 4 days
- Assay organism: Mus musculus
- Assay cell type: P388
- Target name: P388
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O
- Properties:
- ChEMBL ID: CHEMBL1554
- Preferred name: DACTINOMYCIN
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 1255.44
- Heavy atoms: 90
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 18
- TPSA: 359.98
- LogP: 0.73
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.12

## 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: Cc1ccc(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c2c1Oc1c(c(C(=O)N[C@@H]3C(=O)N[C@H](C(C)C)C(=O)N4CCC[C@H]4C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]3C)c3ncc(=O)oc3c1C)N2
- Properties:
- ChEMBL ID: CHEMBL3229280
- Molecule type: Small molecule
- Molecular weight: 1295.46
- Heavy atoms: 93
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 19
- TPSA: 355.22
- LogP: 1.89
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: In-vivo inhibition of mouse MAGL assessed as effect on stearic level in brain at 5 mg/kg, ip measured after 1 hr by LC-MS/MS analysis
- Assay organism: Mus musculus
- Target name: Monoglyceride lipase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1[C@H](c2ccccc2)[C@@H](c2ccccc2)N1C1CCN(C(=O)n2cncn2)CC1
- Properties:
- ChEMBL ID: CHEMBL6067709
- Molecular weight: 401.47
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 71.33
- LogP: 3.08
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.63

## 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=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2cncn2)CC1
- Properties:
- ChEMBL ID: CHEMBL3785379
- Molecule type: Small molecule
- Molecular weight: 463.47
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 89.79
- LogP: 2.95
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human SENP1 using QTGG-AFC as substrate by fluorescence based analysis
- Assay organism: Homo sapiens
- Target name: Sentrin-specific protease 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CN(NC(=O)c1ccc(CNC(=O)c2cccc(C(=O)O)c2)cc1)C(=O)[C@H]1O[C@@H]1C(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5194248
- Molecular weight: 763.8
- Heavy atoms: 57
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 182.71
- LogP: 5.62
- Rotatable bonds: 14
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.08

## 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: O=C(O)c1cccc(C(=O)NCc2ccc(C(=O)NNC(=O)[C@H]3O[C@@H]3C(=O)C(Cc3cccc4ccccc34)Cc3cccc4ccccc34)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL5207368
- Molecular weight: 705.77
- Heavy atoms: 53
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 154.2
- LogP: 5.82
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human CCRF-CEM cells
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)OCC1C=C(c2ccc(Cl)c(Cl)c2)C(=O)OC1
- Properties:
- ChEMBL ID: CHEMBL1288599
- Molecule type: Small molecule
- Molecular weight: 315.15
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 3.11
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7300; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: O=C1OCC(COC(=O)c2ccccc2)C=C1c1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1287961
- Molecule type: Small molecule
- Molecular weight: 377.22
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 4.41
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of tracer K5 binding to NanoLuc-fused CSNK1E (unknown origin) expressed in HEK293T cells measured after 2 hrs by NanoBRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Casein kinase I isoform epsilon
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC3CCCCC3)n2)cc1Br
- Properties:
- ChEMBL ID: CHEMBL4876584
- Molecule type: Unknown
- Molecular weight: 624.38
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 108.48
- LogP: 5.24
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22100; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC3CCCC3)n2)cc1Br
- Properties:
- ChEMBL ID: CHEMBL4850857
- Molecule type: Unknown
- Molecular weight: 610.35
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 108.48
- LogP: 4.85
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in C57BL/6 mouse at 10 mg/kg, po after 3 days
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cn1c([N+](=O)[O-])cnc1CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL501780
- Molecule type: Small molecule
- Molecular weight: 231.25
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 60.96
- LogP: 2.11
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.6

## 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: Cn1c([N+](=O)[O-])cnc1/C=C/c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL506970
- Molecule type: Small molecule
- Molecular weight: 308.13
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 60.96
- LogP: 3.26
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: COc1c([C@]2(O)COc3cc(O)cc(O)c3C2=O)ccc2c1C=CC(C)(CO)O2
- Properties:
- ChEMBL ID: CHEMBL552109
- Preferred name: SOPHORONOL B
- Molecule type: Small molecule
- Molecular weight: 400.38
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 125.68
- LogP: 1.73
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.61

## 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; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1(C)C=Cc2c(ccc([C@]3(O)COc4cc(O)cc(O)c4C3=O)c2O)O1
- Properties:
- ChEMBL ID: CHEMBL563182
- Preferred name: SOPHORONOL A
- Molecule type: Small molecule
- Molecular weight: 370.36
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 116.45
- LogP: 2.45
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Bacterial Biotransformation
- Label type: binary
- Binary semantics: metabolized
- Assay description: The drug is tested on Bacteroides vulgatus strain: DSM1447 for biotransformation under anaerobic condition. The drug concentrations were measured over 6 timepoints collected between 0 and 12 hours of incubation by liquid-chromatography-coupled mass spectrometry (LC–MS)
- Assay organism: Phocaeicola vulgatus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL1697
- Preferred name: DILTIAZEM HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 450.99
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 59.08
- LogP: 3.79
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: metabolized label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Bacterial Biotransformation; text Compound NOT metabolized; comment No Biotransformation Occurred For Drug Diltiazem, For The Bacteria Bacteroides Vulgatus.

## Query Molecule B
- Canonical SMILES: CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL1016
- Preferred name: CANDESARTAN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 440.46
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 118.81
- LogP: 4.03
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.39

## 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: Inhibition of CYP3A4 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL5085931
- Molecule type: Unknown
- Molecular weight: 485.6
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 115.44
- LogP: 4.16
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6400; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3nc(C(C)(C)C)no3)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL5076817
- Molecule type: Unknown
- Molecular weight: 486.58
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 123.65
- LogP: 4.5
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of His-tagged human recombinant full length ME2 using L-malate and beta-NAD+ as substrate preincubated with enzyme for 5 mins followed by beta-NAD+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
- Assay organism: Homo sapiens
- Target name: NAD-dependent malic enzyme, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cc1ccccc1)N1CCN(c2ccc(O)nc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5268726
- Molecular weight: 297.36
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.67
- LogP: 1.68
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.94

## 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; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(Cc1ccccc1)N1CCN(c2ccc(O)nn2)CC1
- Properties:
- ChEMBL ID: CHEMBL5284509
- Molecular weight: 298.35
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.56
- LogP: 1.07
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: concentration required to reduce virus HCMV (D)plaque formation by 50%
- Assay organism: Human betaherpesvirus 5
- Target name: Human betaherpesvirus 5
- Target type: ORGANISM
- Target organism: Human betaherpesvirus 5

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL182
- Preferred name: GANCICLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 255.23
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 139.28
- LogP: -1.97
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4100; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: O=C1c2ccccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)N1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL320807
- Molecule type: Small molecule
- Molecular weight: 412.9
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 57.69
- LogP: 4.25
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CKIT (unknown origin) in presence of [gamma33]-ATP by liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Target name: Mast/stem cell growth factor receptor Kit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cc(-n2ccc3cc(NC(=O)Nc4ccc(N5CCN(C)CC5)c(C(F)(F)F)c4)ccc32)ccn1
- Properties:
- ChEMBL ID: CHEMBL4797840
- Molecule type: Unknown
- Molecular weight: 551.57
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.53
- LogP: 4.8
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.79