jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Protein-arginine deiminase type-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC1=CC(=O)c2cccnc2C1=O
- Properties:
- ChEMBL ID: CHEMBL60908
- Molecule type: Small molecule
- Molecular weight: 174.16
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.05
- LogP: 0.3
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 960; units nM; pChEMBL 6.02

## Query Molecule B
- Canonical SMILES: NC1=CC(=O)c2ccc(-c3cccc(C(=O)O)n3)nc2C1=O
- Properties:
- ChEMBL ID: CHEMBL58150
- Molecule type: Small molecule
- Molecular weight: 295.25
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 123.24
- LogP: 1.06
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Translocation of PKCdelta from cytosol to membrane in CHO cells
- Assay organism: Cricetulus griseus
- Assay cell type: CHO
- Target name: CHO
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: C#Cc1ccc(C#Cc2ccc(C(=O)OCC3(CO)CC(=C(C)C)C(=O)O3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL223747
- Molecule type: Small molecule
- Molecular weight: 414.46
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 3.24
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.47

## 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: CCCCCCCCCC(=O)OCC1(CO)CC(=C(C)C)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL413585
- Molecule type: Small molecule
- Molecular weight: 340.46
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 3.68
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human DNA topoisomerase 1-mediated relaxation of supercoiled pBR322 DNA at 10 uM after 30 mins by ethidium bromide staining based agarose gel electrophoresis
- Assay organism: Homo sapiens
- Target name: DNA topoisomerase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCNC(=O)c1cccc2nc3c(nc12)-c1ccccc1C3=O
- Properties:
- ChEMBL ID: CHEMBL62789
- Molecule type: Small molecule
- Molecular weight: 346.39
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.19
- LogP: 2.13
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C1c2ccccc2-c2nc3c(CN4CCCC4)cccc3nc21
- Properties:
- ChEMBL ID: CHEMBL3758998
- Molecule type: Small molecule
- Molecular weight: 315.38
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.09
- LogP: 3.44
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HIV1 BH10 recombinant reverse transcriptase p66/p51 RNase H activity assessed as residual enzyme activity
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCCOCCCNC(=S)Nc1cc(OC)c(Cl)cc1OC
- Properties:
- ChEMBL ID: CHEMBL444940
- Molecule type: Small molecule
- Molecular weight: 346.88
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 51.75
- LogP: 3.46
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.53

## 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: Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
- Properties:
- ChEMBL ID: CHEMBL57
- Preferred name: NEVIRAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.12
- LogP: 2.65
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to GST-PPAR-gamma LBP (unknown origin) at 1 uM after 1 hr by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL3740956
- Molecule type: Small molecule
- Molecular weight: 376.33
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.13
- LogP: 2.44
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.81

## 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: O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL3740264
- Molecule type: Small molecule
- Molecular weight: 408.4
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.13
- LogP: 3.46
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Mycobacterium tuberculosis H37Rv MetAP1c in presence of 50 uM Co(2+) by Met-AMC substrate hydrolysis assay
- Assay organism: Mycobacterium tuberculosis H37Rv
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccsc1-c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL475078
- Molecule type: Small molecule
- Molecular weight: 206.27
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 40.46
- LogP: 3.13
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38000; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: Fc1ccc(CSc2nnc[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL568826
- Molecule type: Small molecule
- Molecular weight: 209.25
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 2.24
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to cloned human muscarinic M4 receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Muscarinic acetylcholine receptor M4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1O[C@H]([C@@H]2CCC[N+]2(C)C)C[S@@+]1[O-].[I-]
- Properties:
- ChEMBL ID: CHEMBL2093084
- Molecule type: Small molecule
- Molecular weight: 345.25
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 32.29
- LogP: -2.28
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 46773.51; units nM; pChEMBL 4.33

## Query Molecule B
- Canonical SMILES: C#CCOC(=O)C1=CCCN(C)C1
- Properties:
- ChEMBL ID: CHEMBL128365
- Preferred name: ARECAIDINE PROPARGYL ESTER
- Molecule type: Small molecule
- Molecular weight: 179.22
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 0.42
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 6.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GS[HiBiT]GS-tagged LDHA (unknown origin) expressed in HEK-293T cells measured after 1 hr by CESTA
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: L-lactate dehydrogenase A chain
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC(F)C4CCOC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
- Properties:
- ChEMBL ID: CHEMBL4792513
- Molecule type: Unknown
- Molecular weight: 656.71
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 137.4
- LogP: 4.89
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 201; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(Cc2c(-c3cccc(C#CC4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
- Properties:
- ChEMBL ID: CHEMBL4751209
- Molecule type: Unknown
- Molecular weight: 604.73
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 128.17
- LogP: 5.57
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NCI-H1975 cells harboring EGFR L858R/T790M mutant assessed as reduction in cell viability measured after 48 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1975
- Target name: NCI-H1975
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)nc3c2ccn3COC(=O)C(C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL4873503
- Molecule type: Unknown
- Molecular weight: 628.69
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 156.99
- LogP: 5.3
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4120; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)nc3[nH]ccc23)c1
- Properties:
- ChEMBL ID: CHEMBL4850239
- Molecule type: Unknown
- Molecular weight: 514.55
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 141.55
- LogP: 4.28
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DNA-PK
- Target name: DNA-dependent protein kinase catalytic subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1cc(N2CCOCC2)oc2cc3ccccc3cc12
- Properties:
- ChEMBL ID: CHEMBL175883
- Molecule type: Small molecule
- Molecular weight: 281.31
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.68
- LogP: 2.78
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: O=c1cc(N2CCOCC2)oc2ccc3ccccc3c12
- Properties:
- ChEMBL ID: CHEMBL367537
- Molecule type: Small molecule
- Molecular weight: 281.31
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.68
- LogP: 2.78
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biological Assay: Biological assay using monoamine oxidase or LSD1.
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccc(C#N)cc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3651599
- Molecule type: Small molecule
- Molecular weight: 374.49
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.37
- LogP: 2.44
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7400; units nM; pChEMBL 5.13; comment 218588

## Query Molecule B
- Canonical SMILES: O=C(CN[C@H]1C[C@@H]1c1ccccc1)N1CCN(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3651584
- Molecule type: Small molecule
- Molecular weight: 335.45
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 2.48
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Scintillation Proximity Assay: The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 μl contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. # A-7906), 50 nM cGMP (Sigma, cat. # G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. # TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat # SE-534) with or without a specific test compound. A range of concentrations of the potential inhibitor was used to generate data for calculating the concentration of inhibitor resulting in 50% of the effect (e.g. IC50, the concentration of the competitor inhibiting PDE10A activity by 50%). Non-specific activity was tested without the enzyme. The reaction was initiated by the addition of the substrate solution (cGMP and [3H]-cGMP) and allowed to progress for 20 minutes at room temperature. The reaction was terminated by adding 25 μl of YSi-SPA scintillation beads (GE Healthcare, cat. # RPNQ0150) in 18 mM zinc sulphate solution (stop reagent). After 1 h under shaking, the plate was centrifuged one minute at 170 g to allow beads to settle. Afterwards, radioactive counts were measured on a Perkin Elmer Top-Count Scintillation plate reader.
- Assay organism: Homo sapiens
- Target name: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(F)(F)F)c2nc(CCc3nc(N4CCCC4)nn3C)nn2c1C
- Properties:
- ChEMBL ID: CHEMBL3916270
- Molecule type: Small molecule
- Molecular weight: 393.42
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 64.14
- LogP: 2.88
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.45; units nM; pChEMBL 8.84; comment 418290

## Query Molecule B
- Canonical SMILES: Cc1ncc(C)n2nc(CCc3nc(N4CCCC4)n(CC4CC4)n3)nc12
- Properties:
- ChEMBL ID: CHEMBL3977007
- Molecule type: Small molecule
- Molecular weight: 366.47
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 77.03
- LogP: 2.13
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 8.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity of compound against rat lens aldose reductase
- Target name: Aldo-keto reductase family 1 member B1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1
- Properties:
- ChEMBL ID: CHEMBL266497
- Preferred name: SORBINIL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 236.2
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 0.64
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: Oc1c(F)cc(-n2cccc2)cc1F
- Properties:
- ChEMBL ID: CHEMBL2448565
- Molecule type: Small molecule
- Molecular weight: 195.17
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 25.16
- LogP: 2.46
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against Leishmania infantum amastigote form after 72 hrs by steady-Glo reagent based assay
- Assay organism: Leishmania infantum
- Target name: Leishmania infantum
- Target type: ORGANISM
- Target organism: Leishmania infantum

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
- Properties:
- ChEMBL ID: CHEMBL125
- Preferred name: MILTEFOSINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 407.58
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 58.59
- LogP: 5.68
- Rotatable bonds: 20
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2510; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: NC(=S)N/N=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4210646
- Molecule type: Small molecule
- Molecular weight: 354.26
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 59.64
- LogP: 3.74
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type KIT (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
- 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: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(F)c2)cc1C#Cc1cnc(N)nc1
- Properties:
- ChEMBL ID: CHEMBL4062017
- Molecule type: Small molecule
- Molecular weight: 458.54
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.38
- LogP: 2.91
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.5; units nM; pChEMBL 8.19

## 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: 0.17

Answer: 8.96