jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant Escherichia coli SHV-12 using nitrocefin as substrate preincubated for 10 mins followed by substrate addition measured every 10 secs for 10 mins by spectrophotometrically analysis
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1
- Properties:
- ChEMBL ID: CHEMBL3317857
- Preferred name: VABORBACTAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 297.14
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.86
- LogP: 0.45
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL1689063
- Preferred name: AVIBACTAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 265.25
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 130.24
- LogP: -1.53
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 9.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for inhibition of HIV-1 WT reverse transcriptase using poly(rA)300:oligo(dT)10 as substrate
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCN(c1nc(F)ccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NC(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
- Properties:
- ChEMBL ID: CHEMBL331912
- Molecule type: Small molecule
- Molecular weight: 578.74
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 99.84
- LogP: 4.82
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1640; units nM; pChEMBL 5.79

## Query Molecule B
- Canonical SMILES: CCN(c1ncccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
- Properties:
- ChEMBL ID: CHEMBL338979
- Molecule type: Small molecule
- Molecular weight: 512.68
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.43
- LogP: 4.28
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human chronic myelogenous leukemia K562 cell line without light irradiation by MTT assay at 3-12 ug/ml
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC1=C(C)C2=NC/1=C\c1[nH]c(c(CC)c1CC)/C=c1\[nH]/c(c(C)c1CC)=C\C1=NC(C=C1)/C(c1ccccc1)=c1/cc/c([nH]1)=C/2
- Properties:
- ChEMBL ID: CHEMBL383401
- Molecule type: Small molecule
- Molecular weight: 605.83
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 72.09
- LogP: 5.87
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.25

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

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

## Query Molecule B
- Canonical SMILES: CCC1=C(C)C2=NC/1=C\c1[nH]c(c(CC)c1CC)/C=c1\[nH]/c(c(C)c1CC)=C\c1ccc([nH]1)/C(c1ccccc1)=c1/cc/c([nH]1)=C/2
- Properties:
- ChEMBL ID: CHEMBL380762
- Molecule type: Small molecule
- Molecular weight: 605.83
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 1
- TPSA: 75.52
- LogP: 6.22
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of partially purified recombinant human Histone deacetylase 1
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(c1ccc(/C=C/C(=O)NO)cc1)S(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL97387
- Molecule type: Small molecule
- Molecular weight: 332.38
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.71
- LogP: 2.03
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.5

## 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: NS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL95749
- Molecule type: Small molecule
- Molecular weight: 397.43
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 155.66
- LogP: 0.65
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of RANKL-induced osteoclastogenesis in mouse RAW264.7 cells assessed as decrease in TRAP-positive multi-nucleated cells after 5 days
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=CCOc1ccc2c(c1)C(=O)c1c-2c(OCC=C)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1779969
- Molecule type: Small molecule
- Molecular weight: 343.38
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.42
- LogP: 4.58
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5700; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: C#CCOc1ccc2c(c1)C(=O)c1c-2c(OCC#C)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1779970
- Molecule type: Small molecule
- Molecular weight: 339.35
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.42
- LogP: 3.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Acetyl-CoA acetyltransferase/HMG-CoA reductase
- Target type: SINGLE PROTEIN
- Target organism: Enterococcus faecalis

## Reference Molecule A
- Canonical SMILES: O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
- Properties:
- ChEMBL ID: CHEMBL6246
- Preferred name: ELLAGIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 302.19
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 141.34
- LogP: 1.31
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.22

## 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 IC50; relation =; value 1265390; units nM; comment Active

## Query Molecule B
- Canonical SMILES: O=C(CSc1nc(-c2ccccc2)nc2c1Cc1ccccc1O2)Nc1ccc(C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL1336680
- Molecule type: Small molecule
- Molecular weight: 469.52
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.41
- LogP: 5.27
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in LPS-activated mouse RAW264.7 cells assessed as inhibition of ROS production by DCFH-DA staining based assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(CNc1ncnc2sc3c(c12)CCCC3)NN=C1C(=O)Nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5406863
- Molecular weight: 406.47
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 108.37
- LogP: 2.45
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18550; units nM; pChEMBL 4.73

## Query Molecule B
- Canonical SMILES: O=C(CNc1ncnc2sc3c(c12)CCCC3)NN=Cc1ccco1
- Properties:
- ChEMBL ID: CHEMBL5403984
- Molecular weight: 355.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 92.41
- LogP: 2.73
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of human C-terminal his6-tagged/N-terminal T7 gene leader sequence-tagged LTA4H using varying levels of L-arginine-7-amino-4-Methylcoumarine as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Leukotriene A-4 hydrolase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCOc1ccc(Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3921982
- Molecule type: Small molecule
- Molecular weight: 257.33
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 21.7
- LogP: 3.42
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 160; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1560
- Preferred name: CAPTOPRIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 217.29
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 0.63
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human LXRbeta ligand binding domain expressed in human HuH7 cells co-transfected with Gal4-DBD by transactivation assay
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: Oxysterols receptor LXR-beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL456237
- Preferred name: LXR-623
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 422.78
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 6.7
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3670; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1
- Properties:
- ChEMBL ID: CHEMBL591582
- Molecule type: Small molecule
- Molecular weight: 486.47
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 99.35
- LogP: 5.22
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Feline herpesvirus thymidine kinase assessed as phosphorylation of 1 uM [methyl-3H]dThd after 30 mins by scintillation counting
- Assay organism: Felid alphaherpesvirus 1
- Target name: Thymidine kinase
- Target type: SINGLE PROTEIN
- Target organism: Feline herpesvirus 1

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL1807155
- Molecule type: Small molecule
- Molecular weight: 298.63
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.55
- LogP: -0.92
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 93000; units nM; pChEMBL 4.03

## Query Molecule B
- Canonical SMILES: O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1Br
- Properties:
- ChEMBL ID: CHEMBL1807154
- Molecule type: Small molecule
- Molecular weight: 343.08
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.55
- LogP: -0.81
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 4.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human ER-negative MCF7 cells after 72 hrs by MTT assay
- 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)CCO/N=C(\c1ccc(SC)cc1)c1cccc2ccccc12.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3356484
- Molecule type: Small molecule
- Molecular weight: 482.6
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.43
- LogP: 4.83
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: CSc1ccc(/C(=N\OCCN2CCCC2)c2cccc3ccccc23)cc1.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3356482
- Molecule type: Small molecule
- Molecular weight: 480.59
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.43
- LogP: 4.58
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Evaluated for the phosphatidyl inositol turnover at Muscarinic acetylcholine receptor M1 in rat cortex
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(O[C@@H]1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1788199
- Molecule type: Small molecule
- Molecular weight: 337.42
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 2.56
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 15.4; units nM; pChEMBL 7.81

## Query Molecule B
- Canonical SMILES: C[C@@](O)(C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2114395
- Molecule type: Small molecule
- Molecular weight: 275.35
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 1.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substrate after 5 mins by AlphaScreen assay in presence of 10 uM of ATP
- Assay organism: Homo sapiens
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2Cl)n(C)n1
- Properties:
- ChEMBL ID: CHEMBL2348990
- Molecule type: Small molecule
- Molecular weight: 465.9
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.44
- LogP: 3.82
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.3; units nM; pChEMBL 8.89

## Query Molecule B
- Canonical SMILES: Cn1nc(C(F)(F)F)cc1C(=O)Nc1cccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c1
- Properties:
- ChEMBL ID: CHEMBL2349012
- Molecule type: Small molecule
- Molecular weight: 485.43
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.44
- LogP: 3.87
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 8.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell death in Cryptococcus neoformans var. grubii at 0.5 mM after 1 hr by liver cell NMR spectroscopy
- Assay organism: Cryptococcus neoformans var. grubii
- Target name: Cryptococcus neoformans
- Target type: ORGANISM
- Target organism: Cryptococcus neoformans

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4167658
- Molecule type: Small molecule
- Molecular weight: 927.25
- Heavy atoms: 66
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 11
- TPSA: 337.56
- LogP: 0.96
- Rotatable bonds: 33
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.04

## 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: CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4163112
- Molecule type: Small molecule
- Molecular weight: 1011.29
- Heavy atoms: 72
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 11
- TPSA: 445.2
- LogP: -1.64
- Rotatable bonds: 33
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in CD-1 mouse assessed as incidence of tremor at 1.92 mg/kg, ip measured every 10 to 15 mins for 8 hrs up to day 14
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4[C@@H]5OC(C)(C)[C@@H]6C[C@@H]7C(=C)Cc8c(Br)cc9[nH]c(c5c9c8[C@@]76O)[C@@]43C)[C@]23O[C@@H]3[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3087886
- Molecule type: Small molecule
- Molecular weight: 678.66
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.47
- LogP: 5.77
- Rotatable bonds: 1
- Ring count: 10
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.23

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

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

## Query Molecule B
- Canonical SMILES: C=C(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4[C@@H]5OC(C)(C)[C@H]6C[C@@H]7C(=C)Cc8c(Cl)cc9[nH]c(c5c9c8[C@@]76O)[C@@]43C)[C@@]23O[C@H]3[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL405864
- Preferred name: PENITREM A
- Molecule type: Small molecule
- Molecular weight: 634.21
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.47
- LogP: 5.66
- Rotatable bonds: 1
- Ring count: 10
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 1