jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Bacillus anthracis PA U7 mutant assessed as reduction in PA83 level in CHO C4 cells at 100 uM after 1 hr by Western blot analysis relative to untreated-control in presence of lethal factor
- Assay organism: Bacillus anthracis
- Assay cell type: CHO
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ccccc1NC(=O)c1ccc(C(=O)Nc2ccccc2C(N)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2179142
- Molecule type: Small molecule
- Molecular weight: 402.41
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 144.38
- LogP: 2.39
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## 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: Oc1ccccc1/C=N/c1ccc(Cc2ccc(/N=C/c3ccccc3O)c(O)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL2179141
- Molecule type: Small molecule
- Molecular weight: 438.48
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 105.64
- LogP: 5.6
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal Flag-GFP-TEV site-Met48 recombinant pig gastric H(+)/K(+) ATPase alpha A339S mutant/beta subunit activity in HEK293 cells by colorimetric microplate reader
- Assay organism: Sus scrofa
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1nc2cc(C(=O)N(C)C)cc(O[C@H]3CCOc4cc(F)cc(F)c43)c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4297583
- Preferred name: TEGOPRAZAN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 387.39
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.45
- LogP: 3.75
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3C2C)c1C
- Properties:
- ChEMBL ID: CHEMBL1618279
- Preferred name: REVAPRAZAN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 362.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.05
- LogP: 5.1
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-1alpha,25(OH)2D3 from recombinant rat VDR after overnight incubation by scintillation counting
- Assay organism: Rattus norvegicus
- Target name: Vitamin D3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)[C@H](C)CCC(C)(C)O)CC[C@@H]23)C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2059269
- Molecule type: Small molecule
- Molecular weight: 430.67
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.95
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.04; units nM; pChEMBL 10.4

## Query Molecule B
- Canonical SMILES: C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL605525
- Preferred name: DP001
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 416.65
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.7
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 10
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human sex hormone binding globulin at 10 to 20 uCi/mL after 60 mins by instant thin layer chromatography
- Assay organism: Homo sapiens
- Target name: Sex hormone-binding globulin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1[125I]
- Properties:
- ChEMBL ID: CHEMBL572275
- Molecule type: Small molecule
- Molecular weight: 432.08
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 151.08
- LogP: -1.1
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.35

## 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: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CCC(=O)O[C@H]3C[C@H](n4cc([125I])c(=O)[nH]c4=O)O[C@@H]3CO)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL568976
- Molecule type: Small molecule
- Molecular weight: 724.61
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 153.99
- LogP: 3.64
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Src (unknown origin)
- Assay organism: Homo sapiens
- Target name: Proto-oncogene tyrosine-protein kinase Src
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nn(C3CCC3)c3ncnc(N)c23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1233881
- Molecule type: Small molecule
- Molecular weight: 325.37
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.08
- LogP: 2.82
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 170; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: Cn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL1234815
- Molecule type: Small molecule
- Molecular weight: 275.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.62
- LogP: 2.77
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of acidocalcisome alkalinization in trypomastigotes form of Trypanosoma cruzi Y assessed as upregulation of Ca2+ level at IC50 using acridine orange measured after 60 min by fluorescent based assay
- Assay organism: Trypanosoma cruzi
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CCCCCCCCCCCCCC/C=C1/C[C@H](CO)OC1=O
- Properties:
- ChEMBL ID: CHEMBL4847835
- Molecule type: Unknown
- Molecular weight: 336.52
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 5.48
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.19

## 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: CCCCCCCCCCCCCCCCCCCCC/C=C1/C[C@H](CO)OC1=O
- Properties:
- ChEMBL ID: CHEMBL4846430
- Molecule type: Unknown
- Molecular weight: 422.69
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 8.04
- Rotatable bonds: 21
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: susceptible
- Assay description: Susceptibility testing against Pseudomonas aeruginosa PAE_NUH04; R=Resistant
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
- Properties:
- ChEMBL ID: CHEMBL130
- Preferred name: CHLORAMPHENICOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 323.13
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.7
- LogP: 0.91
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: susceptible 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 Resistant

## Query Molecule B
- Canonical SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL8
- Preferred name: CIPROFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 331.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.57
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. Late stage assay provider results from the probe development effort to identify inhibitors of PME-1: fluorescence-based dose response biochemical gel-based competitive Activity-Based Protein Profiling (ABPP) inhibition of ABHD10 Set 1. (Class of assay: confirmatory)
- Assay organism: Mus musculus
- Target name: Palmitoyl-protein thioesterase ABHD10, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(c2ccc(Cl)cc2)C(=O)N(C(=O)OC)N1C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL2133406
- Molecule type: Small molecule
- Molecular weight: 326.74
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.15
- LogP: 2.54
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.83

## 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; value 103; units nM; comment active

## Query Molecule B
- Canonical SMILES: CC[C@@]1(c2ccc(C)cc2)C(=O)N(C(=O)OC(C)C)N1C(=O)OC(C)C
- Properties:
- ChEMBL ID: CHEMBL2136724
- Molecule type: Small molecule
- Molecular weight: 362.43
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.15
- LogP: 3.75
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against promastigotes of Leishmania major after 72 hrs by Neubauer counting chamber-based microscopic analysis
- Assay organism: Leishmania major
- Target name: Leishmania major
- Target type: ORGANISM
- Target organism: Leishmania major

## Reference Molecule A
- Canonical SMILES: COc1ccccc1C(=O)N/N=C/c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL2382049
- Molecule type: Small molecule
- Molecular weight: 270.29
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.92
- LogP: 2.16
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 57410; units nM; pChEMBL 4.24

## Query Molecule B
- Canonical SMILES: COc1ccccc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL2382044
- Molecule type: Small molecule
- Molecular weight: 299.29
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 93.83
- LogP: 2.37
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against GFP reporter gene expressing human HOG.R5 cells at 10 ug/mL
- Assay organism: Homo sapiens
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(=O)CC/C(=C/C1=C(C)CCC1=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL464962
- Preferred name: LITSEACHROMOLAEVANE B
- Molecule type: Small molecule
- Molecular weight: 234.34
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 3.62
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.73

## 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=C1CC[C@@H](O)[C@]2(C)CC[C@H](C(C)C)[C@@H](O)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL461400
- Molecule type: Small molecule
- Molecular weight: 238.37
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 2.75
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EGFR (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell survival
- Assay organism: Homo sapiens
- Assay cell type: BaF3
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1nccc1-c1cc2c(Nc3ccc(OCc4ccccc4)cc3)ncnc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5632436
- Molecular weight: 396.45
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.65
- LogP: 4.68
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: c1ccc(COc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5200160
- Molecular weight: 316.36
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.83
- LogP: 4.28
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of DNA damage in human NCI-H460 cells at 0.1 to 0.4 uM assessed as increase in p-H2AX levels and measured by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)C=Cc1ccc(-c2ccc(OCC(=O)NO)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5207505
- Molecular weight: 447.53
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.86
- LogP: 4.8
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.32

## 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(Oc1ccc(-c2ccc(C=CC(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2)C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL5184014
- Molecular weight: 461.56
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.86
- LogP: 5.19
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse BaF3 cells transfected with wild type CD74-NTRK1 (unknown origin) harbouring G667C mutation assessed as cell viability measured after 72 hrs by Micro plate reader method
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@@H](Nc1ccc2[nH]nc(/C=C/c3ccccn3)c2c1)c1cc(F)cc(F)c1
- Properties:
- ChEMBL ID: CHEMBL4792981
- Molecule type: Unknown
- Molecular weight: 376.41
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 53.6
- LogP: 5.58
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31; units nM; pChEMBL 7.51

## Query Molecule B
- Canonical SMILES: O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL3889654
- Preferred name: LAROTRECTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 428.44
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86
- LogP: 2.95
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability of the compound in phosphate buffer assessed as Aspergillus oryzae beta-galactosidase-mediated compound hydrolysis at 5 x 10'-5 M at pH 7.2 at 37 degC measured within 96 hrs by HPLC analysis
- Assay organism: Aspergillus oryzae
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/c2cc(OC)cc(OC)c2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL3739825
- Molecule type: Small molecule
- Molecular weight: 448.47
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 127.07
- LogP: 1.06
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.44

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/c2cc(OC)cc(OC)c2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL3740283
- Molecule type: Small molecule
- Molecular weight: 478.49
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 136.3
- LogP: 1.07
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at p38 MAPK alpha (unknown origin)
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4ccccc4c3)nn2)CC1
- Properties:
- ChEMBL ID: CHEMBL4129018
- Preferred name: MW-150
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 381.48
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 45.15
- LogP: 4.11
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 230; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL119385
- Preferred name: NEFLAMAPIMOD
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 436.27
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.26
- LogP: 5.49
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 8