jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans MTCC 3018 assessed as growth inhibition at 2 mg/mL after 48 hr by disk diffusion method
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc(O)cc1C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL2281544
- Molecule type: Small molecule
- Molecular weight: 210.18
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 0.97
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.74

## 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: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1232562
- Preferred name: ERGOSTEROL
- Molecule type: Small molecule
- Molecular weight: 396.66
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 7.33
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using Poly(Glu,Tyr) as substrate after 40 mins by Kinase-Glo luminescence assay
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2ccc(Nc3cc4c(N[C@H]5CCCN(C)C5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4126810
- Molecule type: Small molecule
- Molecular weight: 524.68
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 97.37
- LogP: 4.16
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 582.2; units nM; pChEMBL 6.24

## Query Molecule B
- Canonical SMILES: C=CC(=O)N[C@H]1CCN(c2nc(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1
- Properties:
- ChEMBL ID: CHEMBL4127809
- Molecule type: Small molecule
- Molecular weight: 550.67
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 114.44
- LogP: 3.54
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against taxol resistant cell line (KBs5) at a concentration of 50 nM using tetrazolium dye reduction assay (MTT)
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)c(N)c1
- Properties:
- ChEMBL ID: CHEMBL9011
- Molecule type: Small molecule
- Molecular weight: 317.34
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.01
- LogP: 2.53
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25.6; units nM; pChEMBL 7.59

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)c2cc(Cl)ccc2O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL9241
- Molecule type: Small molecule
- Molecular weight: 322.74
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 3.3
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis C virus genotype 1b 1389 infected in human HuH5.2 cells assessed as inhibition of viral replication after 72 hrs by luciferase reporter gene assay
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CCCCn1cc(C2=NS(=O)(=O)c3ccccc3N2)c2cc(Br)ccc21
- Properties:
- ChEMBL ID: CHEMBL1957278
- Molecule type: Small molecule
- Molecular weight: 432.34
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.46
- LogP: 4.76
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 9900; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1
- Properties:
- ChEMBL ID: CHEMBL490672
- Preferred name: FILIBUVIR
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 503.65
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 102.5
- LogP: 5.12
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Down-regulation of CDK2 protein expression in human Mahlavu cells at 1 uM after 24 to 72 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: Mahlavu
- Target name: Mahlavu
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CN1CCCCC1C3O
- Properties:
- ChEMBL ID: CHEMBL4446479
- Molecule type: Unknown
- Molecular weight: 393.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.16
- LogP: 4.42
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.67

## 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: COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CN1CCCC[C@@H]1C3
- Properties:
- ChEMBL ID: CHEMBL1958071
- Molecule type: Small molecule
- Molecular weight: 377.48
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 30.93
- LogP: 4.93
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity at <=320 uM determined in a culture of Visna virus; IA = inactive
- Assay organism: Visna-maedi virus
- Target name: Visna-maedi virus
- Target type: ORGANISM
- Target organism: Visna-maedi virus

## Reference Molecule A
- Canonical SMILES: Nc1ccn(C2O[C@H](CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL606295
- Molecule type: Small molecule
- Molecular weight: 307.2
- Heavy atoms: 20
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 168.13
- LogP: -2.38
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.38

## 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: O=c1ccn(C2O[C@H](CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL604605
- Molecule type: Small molecule
- Molecular weight: 308.18
- Heavy atoms: 20
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 162.08
- LogP: -2.67
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of covalent MurA enzyme adduct formation preincubated with UNAG substrate for 10 mins compound treated at 300 uM after 1 hr by ESI-MS analysis
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(CCl)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2164307
- Molecule type: Small molecule
- Molecular weight: 169.61
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 1.86
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.67

## 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: C=CC(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2086477
- Molecule type: Small molecule
- Molecular weight: 147.18
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 1.81
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for its binding affinity against Muscarinic acetylcholine receptor M3 in guinea pig parotid gland using (-)-[3H]-QNB as radioligand
- Assay organism: Cavia porcellus
- Assay tissue: Parotid gland
- Target name: Muscarinic acetylcholine receptor M3
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CCC2(CN3CCC2CC3)O1
- Properties:
- ChEMBL ID: CHEMBL39843
- Molecule type: Small molecule
- Molecular weight: 181.28
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 1.65
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 78000; units nM; pChEMBL 4.11

## Query Molecule B
- Canonical SMILES: C[C@H]1CC2(CO1)CN1CCC2CC1
- Properties:
- ChEMBL ID: CHEMBL38423
- Molecule type: Small molecule
- Molecular weight: 181.28
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 1.51
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type IDH1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Isocitrate dehydrogenase [NADP] cytoplasmic
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4279047
- Preferred name: VORASIDENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 414.74
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 75.62
- LogP: 4.31
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3989958
- Preferred name: IVOSIDENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 582.97
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 119.29
- LogP: 4.32
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Scintillation proximity assay (PDE2A) ( Mean (95% Confidence Interval) = 0.8 -1 nM; Ki = 0.7 nM)
- Assay organism: Homo sapiens
- Target name: cGMP-dependent 3',5'-cyclic phosphodiesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)N2CC[C@@H](C)[C@H](c3cc(C(F)F)nc4ncnn34)C2)cc(C)n1
- Properties:
- ChEMBL ID: CHEMBL5724556
- Molecular weight: 400.43
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.28
- LogP: 3.34
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.9; units nM; pChEMBL 9.05; comment Active

## Query Molecule B
- Canonical SMILES: Cc1cc(C(=O)N2CC[C@H](C)[C@@H](c3cc(C(F)F)nc4ncnn34)C2)cc(C)n1
- Properties:
- ChEMBL ID: CHEMBL5724555
- Molecular weight: 400.43
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.28
- LogP: 3.34
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant mouse LDHA expressed in BL21 gold (DE3) using sodium pyruvate as substrate preincubated for 10 mins followed by sodium pyruvate and NADPH addition
- Assay organism: Mus musculus
- Target name: L-lactate dehydrogenase A chain
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(Cc2c(-c3cccc(Sc4[nH]nnc4C(=O)O)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
- Properties:
- ChEMBL ID: CHEMBL4864519
- Molecule type: Unknown
- Molecular weight: 655.72
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 207.04
- LogP: 3.99
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.7; units nM; pChEMBL 9.15

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4081890
- Molecule type: Small molecule
- Molecular weight: 570.7
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 128.17
- LogP: 5.55
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 10
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Degradation of SYK in human TMD8 cells by measuring protein level at 111 nM for 6 hrs using label free proteomic analysis
- Assay organism: Homo sapiens
- Assay cell type: TMD8
- Target name: Tyrosine-protein kinase SYK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CN(C(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
- Properties:
- ChEMBL ID: CHEMBL5408743
- Molecular weight: 922.02
- Heavy atoms: 68
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 224.41
- LogP: 3.22
- Rotatable bonds: 10
- Ring count: 10
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.15

## 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: C[C@H]1CN(C(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
- Properties:
- ChEMBL ID: CHEMBL5418986
- Molecular weight: 923
- Heavy atoms: 68
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 221.61
- LogP: 3.18
- Rotatable bonds: 10
- Ring count: 10
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human melanin concentrating hormone receptor 1
- Assay organism: Homo sapiens
- Target name: Melanin-concentrating hormone receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cc(Cl)cc(Cl)c1)N(c1ccc(-c2cccc(Cl)c2)cc1)C1CCN(C2CCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL433591
- Molecule type: Small molecule
- Molecular weight: 542.94
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.58
- LogP: 8.76
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 12.5; units nM; pChEMBL 7.9

## Query Molecule B
- Canonical SMILES: CN(C)CCN(C(=O)Nc1ccc(C(F)(F)F)c(F)c1)c1ccc(-c2cccc(C#N)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL190401
- Molecule type: Small molecule
- Molecular weight: 470.47
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.37
- LogP: 5.98
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Emax
- Label type: binary
- Binary semantics: activity
- Assay description: Transactivation of human PPARdelta expressed in African green monkey COS7 cells at 10 uM incubated overnight by dual-glo luciferase reporter assay
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: Peroxisome proliferator-activated receptor delta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3764948
- Molecule type: Small molecule
- Molecular weight: 393.41
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.4
- LogP: 4.68
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## 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 Emax; comment Not Active

## Query Molecule B
- Canonical SMILES: CON(C)C(=O)/C=C/c1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL3763179
- Molecule type: Small molecule
- Molecular weight: 392.38
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.64
- LogP: 3.67
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to CK1 in Plasmodium falciparum 3D7 blood stage extract incubated for 1 hr by kinobeads based pull down assay
- Assay organism: Plasmodium falciparum 3D7
- Target name: Casein kinase I
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum (isolate 3D7)

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)ccn1
- Properties:
- ChEMBL ID: CHEMBL4591417
- Molecule type: Unknown
- Molecular weight: 446.56
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 75.62
- LogP: 5.32
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(NCCN3CCSCC3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4461850
- Molecule type: Unknown
- Molecular weight: 484.67
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 65.97
- LogP: 4.33
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.82