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: Cytotoxicity against human MDA-MB-231 cells
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL278315
- Preferred name: GELDANAMYCIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 560.64
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 163.48
- LogP: 2.41
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL394931
- Molecule type: Small molecule
- Molecular weight: 546.62
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 174.48
- LogP: 2.32
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PARP1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Poly [ADP-ribose] polymerase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1173055
- Preferred name: RUCAPARIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 323.37
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 56.92
- LogP: 2.98
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.8; units nM; pChEMBL 9.1

## Query Molecule B
- Canonical SMILES: O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL521686
- Preferred name: OLAPARIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 434.47
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.37
- LogP: 2.35
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
- Assay organism: Oryctolagus cuniculus
- Assay tissue: Aorta
- Target name: Type-1 angiotensin II receptor
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2C(=O)c1ccccc1C#N
- Properties:
- ChEMBL ID: CHEMBL135522
- Molecule type: Small molecule
- Molecular weight: 435.53
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 74.81
- LogP: 4.73
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 670; units nM; pChEMBL 6.17

## Query Molecule B
- Canonical SMILES: CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2ccccc2C#N)c1
- Properties:
- ChEMBL ID: CHEMBL278656
- Molecule type: Small molecule
- Molecular weight: 419.53
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 59.43
- LogP: 5.53
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in CB17 SCID mouse assessed as induction of adverse effect at 10 mg/kg, po
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2cncc(-c3ccc(C4CCN(C)CC4)cc3)c2C)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4633241
- Molecule type: Unknown
- Molecular weight: 432.56
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 43.82
- LogP: 5.56
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.51

## 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: COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1F
- Properties:
- ChEMBL ID: CHEMBL4636120
- Molecule type: Unknown
- Molecular weight: 407.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 46.62
- LogP: 4.29
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Analgesic activity in mouse assessed as pain response at 20 mg/kg, iv pretreated with compound for 30 mins followed by THP addition and measured after 60 mins by hot plate test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C)[C@@H](NC(=O)CNC(=O)[C@@H](C)N)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(=O)N[C@H](CCCCN)C(N)=O)[C@H](C)O)C(C)C)[C@H](C)CC)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5092395
- Molecule type: Unknown
- Molecular weight: 1821.38
- Heavy atoms: 129
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 21
- TPSA: 655.57
- LogP: -0.41
- Rotatable bonds: 61
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.02

## 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@@H](C)[C@@H](NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)[C@H](C)CC)C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5089558
- Molecule type: Unknown
- Molecular weight: 2045.53
- Heavy atoms: 146
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 23
- TPSA: 685.8
- LogP: 2.02
- Rotatable bonds: 61
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GST-tagged human ALK cytoplasmic domain (1058-1620) expressed in Sf21 insect cells using GST-tagged human recombinant PLC-gamma/substrate by ELISA
- Assay organism: Homo sapiens
- Target name: ALK tyrosine kinase receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C2CCN(C[C@@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
- Properties:
- ChEMBL ID: CHEMBL2158526
- Molecule type: Small molecule
- Molecular weight: 564.71
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 112.3
- LogP: 4.1
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
- Properties:
- ChEMBL ID: CHEMBL2158523
- Molecule type: Small molecule
- Molecular weight: 521.65
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 95.31
- LogP: 3.3
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H] N-methylscopolamine from human muscarinic M2 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Muscarinic acetylcholine receptor M2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL26505
- Preferred name: APROFENE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 325.45
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 3.88
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 107; units nM; pChEMBL 6.97

## Query Molecule B
- Canonical SMILES: CCN(CC)CCOC(=O)c1ccccc1Sc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2377262
- Molecule type: Small molecule
- Molecular weight: 363.91
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 29.54
- LogP: 4.99
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC3 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1
- Properties:
- ChEMBL ID: CHEMBL3622533
- Preferred name: FIMEPINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 508.56
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 138.72
- LogP: 2.14
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.8; units nM; pChEMBL 8.74

## Query Molecule B
- Canonical SMILES: Cn1cc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL4283683
- Preferred name: DOMATINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 447.52
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 112.01
- LogP: 3.36
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human LC-1F cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: LC-1F
- Target name: LC-1F
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL27759
- Preferred name: ENTINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 376.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 106.34
- LogP: 3.34
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1120.07; units nM; pChEMBL 5.95

## Query Molecule B
- Canonical SMILES: CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL1084546
- Preferred name: PF-00562271
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 507.5
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 129.21
- LogP: 3.14
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 4.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of Escherichia coli 16S rRNA cleavage at 10 ug/20 mL by gel electrophoresis
- Assay organism: Escherichia coli
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: CC(C)=C1CC[N+]([O-])=C1C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H](O)[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL486263
- Preferred name: PLAKINAMINE E
- Molecule type: Small molecule
- Molecular weight: 482.75
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.54
- LogP: 6.18
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.3

## 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)=C1CCN=C1C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H](O)[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL474920
- Preferred name: LOKYSTEROLAMINE A
- Molecule type: Small molecule
- Molecular weight: 466.75
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.83
- LogP: 6.67
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo activation of FXR in CDAHFD-induced nonalcoholic steatohepatitis C57BL/6J mouse model assessed as reduction in liver fibrosis at 80 mg/kg, po administered daily for 4 weeks by picrosirius red staining method
- Assay organism: Mus musculus
- Target name: Bile acid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1
- Properties:
- ChEMBL ID: CHEMBL192966
- Preferred name: FEXARAMINE
- Molecule type: Small molecule
- Molecular weight: 496.65
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.85
- LogP: 6.72
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.26

## 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: COC(=O)/C=C/c1cc(F)cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)c(C#N)c2)C(=O)C2CCCCC2)c1
- Properties:
- ChEMBL ID: CHEMBL5206774
- Molecular weight: 539.65
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.64
- LogP: 6.73
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.65

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 expressing L858R/T790M/C797S assessed as cell viability measured after 72 hrs hrs by CellTiter Glo assay
- 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=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL4650319
- Preferred name: MOBOCERTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 585.71
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 113.85
- LogP: 5.08
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2168.1; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)CN1/C(=N/C2=O)Nc2ccc(CN3CCN(C)CC3)cc21
- Properties:
- ChEMBL ID: CHEMBL4537790
- Molecule type: Unknown
- Molecular weight: 542.69
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 91.12
- LogP: 3.77
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 8.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]TARC from human CCR4 expressed in CHO membranes by SPA
- Assay organism: Homo sapiens
- Target name: C-C chemokine receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc32)c1
- Properties:
- ChEMBL ID: CHEMBL2018962
- Molecule type: Small molecule
- Molecular weight: 490.99
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.32
- LogP: 3.97
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 316.23; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: COc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc32)c1
- Properties:
- ChEMBL ID: CHEMBL2018957
- Molecule type: Small molecule
- Molecular weight: 463.97
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.45
- LogP: 4.62
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of TGF-beta1 in mouse Mlg cells assessed as decrease in cell viability at 10 uM after 24 hrs by MTT assay
- Assay organism: Mus musculus
- Target name: Transforming growth factor beta-1 proprotein
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)/C=C/C(=O)OCC)[C@]4(CO4)[C@@H]3C[C@H]12
- Properties:
- ChEMBL ID: CHEMBL4289703
- Molecule type: Small molecule
- Molecular weight: 390.43
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 91.43
- LogP: 2.09
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.31

## 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: C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](O)[C@]4(CO4)[C@@H]3C[C@H]12
- Properties:
- ChEMBL ID: CHEMBL4285415
- Molecule type: Small molecule
- Molecular weight: 264.32
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.06
- LogP: 1.42
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1