jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiprotozoal activity against Entamoeba histolytica HM-1:IMSS trophozoites after 72 hrs by microdilution method
- Assay organism: Entamoeba histolytica
- Target name: Entamoeba histolytica
- Target type: ORGANISM
- Target organism: Entamoeba histolytica

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=N/NC(=O)CCN2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3127922
- Molecule type: Small molecule
- Molecular weight: 481.98
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 79.29
- LogP: 3.57
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11600; units nM; pChEMBL 4.94

## Query Molecule B
- Canonical SMILES: COc1cc(/C=N/NC(=O)CCN2CCN(c3ccnc4cc(Cl)ccc34)CC2)ccc1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3127924
- Molecule type: Small molecule
- Molecular weight: 509.99
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 96.36
- LogP: 3.48
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
- Assay organism: Sus scrofa
- Target name: Liver carboxylesterase
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: I.NC1=NCC(CI)S1
- Properties:
- ChEMBL ID: CHEMBL3754246
- Molecule type: Small molecule
- Molecular weight: 370
- Heavy atoms: 9
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.38
- LogP: 1.47
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.56

## 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: CC(C)(C)c1cc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc(C(C)(C)C)c1O.I
- Properties:
- ChEMBL ID: CHEMBL3752567
- Molecule type: Small molecule
- Molecular weight: 678.46
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 35.83
- LogP: 7.51
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Src protein tyrosine kinase
- Target name: Proto-oncogene tyrosine-protein kinase Src
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CCC(n2cc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL54382
- Molecule type: Small molecule
- Molecular weight: 452.56
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.27
- LogP: 4.36
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
- Properties:
- ChEMBL ID: CHEMBL1170878
- Molecule type: Small molecule
- Molecular weight: 598.18
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.18
- LogP: 6.03
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24900; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: CCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
- Properties:
- ChEMBL ID: CHEMBL537424
- Molecule type: Small molecule
- Molecular weight: 514.11
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.88
- LogP: 5.41
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of HIV-LTR transactivation assessed by GFP expression in Jurkat cells at 50 uM after 36 hrs by flow cytometry
- Assay organism: Human immunodeficiency virus
- Assay cell type: Jurkat
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(CC(=O)O[C@H]2[C@@H](C)C[C@@]34O[C@@]23/C=C(\C)C(OC(C)=O)[C@H](OC(C)=O)[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C4=O)C2(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL232694
- Molecule type: Small molecule
- Molecular weight: 640.73
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 144.03
- LogP: 3.93
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.19

## 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: CC(=O)OC1/C(C)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(=O)Cc2ccccc2)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC(C)=O)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL392840
- Molecule type: Small molecule
- Molecular weight: 610.7
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 134.8
- LogP: 3.92
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against bloodstream form of Trypanosoma brucei gambiense Feo assessed as reduction in parasite growth
- Assay organism: Trypanosoma brucei gambiense
- Target name: Trypanosoma brucei gambiense
- Target type: ORGANISM
- Target organism: Trypanosoma brucei gambiense

## Reference Molecule A
- Canonical SMILES: CCC1S/C(=N\N=C\c2c(-c3ccccc3)[nH]c3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4567421
- Molecule type: Unknown
- Molecular weight: 362.46
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.61
- LogP: 4.17
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.54

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

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

## Query Molecule B
- Canonical SMILES: CCOC(=O)C(Cc1ccccc1)N1C(=O)/C(=C/Nc2nccs2)SC1=S
- Properties:
- ChEMBL ID: CHEMBL4779161
- Molecule type: Unknown
- Molecular weight: 419.55
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 71.53
- LogP: 3.43
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug metabolism assessed as (5R,7S)-7-(4-fluorophenyl)-2-(3-methoxy-4-(3-methyl-1H-1,2,4-triazol-1-yl)phenylamino)-4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-ol metabolite formation by LC/MS analysis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1CC[C@H]2c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4209316
- Molecule type: Small molecule
- Molecular weight: 445.5
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 89.78
- LogP: 4.38
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.46

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1CC[C@@H]2c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4793756
- Molecule type: Unknown
- Molecular weight: 445.5
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 89.78
- LogP: 4.38
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC6 in human HeLa cells assessed as increase in alpha-tubulin acetylation at 0.1 to 10 uM after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL2018302
- Preferred name: TUBASTATIN A
- Molecule type: Small molecule
- Molecular weight: 335.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.5
- LogP: 2.8
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.57

## 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=C(CCc1csc(/C=C/c2ccc(F)cc2)n1)NO
- Properties:
- ChEMBL ID: CHEMBL4436629
- Molecule type: Unknown
- Molecular weight: 292.33
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.22
- LogP: 2.89
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Homo sapiens (human) aromatase assessed as 3H2O formation using [1beta,2beta-3H]testosterone as substrate by liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Target name: Aromatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C/c2ccccc2OCCCn2ccnc2)Cc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2235952
- Molecule type: Small molecule
- Molecular weight: 344.41
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 44.12
- LogP: 4.17
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: CCC1(c2ccc(N)cc2)CCC(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL488
- Preferred name: AMINOGLUTETHIMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 232.28
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.19
- LogP: 1.35
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: p38 MAPKγ Enzyme Inhibition: The inhibitory activities of compounds of the invention against p38MAPKγ (MAPK12: Invitrogen), were evaluated in a similar fashion to that described hereinabove. The enzyme (800 ng/mL, 2.5 μL) was incubated with the test compound (2.5 μL at either 4 μg/mL, 0.4 μg/mL, 0.04 μg/mL, or 0 μg/mL) for 2 hr at RT. The FRET peptides (8 μM, 2.5 μL), and appropriate ATP solution (2.5 μL, 400 μM) was then added to the enzymes/compound mixtures and incubated for 1 hr. Development reagent (protease, 5 μL) was added for 1 hr prior to detection in a fluorescence microplate reader (Varioskan® Flash, Thermo Scientific).
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccccc4)n3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3701217
- Molecule type: Small molecule
- Molecular weight: 583.7
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 105.99
- LogP: 8.6
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.17

## 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 IC50; relation =; value 3739; units nM; pChEMBL 5.43; comment 647396

## Query Molecule B
- Canonical SMILES: COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccccc4)n3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL5896806
- Molecular weight: 599.7
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 115.22
- LogP: 8.3
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human BACE1 by SEAP reporter gene assay
- Assay organism: Homo sapiens
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3cc(F)c(F)cc3F)C(=O)N2)c1
- Properties:
- ChEMBL ID: CHEMBL410865
- Molecule type: Small molecule
- Molecular weight: 569.63
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 96.94
- LogP: 2.94
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5590; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CN(Cc3cc(F)cc(F)c3)C(=O)N2)c1
- Properties:
- ChEMBL ID: CHEMBL260621
- Molecule type: Small molecule
- Molecular weight: 600.66
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 93.7
- LogP: 4.31
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human full length His6-tagged PI4KIII beta expressed in Sf9 cells incubated for 20 mins in presence of [gamma-33P ATP] by scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Phosphatidylinositol 4-kinase beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1nc(-c2sc(NC(C)=O)nc2C)cs1
- Properties:
- ChEMBL ID: CHEMBL4461468
- Molecule type: Unknown
- Molecular weight: 308.39
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 83.98
- LogP: 2.66
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 140; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1nc(C)c(-c2csc(NC(=O)/C=C/C(C)C)n2)s1
- Properties:
- ChEMBL ID: CHEMBL4528964
- Molecule type: Unknown
- Molecular weight: 350.47
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 83.98
- LogP: 3.68
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: MGH121
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
- Properties:
- ChEMBL ID: CHEMBL3545311
- Preferred name: BRIGATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 584.11
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 85.86
- LogP: 5.09
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 155.3; units nM; pChEMBL 6.81
- type IC50; relation =; value 592.1; units nM; pChEMBL 6.23

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL3353410
- Preferred name: OSIMERTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 499.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.55
- LogP: 4.51
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 6.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human OVCAR-8 cells assessed as inhibition of cell growth incubated for 72 hrs by SRB method
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-8
- Target name: OVCAR-8
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2nc[nH]c3nccc2-3)CC1
- Properties:
- ChEMBL ID: CHEMBL2325741
- Preferred name: CAPIVASERTIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 428.92
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 120.16
- LogP: 2.1
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4480; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: Cl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL4556790
- Molecule type: Unknown
- Molecular weight: 450.89
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.95
- LogP: 3.8
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.45