jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: inhibition of [125I]SB 236636 binding to human PPAR gamma receptor
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
- Properties:
- ChEMBL ID: CHEMBL408
- Preferred name: TROGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 441.55
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.86
- LogP: 4.37
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3800; units nM; pChEMBL 5.42

## Query Molecule B
- Canonical SMILES: CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL17805
- Preferred name: BRL-48482
- Molecule type: Small molecule
- Molecular weight: 397.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 84.67
- LogP: 3.24
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against multidrug-resistant Plasmodium falciparum K1 ring stage after 72 hrs by SYBP Green fluorescence-based assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Cc1ccc2cc(S(=O)(=O)c3ccccc3)c3nc(C)sc3c2c1
- Properties:
- ChEMBL ID: CHEMBL2063969
- Molecule type: Small molecule
- Molecular weight: 353.47
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.03
- LogP: 4.9
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4800; units nM; pChEMBL 5.32

## Query Molecule B
- Canonical SMILES: COc1cc2cc(S(=O)(=O)c3ccccc3)c3nc(C)sc3c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL2063971
- Molecule type: Small molecule
- Molecular weight: 399.49
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 65.49
- LogP: 4.61
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human GPR40 expressed in CHO cells assessed as reduction in intracellular calcium level at 10 uM by Fluo-4AM dye based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Free fatty acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2F)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4295114
- Molecule type: Small molecule
- Molecular weight: 375.38
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.7
- LogP: 3.49
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4283424
- Molecule type: Small molecule
- Molecular weight: 375.38
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.7
- LogP: 3.49
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced nitric oxide production after 24 hrs by Griess assay
- 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: C/C(=C\CC/C(=C/CCC1=C[C@H](c2cc(O)ccc2O)OC1=O)CO)COC(=O)/C=C/c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL3814542
- Molecule type: Small molecule
- Molecular weight: 520.58
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 133.52
- LogP: 5.01
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.13

## 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 1420; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: CO[C@]1(c2cc(O)cc(O)c2)C=C(CC/C=C(\CO)CC/C=C(\C)COC(=O)/C=C/c2ccc(O)cc2)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL3815070
- Molecule type: Small molecule
- Molecular weight: 550.6
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 142.75
- LogP: 4.77
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCN1C(=O)/C(=N\NC(=O)c2ccccc2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL456803
- Molecule type: Small molecule
- Molecular weight: 321.38
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 61.77
- LogP: 2.97
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 19.3; units nM; pChEMBL 7.71

## Query Molecule B
- Canonical SMILES: CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL559612
- Preferred name: CP-55940
- Molecule type: Small molecule
- Molecular weight: 376.58
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.66
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 8.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PRMT5 methyltransferase activity in human MTAP -/- Calu-6 cells assessed as reduction in SmB SDMA levels measured after 2 days by HTRF based assay
- Assay organism: Homo sapiens
- Assay cell type: Calu-6
- Target name: Protein arginine N-methyltransferase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2ccc(Cn3c(C(=O)N(C)c4ccccc4)nn(C)c3=O)cc2nc1N
- Properties:
- ChEMBL ID: CHEMBL5174634
- Molecular weight: 402.46
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 99.04
- LogP: 2.35
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: Cc1cc2ccc(Cn3c(C(=O)N(C)c4ccccc4)cccc3=O)cc2nc1N
- Properties:
- ChEMBL ID: CHEMBL5175731
- Molecular weight: 398.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.22
- LogP: 3.61
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: RapidFire Mass Spectrometry Selectivity Assay: PRMT1,4,6: This enzymatic assay was performed in a 384 well, white, low volume plate (PerkinElmer, Catalog 6008289) with assay buffer consisting of 50 mM Hepes (pH 8) (Teknova, Catalog #H1090), 1 mM TCEP (Sigma, Catalog #C4706), and 0% Tween-20 (Thermo, Catalog #85114). Stock solutions of the test compounds were prepared in 100% DMSO (Sigma, Catalog #D2650) and serially diluted 1:3 using 100% DMSO. Compounds were additionally diluted 1:40 in assay buffer, and 2 uL/well were transferred to the assay plate. 4 uL/well (final concentration 1.5 nM) of PRMT1 protein (SignalChem, Catalog #P365-380G) diluted in assay buffer was added to the assay plate followed by a 15 min preincubation at room temperature. 4 uL/well of SAM (Sigma, Catalog #A7007) and biotinylated histone H4 (1-21) (AnaSpec, Catalog #62555) (final concentrations 1 μM and 25 nM, respectively) diluted in assay buffer were then added to the assay plate followed by a 1 hour reaction time. Final concentrations of PRMT1, SAM, and histone H4 (1-21) refer to a 10 μL volume.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOCC1(COCC)CCC(c2c(CN(C)CCNC)nn3c2CCC3)CC1
- Properties:
- ChEMBL ID: CHEMBL5815595
- Molecular weight: 406.62
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.55
- LogP: 3.2
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 79; units nM; pChEMBL 7.1; comment 1046262

## Query Molecule B
- Canonical SMILES: CNCCN(C)Cc1nn2c(c1C1CCCCC1)CCCC2
- Properties:
- ChEMBL ID: CHEMBL5756898
- Molecular weight: 304.48
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.09
- LogP: 2.92
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: In a final reaction volume of 25 uL, ROCK-II (h, amino acids 11-552) (5-10 mU) was incubated with 50 mM Tris pH 7.5, 0.1 mM EGTA, 30 [uM KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK, 10 mM magnesium acetate and gamma-32P-ATP] (specific activity approx. 500 cpm/pmol, concentration as required). The reaction was initiated by the addition of the MgATP mix. After incubation for 40 minutes at room temperature, the reaction was stopped by the addition of 5 uL of a 3% phosphoric acid solution. 10 uL of the reaction was then spotted onto a P30 filter-mat and washed three times for 5 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
- Assay organism: Homo sapiens
- Target name: Rho-associated protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)[C@H](Cc2ccc(-c3ccnc4[nH]ccc34)cc2)NC(=O)c2cc(Cl)ccc21
- Properties:
- ChEMBL ID: CHEMBL3649658
- Molecule type: Small molecule
- Molecular weight: 430.9
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.09
- LogP: 4.2
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 250; units nM; pChEMBL 6.6; comment 262165

## Query Molecule B
- Canonical SMILES: CN1C(=O)[C@@H](Cc2ccc(-c3cn[nH]c3)cc2)NC(=O)c2cc(Cl)ccc21
- Properties:
- ChEMBL ID: CHEMBL3649655
- Molecule type: Small molecule
- Molecular weight: 380.84
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.09
- LogP: 3.05
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against drug-sensitive Plasmodium falciparum 3D7 infected in Red blood cell assessed as growth inhibition measured after 72 hrs by LDH assay
- Assay organism: Plasmodium falciparum
- Assay cell type: Red blood cell
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: O=C(CNc1cc(F)cc(F)c1)NC(C(=O)NO)c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL5400810
- Molecular weight: 414.21
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 90.46
- LogP: 2.5
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: O=C(CNc1ccccc1F)NC(C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5430122
- Molecular weight: 447.39
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 90.46
- LogP: 3.68
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Interleukin-1 receptor-associated kinase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 26.22; units nM; pChEMBL 7.58

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Effect on cell viability in human neutrophils assessed as decrease in cell viability at 6.3 uM after 1 hr by Propidium staining based flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: Neutrophil
- Target name: Neutrophil
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1/C=C/C(=O)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL594854
- Molecule type: Small molecule
- Molecular weight: 254.28
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 3.3
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.67

## 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(/C=C/C(=O)c2ccccc2O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL130640
- Molecule type: Small molecule
- Molecular weight: 270.28
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 3
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human MV4-11 cells
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: MV4-11
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL1952329
- Preferred name: SGI-1776
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 405.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.69
- LogP: 4.05
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: CC(=O)c1ccc(F)c(-c2c[nH]c3ccc(-c4cncc(NCCN(C)C)n4)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL4125914
- Molecule type: Small molecule
- Molecular weight: 417.49
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 73.91
- LogP: 4.61
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human TRPM8 channel expressed in HEK293 cells assessed as inhibition of icilin-induced calcium flux by Fluo-4-AM dye based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Transient receptor potential cation channel subfamily M member 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C(\C)[C@H]1C(C)=C[C@H]2C[C@@H](C)C[C@H]3C(=O)/C(=C\NCCO)C(=O)[C@]1(C)[C@H]23
- Properties:
- ChEMBL ID: CHEMBL4533807
- Molecule type: Unknown
- Molecular weight: 371.52
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.4
- LogP: 3.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.34

## 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 61600; units nM; pChEMBL 4.21

## Query Molecule B
- Canonical SMILES: C/C=C(\C)[C@H]1C(C)=C[C@H]2C[C@@H](C)C[C@@H](C(=O)O)[C@@H]2[C@@]1(C)C(=O)CCO
- Properties:
- ChEMBL ID: CHEMBL4550460
- Molecule type: Unknown
- Molecular weight: 348.48
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.6
- LogP: 3.85
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 4.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human PPARgamma expressed in mouse NIH/3T3 cells assessed as receptor activation after 16 hrs by luciferase based reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: NIH3T3
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=C/CC/C(C)=C/CC/C(C)=C/Cc1occc1C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL494382
- Preferred name: SAURUFURAN A
- Molecule type: Small molecule
- Molecular weight: 316.44
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.44
- LogP: 5.61
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 16700; units nM; pChEMBL 4.78

## Query Molecule B
- Canonical SMILES: CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1
- Properties:
- ChEMBL ID: CHEMBL7002
- Preferred name: CIGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 333.45
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.4
- LogP: 3.93
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.83