jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Substrate activity at COMT (unknown origin) assessed as N-(2-Fluoro-4,5-dimethoxyphenethyl)octanamide formation in presence of cofactor SAM at 180 mins by HPLC analysis
- Assay organism: Homo sapiens
- Target name: Catechol O-methyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL4226014
- Molecule type: Small molecule
- Molecular weight: 279.38
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.56
- LogP: 3.12
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.48

## 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: CCCCCCCC(=O)NCCc1cc(O)c(O)cc1F
- Properties:
- ChEMBL ID: CHEMBL4789649
- Molecule type: Unknown
- Molecular weight: 297.37
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.56
- LogP: 3.26
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length PI3Kalpha (unknown origin) assessed as reduction in PIP3 formation using PIP2 as substrate after 45 mins by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(N)cccc1N
- Properties:
- ChEMBL ID: CHEMBL1489438
- Molecule type: Small molecule
- Molecular weight: 122.17
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 52.04
- LogP: 1.16
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: Oc1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL280998
- Preferred name: CATECHOL
- Molecule type: Small molecule
- Molecular weight: 110.11
- Heavy atoms: 8
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 1.1
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as reduction in cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCc1ccc(OCCC)c(-c2ccc(O)c(CC=C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL1829021
- Molecule type: Small molecule
- Molecular weight: 308.42
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 5.31
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14720; units nM; pChEMBL 4.83

## Query Molecule B
- Canonical SMILES: C=CCc1ccc(O)c(-c2ccc(OCCCc3c4[n+](cc5c(OC)c(OC)ccc35)CCc3cc5c(cc3-4)OCO5)c(CC=C)c2)c1.[I-]
- Properties:
- ChEMBL ID: CHEMBL4741674
- Molecule type: Unknown
- Molecular weight: 769.68
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 70.26
- LogP: 4.94
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity against human mGluR1a assessed as effect on cAMP production in RGT cells upto 100 uM
- Assay organism: Homo sapiens
- Assay cell type: RGT
- Target name: Metabotropic glutamate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@]1(C(=O)O)CS[C@H]2[C@H](C(=O)O)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL8839
- Preferred name: LY-389795
- Molecule type: Small molecule
- Molecular weight: 203.22
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 100.62
- LogP: -0.79
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.54

## 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: N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL8759
- Preferred name: EGLUMETAD
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 185.18
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: -0.49
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of trypsin-like activity of 20S proteasome beta 2 subunit by fluorimeter
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL64925
- Preferred name: MG-132
- Molecule type: Protein
- Molecular weight: 475.63
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.6
- LogP: 3.59
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1398; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: COC(=O)/C=C/[C@H](CC(C)C)NC(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)C(=O)NC(=O)[C@H](C)N)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL502048
- Molecule type: Small molecule
- Molecular weight: 624.78
- Heavy atoms: 44
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 228.88
- LogP: 0.18
- Rotatable bonds: 19
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 5.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Human SGLT2 Inhibition Assay: Human sodium/glucose co-transporter type 2 (SGLT2; accession number P31639; GI:400337) was cloned into pIRESpuro2 vector for mammalian expression (construct: HA-SGLT2-pIRESpuro2). HEK293 cells were transfected with the human HA-SGLT2-pIRESpuro2 vector and the bulk stable cell line was selected in presence of 0.5 μg/mL of puromycin. Human HA-SGLT2 cells were maintained in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin. The HEK293 cells expressing the human HA-SGLT2 were seeded in 384 well plates (30,000 cells/well) in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin, then incubated overnight at 37 C, 5% CO2. Cells were then washed with uptake buffer (140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 5 mM Tris, 1 mg/mL bovine serum albumin (BSA), pH 7.3). Twenty microliters of uptake buffer with or without testing compounds were added to the cells. Then, 20 microliters of uptake buffer containing 14C-AMG (100 nCi) were added to the cells. The cell plates were incubated at 37° C., 5% CO2 for 1-2 hours. After washing the cells with uptake buffer, scintillation fluid was added (40 microliters/well) and 14C-AMG uptake was measured by counting radioactivity using a scintillation coulter (TopCoulter NXT; Packard Instruments).
- Assay organism: Homo sapiens
- Target name: Sodium/glucose cotransporter 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCCC(=O)NC(C)(CO)CO)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5856190
- Molecular weight: 563.71
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 148.71
- LogP: 1.84
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3; comment 474428

## Query Molecule B
- Canonical SMILES: CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCC[C@H](N)C(=O)O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5998471
- Molecular weight: 475.61
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 133.24
- LogP: 2.16
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Negative allosteric modulation of human GluN1a/GluN2B receptor expressed in CHO cells assessed as inhibition of glutamate and glycine-induced calcium flux preincubated for 5 mins followed by glutamate and glycine addition and measured after 5 mins by calcium 5 dye based FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1csc(-c2cnc3c(c2)n(CC(=O)N(C)C)c(=O)n3C)c1
- Properties:
- ChEMBL ID: CHEMBL4799503
- Molecule type: Unknown
- Molecular weight: 330.41
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.13
- LogP: 1.86
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 216; units nM; pChEMBL 6.67

## Query Molecule B
- Canonical SMILES: Cn1c(=O)n(CC(=O)N2CCC2)c2cc(-c3ccc(C(F)F)s3)cnc21
- Properties:
- ChEMBL ID: CHEMBL4750166
- Molecule type: Unknown
- Molecular weight: 378.4
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.13
- LogP: 2.63
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SKHep cells incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SKHep
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)C(=O)c1c-2c(N2CCN(C(=O)CNCCCN(C)C)CC2)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3585493
- Molecule type: Small molecule
- Molecular weight: 487.6
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 78.01
- LogP: 2.64
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13100; units nM; pChEMBL 4.88

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)C(=O)c1c-2c(N2CCN(C(=O)CN3CCNCC3)CC2)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3585494
- Molecule type: Small molecule
- Molecular weight: 471.56
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 78.01
- LogP: 2.01
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells after 48 hrs by crystal violet dye assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)C/C(C(=O)/C=C/c1ccccc1)=C(O)\C=C\c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1922721
- Molecule type: Small molecule
- Molecular weight: 334.37
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.6
- LogP: 4.27
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)/C(CC(=O)OC(C)(C)C)=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1922718
- Molecule type: Small molecule
- Molecular weight: 482.53
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 122.52
- LogP: 4.95
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Ishikawa cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Ishikawa
- Target name: Ishikawa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CNC(=O)Cc1cccc2c(=O)c3ccc(C)c(C)c3oc12
- Properties:
- ChEMBL ID: CHEMBL3133225
- Molecule type: Small molecule
- Molecular weight: 367.4
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.61
- LogP: 2.78
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 61870; units nM; pChEMBL 4.21

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(=O)c3cccc(CC(=O)N/N=C/c4cc(Cl)ccc4O)c3oc2c1C
- Properties:
- ChEMBL ID: CHEMBL3133232
- Molecule type: Small molecule
- Molecular weight: 434.88
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.9
- LogP: 4.61
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human K562/A02 cells assessed as reduction in cell viability after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: K562/A02
- Target name: K562/A02
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)CCN2Cc3cc(OC)c4c(c3-c3c(cc(OC)c5c3OCO5)C2)OCO4)cc1
- Properties:
- ChEMBL ID: CHEMBL4168776
- Molecule type: Small molecule
- Molecular weight: 520.54
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 96.95
- LogP: 4.18
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 43210; units nM; pChEMBL 4.36

## Query Molecule B
- Canonical SMILES: COc1cc2c(c3c1OCO3)-c1c(cc(OC)c3c1OCO3)CN(CCCCCCNC(=O)c1ccc(C)cc1)C2
- Properties:
- ChEMBL ID: CHEMBL4167348
- Molecule type: Small molecule
- Molecular weight: 560.65
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 87.72
- LogP: 5.44
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human recombinant N-terminal His6-tagged NR4A1 LBD expressed in Escherichia coli BL21 at 50 uM by NMR spectroscopy
- Assay organism: Homo sapiens
- Target name: Nuclear receptor subfamily 4immunitygroup A member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCC(=O)c1c(O)cc(OC)cc1CC(=O)OCC
- Properties:
- ChEMBL ID: CHEMBL3218046
- Molecule type: Small molecule
- Molecular weight: 336.43
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 4.05
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.37

## 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: CCCCCCCC(=O)c1c(CC(=O)OCC)cc(OC)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3218047
- Molecule type: Small molecule
- Molecular weight: 350.46
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.83
- LogP: 4.35
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells after 96 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1ccc(/C=C2\Oc3ccc(O)cc3C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1630357
- Molecule type: Small molecule
- Molecular weight: 309.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 3.85
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1250; units nM; pChEMBL 5.9

## Query Molecule B
- Canonical SMILES: O=C1/C(=C/c2ccc(C(F)(F)F)cc2)Oc2ccc(O)cc21
- Properties:
- ChEMBL ID: CHEMBL1630353
- Molecule type: Small molecule
- Molecular weight: 306.24
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 4.03
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC in human K562 cells assessed as decrease in MYC expression measured after 24 to 72 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: Histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1c(C(=O)Nc2cc(/C=C/C(=O)NO)ccc2OC)[nH]c(C)c1C(C)=O
- Properties:
- ChEMBL ID: CHEMBL5077168
- Molecule type: Unknown
- Molecular weight: 385.42
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 120.52
- LogP: 2.87
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.25

## 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: CCc1c(C(=O)Nc2cccc(/C=C/C(=O)NO)c2)[nH]c(C)c1C(C)=O
- Properties:
- ChEMBL ID: CHEMBL5094795
- Molecule type: Unknown
- Molecular weight: 355.39
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 111.29
- LogP: 2.86
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1