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 MCF10A cells assessed as growth inhibition after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF-10A
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(=O)Oc1ccc(COP(=O)(OCc2ccc(OC(C)=O)cc2)OC2C3OCOC2C(OCc2ccccc2)C(OP(=O)(OCc2ccc(OC(C)=O)cc2)OCc2ccc(OC(C)=O)cc2)C3OCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3408228
- Molecule type: Small molecule
- Molecular weight: 1125.02
- Heavy atoms: 79
- Hydrogen bond acceptors: 20
- TPSA: 231.64
- LogP: 10.47
- Rotatable bonds: 26
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23240; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: CC(=O)Oc1ccc(COP(=O)(OCc2ccc(OC(C)=O)cc2)OC2C3OC4OC(C3OCc3ccccc3)C(OCc3ccccc3)C2O4)cc1
- Properties:
- ChEMBL ID: CHEMBL3408219
- Molecule type: Small molecule
- Molecular weight: 746.7
- Heavy atoms: 53
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 13
- TPSA: 143.51
- LogP: 6.41
- Rotatable bonds: 16
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of KDM5A/KDM5B in human ZR-75-1 cells assessed as increase in H3K4me3 level after 72 hrs by fluorometric immunoassay
- Assay organism: Homo sapiens
- Assay cell type: ZR-75-1
- Target name: Lysine-specific demethylase 5A/5B
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
- Properties:
- ChEMBL ID: CHEMBL3786952
- Molecule type: Small molecule
- Molecular weight: 343.77
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.24
- LogP: 3.51
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccnc(-n2nccc2OCc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL4225358
- Molecule type: Small molecule
- Molecular weight: 295.3
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.24
- LogP: 2.54
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
- Assay organism: Homo sapiens
- Target name: Rho-associated protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1NC(=O)Nc1ccc(-c2ncnc3[nH]cc(C)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL3410030
- Molecule type: Small molecule
- Molecular weight: 373.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 91.93
- LogP: 4.59
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6652; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ncnc4[nH]ccc34)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL1951344
- Molecule type: Small molecule
- Molecular weight: 414.47
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 111.8
- LogP: 4.41
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human mu opioid assessed as stimulation of GDP-induced [35S]GTPgammaS binding
- Assay organism: Homo sapiens
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL512258
- Molecule type: Small molecule
- Molecular weight: 437.41
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.26
- LogP: 6.56
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4525; units nM; pChEMBL 5.34

## Query Molecule B
- Canonical SMILES: OC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL466847
- Molecule type: Small molecule
- Molecular weight: 438.4
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 6.6
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability of compound in PBS buffer measured after 1 day at room temperature by HPLC analysis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCOCCOCCOCCOCCOCCOCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4740171
- Molecule type: Unknown
- Molecular weight: 1485.75
- Heavy atoms: 104
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 21
- TPSA: 466.63
- LogP: 0.76
- Rotatable bonds: 52
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.02

## 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: CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4779503
- Molecule type: Unknown
- Molecular weight: 2052.33
- Heavy atoms: 145
- Hydrogen bond donors: 27
- Hydrogen bond acceptors: 28
- TPSA: 753.31
- LogP: -4.45
- Rotatable bonds: 58
- Ring count: 9
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for the displacement of [3H]-5-HT to 5-hydroxytryptamine 1D receptor recognition sites in pig caudate membranes
- Target name: 5-hydroxytryptamine receptor 1D
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
- Properties:
- ChEMBL ID: CHEMBL128
- Preferred name: SUMATRIPTAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 295.41
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.2
- LogP: 1.32
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19.95; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: NCCc1c[nH]c2ccc(O)cc12
- Properties:
- ChEMBL ID: CHEMBL39
- Preferred name: SEROTONIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 176.22
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 62.04
- LogP: 1.37
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HeLa cells assessed as nuclear fragmentation at 1 uM after 48 hrs by Hoechst 33342 staining-based fluorescence microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)/C=C/c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL3263404
- Molecule type: Small molecule
- Molecular weight: 515.48
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.09
- LogP: 5.62
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.29

## 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: COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)/C=C/c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL3263403
- Molecule type: Small molecule
- Molecular weight: 465.48
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.09
- LogP: 4.74
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human PC3 cells at <10 uM after 96 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCNC(C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(F)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL4100432
- Molecule type: Small molecule
- Molecular weight: 511.65
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.4
- LogP: 8.19
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.22

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCNC(C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(F)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL4090957
- Molecule type: Small molecule
- Molecular weight: 413.46
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.4
- LogP: 5.46
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant wild type EGFR-TK (unknown origin) by ELISA
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(Nc2ccccc2)n2c(=O)ccc3cc(O)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4872030
- Molecule type: Unknown
- Molecular weight: 372.42
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.49
- LogP: 4.37
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14260; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(c2ccc(OC)cc2)n2c(=O)ccc3cc(O)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4863109
- Molecule type: Unknown
- Molecular weight: 402.45
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 72.72
- LogP: 4.38
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-bacterial activity against Klebsiella pneumoniae ATCC 4352 by 2-fold microtiter broth dilution method
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: COc1ccc(C=C2OC(=O)C([C@@H](O)c3cc(Br)c(OC)c(Br)c3)=C2c2cc(Br)c(O)c(Br)c2)cc1Br
- Properties:
- ChEMBL ID: CHEMBL4063004
- Molecule type: Small molecule
- Molecular weight: 824.94
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.22
- LogP: 8.31
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.24

## 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: COc1c(Br)cc([C@H](O)C2=C(c3ccc(O)c(Br)c3)/C(=C/c3cc(Br)c(O)c(Br)c3)OC2=O)cc1Br
- Properties:
- ChEMBL ID: CHEMBL4064483
- Molecule type: Small molecule
- Molecular weight: 810.91
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.22
- LogP: 8
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in Baculovirus infected insect cells in presence of ATP
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(CCCCCC(=O)NO)n1cc(-c2ncnc3[nH]ccc23)cn1
- Properties:
- ChEMBL ID: CHEMBL4095596
- Molecule type: Small molecule
- Molecular weight: 342.4
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 108.72
- LogP: 2.84
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24; units nM; pChEMBL 7.62

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCn1cc(-c2ncnc3[nH]ccc23)cn1)NO
- Properties:
- ChEMBL ID: CHEMBL4060201
- Molecule type: Small molecule
- Molecular weight: 328.38
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 108.72
- LogP: 2.28
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 8.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC6 in human HeLaS3 cells preincubated for 15 mins followed by HDAC-Glo substrate addition measured after 30 to 45 mins by ELISA
- Assay organism: Homo sapiens
- Assay cell type: HeLa S3
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCC(CCCCCC(=O)Nc1ccccc1)C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL3982264
- Molecule type: Small molecule
- Molecular weight: 348.49
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 4.67
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: 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

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 7.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-NASH activity in MCD diet-induced nonalcoholic steatohepatitis C57BL/6 mouse assessed as decrease in serum TNF-alpha level at 3 to 30 mg/kg,po administrated for 28 days
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CNc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5630731
- Molecular weight: 423.55
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.63
- LogP: 5.74
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- 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: CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3707395
- Preferred name: ELAFIBRANOR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 384.5
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 5.16
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
- Target name: Cytochrome P450 2C19
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCOC(=O)c1ccc(N)cc1
- Properties:
- ChEMBL ID: CHEMBL569
- Preferred name: PROCAINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 236.31
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.56
- LogP: 1.77
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.6

## 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 AC50; comment inactive
- type AC50; comment inactive

## Query Molecule B
- Canonical SMILES: CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL15770
- Preferred name: SULINDAC
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 356.42
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 60.36
- LogP: 4.37
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human MCF7 cells incubated for 48 hrs by MTT reagent based ELISA reader analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2-c1cc(OC)c(OC)c(OC)c1)OCO3
- Properties:
- ChEMBL ID: CHEMBL5435208
- Molecular weight: 558.54
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 127.57
- LogP: 3.5
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 101.1; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(-c4ccc(OC)cc4)c4c(cc3nc2-1)OCO4
- Properties:
- ChEMBL ID: CHEMBL5406163
- Molecular weight: 498.49
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 109.11
- LogP: 3.48
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.79