jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against pyrimethamine-sensitive Plasmodium falciparum D6
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CC(C)Nc1nc(Nc2ccc(Cl)c(Cl)c2)nc(C(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL391551
- Molecule type: Small molecule
- Molecular weight: 340.26
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.73
- LogP: 4.87
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.81

## 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: CCC(CC)c1nc(Nc2ccc(Cl)c(Cl)c2)nc(NC(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL238421
- Molecule type: Small molecule
- Molecular weight: 368.31
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.73
- LogP: 5.65
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC in human U937 cells assessed as slight increase in histone H3 acetylation at 50 uM after 24 hrs by western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: Histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cc(OCc2ccc(NC(=O)Cc3ccccc3)cc2)cc(C(=O)OC)n1
- Properties:
- ChEMBL ID: CHEMBL3221078
- Molecule type: Small molecule
- Molecular weight: 434.45
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 103.82
- LogP: 3.42
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COC(=O)c1cc(OCCCCCCCCOc2ccc(NC(=O)Cc3ccccc3)cc2)cc(C(=O)OC)n1
- Properties:
- ChEMBL ID: CHEMBL3221076
- Molecule type: Small molecule
- Molecular weight: 548.64
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 113.05
- LogP: 5.63
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI50
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human HCT15 cells after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-15
- Target name: HCT-15
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC[N+](C)(C)CCN(C)C(=O)CCCCCCCCCCCCC.[Br-]
- Properties:
- ChEMBL ID: CHEMBL2436845
- Molecule type: Small molecule
- Molecular weight: 433.52
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 2.41
- Rotatable bonds: 17
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.2

## 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 GI50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCS(=O)(=O)NCC(C)(C)C[N+](C)(C)CC.[I-]
- Properties:
- ChEMBL ID: CHEMBL2436842
- Molecule type: Small molecule
- Molecular weight: 546.64
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 2.73
- Rotatable bonds: 19
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced TNF alpha production at 10 uM after 2 hrs by ELISA
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C/c2ccc(C(F)(F)F)cc2F)CC/C1=C\c1ccc(C(F)(F)F)cc1F
- Properties:
- ChEMBL ID: CHEMBL1630640
- Molecule type: Small molecule
- Molecular weight: 432.31
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 6.83
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.38

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C1/C(=C/c2cccc(C(F)(F)F)c2F)CC/C1=C\c1cccc(C(F)(F)F)c1F
- Properties:
- ChEMBL ID: CHEMBL1090245
- Molecule type: Small molecule
- Molecular weight: 432.31
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 6.83
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of His-tagged MLLT1 YD domain (unknown origin) assessed as disruption of protein binding to histone peptide using biotinylated histone peptide as substrate by AlphaScreen assay
- Assay organism: Homo sapiens
- Target name: Protein ENL
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC1CCCC1)c1cc2cc(F)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5398035
- Molecular weight: 246.29
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 44.89
- LogP: 2.98
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.84

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5640; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: O=C(NC1CCC1)c1cc(-c2cccc(O)c2)on1
- Properties:
- ChEMBL ID: CHEMBL5422965
- Molecular weight: 258.28
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.36
- LogP: 2.33
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 5.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human OCT2 expressed in HEK-293-Flp-In cells incubated for 3 mins by ASP+ substrate uptake assay
- Assay organism: Homo sapiens
- Target name: Solute carrier family 22 member 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
- Properties:
- ChEMBL ID: CHEMBL932
- Preferred name: DIPYRIDAMOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 504.64
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 145.44
- LogP: -0.02
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2600; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
- Properties:
- ChEMBL ID: CHEMBL46
- Preferred name: ONDANSETRON
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 293.37
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 39.82
- LogP: 3.13
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP2
- Target name: 72 kDa type IV collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(N2CCN(C(=O)C3CCN(c4ccc(S(=O)(=O)C5(C(=O)NO)CCOCC5)cc4)CC3)CC2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL1083586
- Molecule type: Small molecule
- Molecular weight: 584.74
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 119.49
- LogP: 2.7
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.39

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5600; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)CN(C(=O)C1CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC1)CC2
- Properties:
- ChEMBL ID: CHEMBL1086379
- Molecule type: Small molecule
- Molecular weight: 587.7
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 134.71
- LogP: 2.33
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition constant (Ki) against calf intestine adenosine deaminase
- Target name: Adenosine deaminase
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CCCCCCC(C(C)O)n1cnc2c(N)cccc21
- Properties:
- ChEMBL ID: CHEMBL17822
- Molecule type: Small molecule
- Molecular weight: 275.4
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 64.07
- LogP: 3.51
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 71000; units nM; pChEMBL 4.15

## Query Molecule B
- Canonical SMILES: CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL50378
- Preferred name: EHNA
- Molecule type: Small molecule
- Molecular weight: 277.37
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.85
- LogP: 2.3
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Sporotrichum schenckii
- Assay organism: Sporothrix schenckii
- Target name: Sporothrix schenckii
- Target type: ORGANISM
- Target organism: Sporothrix schenckii

## Reference Molecule A
- Canonical SMILES: COc1cc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2[C@H](C3)N(C)CC4)cc1OC
- Properties:
- ChEMBL ID: CHEMBL507100
- Preferred name: THALICARPINE
- Molecule type: Small molecule
- Molecular weight: 696.84
- Heavy atoms: 51
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 80.32
- LogP: 7.06
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.16

## 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: COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(OC)c(OC)c(c3CCN1C)Oc1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3
- Properties:
- ChEMBL ID: CHEMBL507858
- Preferred name: THALRUGOSIDINE
- Molecule type: Small molecule
- Molecular weight: 638.76
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 82.09
- LogP: 6.87
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV gp41 hexamer bundle formation after 30 mins by size exclusion chromatography assay
- Assay organism: Human immunodeficiency virus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc(CCOc2cccc(-c3cccc(-c4nn[nH]n4)c3)c2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL573708
- Molecule type: Small molecule
- Molecular weight: 450.5
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.99
- LogP: 5.1
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31000; units nM; pChEMBL 4.51

## Query Molecule B
- Canonical SMILES: O=S(=O)(c1ccccc1)n1ccc2c(CCOc3cccc(-c4cccc(-c5nnn[nH]5)c4)c3)cccc21
- Properties:
- ChEMBL ID: CHEMBL574380
- Molecule type: Small molecule
- Molecular weight: 521.6
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.76
- LogP: 5.35
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 4.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SH-SY5Y cells after 3 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc(CC(C)=O)c(-c2c(CC(C)=O)cc(OC)c(OC)c2OC)c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL2386332
- Molecule type: Small molecule
- Molecular weight: 446.5
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 89.52
- LogP: 3.67
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3300; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: C/C=C(/C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc(OC)c(OC)c2OC)C[C@H](C)[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL2386337
- Molecule type: Small molecule
- Molecular weight: 530.61
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 101.91
- LogP: 4.9
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human RARalpha expressed in HEK293 cells assessed as transcriptional activation at 0.1 to 50 uM after 40 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Retinoic acid receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O)C3
- Properties:
- ChEMBL ID: CHEMBL463996
- Preferred name: STEVIOL
- Molecule type: Small molecule
- Molecular weight: 318.46
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 4.16
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.71

## 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: COC(=O)[C@H](C)NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3289363
- Molecule type: Small molecule
- Molecular weight: 385.55
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 4.5
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MGC803 cells assessed as growth inhibition after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MGC-803
- Target name: MGC-803
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)[C@]23[C@H](OC(=O)c4ccc(N(CCCl)CCCl)cc4)[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL3323215
- Molecule type: Small molecule
- Molecular weight: 608.56
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 116.53
- LogP: 3.52
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.24

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1090; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: C=C1C(=O)[C@]23[C@H](OC(=O)[C@H](Cc4ccc(N(CCCl)CCCl)cc4)NC=O)[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL3323219
- Molecule type: Small molecule
- Molecular weight: 679.64
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 145.63
- LogP: 2.57
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A431 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A-431
- Target name: A-431
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@@H]2CC/C(C=O)=C\C1
- Properties:
- ChEMBL ID: CHEMBL4636878
- Molecule type: Unknown
- Molecular weight: 400.56
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.9
- LogP: 5.64
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.19

## 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: CC(C)=CCC[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@@H]2CC/C(CO)=C\C1
- Properties:
- ChEMBL ID: CHEMBL4649737
- Molecule type: Unknown
- Molecular weight: 402.58
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.06
- LogP: 5.43
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of reverse cholestrol transport in high fat diet-induced dyslipidemia Syrian Golden hamster model assessed as decrease in CYP7A1 mRNA expression in liver at 100 mg/kg, po administered for 1 week by qRT-PCR analysis
- Assay organism: Mesocricetus auratus
- Target name: Syrian golden hamster
- Target type: ORGANISM
- Target organism: Mesocricetus auratus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)N(Cc2cn(Cc3cccc(F)c3F)nn2)Cc2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4174208
- Molecule type: Small molecule
- Molecular weight: 661.76
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 107.16
- LogP: 5.8
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.18

## 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)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL672
- Preferred name: FENOFIBRATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 360.84
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 4.68
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1