jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: DNA replication ATP-dependent helicase/nuclease DNA2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(S(=O)(=O)c2ccc(NCNC(CSSCC(NCNc3ccc(S(=O)(=O)c4ccc(N)cc4)cc3)C(=O)O)C(=O)O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4445742
- Molecule type: Unknown
- Molecular weight: 760.94
- Heavy atoms: 50
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 14
- TPSA: 243.04
- LogP: 3.42
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.03

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C1OC(=Cc2ccccc2)N(c2ccccc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL4448837
- Molecule type: Unknown
- Molecular weight: 265.27
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.61
- LogP: 2.58
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Genotoxicity in human peripheral blood lymphocytes assessed as aneugenic-activity by micronucleus assay
- Assay organism: Homo sapiens
- Assay cell type: PBL
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO
- Properties:
- ChEMBL ID: CHEMBL4650316
- Preferred name: GIREDESTRANT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 522.56
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 54.53
- LogP: 4.87
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.35

## 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: C[C@@H]1Cc2c([nH]c3ccc(F)cc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO
- Properties:
- ChEMBL ID: CHEMBL4866043
- Molecule type: Unknown
- Molecular weight: 540.55
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 54.53
- LogP: 5
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FAAH in Sprague-Dawley rat brain homogenates preincubated for 10 mins followed by addition of substrate measured after 30 mins by liquid scintillation counting
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Fatty-acid amide hydrolase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCNC(=O)Nc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
- Properties:
- ChEMBL ID: CHEMBL3775653
- Molecule type: Small molecule
- Molecular weight: 386.47
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 78.43
- LogP: 5.38
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 88400; units nM; pChEMBL 4.05

## Query Molecule B
- Canonical SMILES: CC(C(=O)O)c1ccc(-c2cccc(OC(=O)NCC3CCCCC3)c2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL3774541
- Molecule type: Small molecule
- Molecular weight: 399.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.63
- LogP: 5.35
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Hepatitis C virus genotype 1 NS5B polymerases lacking C-terminal 47 amino acid residues expressed in Escherichia coli after 60 min
- Assay organism: Hepatitis C virus genotype 1
- Target name: RNA-directed RNA polymerase
- Target type: SINGLE PROTEIN
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)c1ccc(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c(-c2ccc(Cl)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL378218
- Molecule type: Small molecule
- Molecular weight: 608.14
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 84.66
- LogP: 8.51
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: CC(=O)N(C)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL374567
- Molecule type: Small molecule
- Molecular weight: 626.13
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 84.66
- LogP: 8.93
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Glutamate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1)NC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL1649665
- Molecule type: Small molecule
- Molecular weight: 391.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.92
- LogP: 4.37
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 63095.73; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
- Properties:
- ChEMBL ID: CHEMBL1649663
- Molecule type: Small molecule
- Molecular weight: 351.37
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 38.13
- LogP: 3.4
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2c3ccccc3ccc2c2nc3c(ccc4ccccc43)c(-c3cc([N+](=O)[O-])ccc3N)c12
- Properties:
- ChEMBL ID: CHEMBL3133279
- Molecule type: Small molecule
- Molecular weight: 480.53
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 94.94
- LogP: 7.71
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6010; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2cccc3ccccc23)c2ccc3ccccc3c2n1
- Properties:
- ChEMBL ID: CHEMBL3133270
- Molecule type: Small molecule
- Molecular weight: 334.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.92
- LogP: 6.59
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Alpha-1,2-mannosidase family protein (BT_4093)
- Target type: SINGLE PROTEIN
- Target organism: Bacteroides thetaiotaomicron

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1254687
- Molecule type: Small molecule
- Molecular weight: 342.3
- Heavy atoms: 23
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 189.53
- LogP: -5.4
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.24

## 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: OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1234169
- Molecule type: Small molecule
- Molecular weight: 342.3
- Heavy atoms: 23
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 189.53
- LogP: -5.4
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cnc(-c2ccncc2)c(-c2ccccn2)n1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL1672620
- Molecule type: Small molecule
- Molecular weight: 317.35
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.66
- LogP: 2.95
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 312; units nM; pChEMBL 6.51

## Query Molecule B
- Canonical SMILES: O=C(Nc1cnc(-c2ccncc2)c(-c2ccccc2F)n1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL1672623
- Molecule type: Small molecule
- Molecular weight: 334.35
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.77
- LogP: 3.69
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for its binding affinity towards human recombinant Melanocortin 3 receptor by using radioligand binding assay
- Target name: Melanocortin receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCCCCNC(=O)N(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL8825
- Molecule type: Small molecule
- Molecular weight: 454.57
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 69.64
- LogP: 6.35
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 33000; units nM; pChEMBL 4.48

## Query Molecule B
- Canonical SMILES: NC(N)=NCCC[C@H](N)C(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL2113315
- Molecule type: Small molecule
- Molecular weight: 456.59
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 126.52
- LogP: 3.27
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ABL
- Target name: Tyrosine-protein kinase ABL1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccc(Cl)cc2/C1=C\c1ccccc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL1088392
- Molecule type: Small molecule
- Molecular weight: 300.7
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.24
- LogP: 3.74
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## 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: 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: 0.3

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Staphylococcus aureus ATCC 11632 assessed as diameter of inhibition zone at 40 uM after 24 hrs by Kirby -Baur disc diffusion method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/c2noc(/C=C/c3ccc(O)c(OC)c3)c2/N=N/c2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL2387762
- Molecule type: Small molecule
- Molecular weight: 654.71
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 181.62
- LogP: 7.07
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)C(/N=N/c2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL2387752
- Molecule type: Small molecule
- Molecular weight: 657.71
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 192.89
- LogP: 6.17
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: CCC[C@H]1OC(=O)[C@H](O)CC/C=C/C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3099274
- Molecule type: Small molecule
- Molecular weight: 228.29
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 1.16
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Hypoxanthine-guanine phosphoribosyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)

## Reference Molecule A
- Canonical SMILES: O=C(CCP(=O)(O)O)N1C[C@H](OCCP(=O)(O)O)[C@H](n2cnc3c(O)ncnc32)C1
- Properties:
- ChEMBL ID: CHEMBL4291117
- Molecule type: Small molecule
- Molecular weight: 465.3
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 208.43
- LogP: -0.95
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 420; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2[C@@H]2CNC[C@@H]2OCP(=O)(O)O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4283940
- Molecule type: Small molecule
- Molecular weight: 330.24
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 168.38
- LogP: -1.63
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Systemic toxicity in female BALB/c nude mouse xenografted with human MDA-MB-231 cells assessed as inflammatory cell infiltration in spleen at 25 mg/kg, ip
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Nc1nc(Nc2ccc(CNC(=O)CCCCCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)nn1-c1ccc(-c2ccccc2)nn1
- Properties:
- ChEMBL ID: CHEMBL5187439
- Molecular weight: 741.86
- Heavy atoms: 55
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 202.15
- LogP: 4.88
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.07

## 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: Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
- Properties:
- ChEMBL ID: CHEMBL3809489
- Preferred name: BEMCENTINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 506.66
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 97.78
- LogP: 4.88
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MV4-11 cells assessed as inhibition of cell growth by CellTiter-Glo Luminescent Cell Viability Assay
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: MV4-11
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CCCN1Cc1cc2cnc(NC(=O)c3ccc4c(cnn4C)c3)cc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5395794
- Molecular weight: 388.48
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 78.84
- LogP: 3.69
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc(-c4cnccn4)cc3F)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5410133
- Molecular weight: 430.49
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86.8
- LogP: 4.4
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6.51