jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of rice alpha-glucosidase at 1 mM pre-incubated for 1 hr followed by p-nitrophenyl-alpha-D-glucopyranoside substrate addition by fluorescence detection based assay
- Assay organism: Oryza sativa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: OCC1(CO)NC[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4073111
- Molecule type: Small molecule
- Molecular weight: 163.17
- Heavy atoms: 11
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 92.95
- LogP: -2.97
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.3

## 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: O=C(O)[C@@]1(CO)NC[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4096086
- Molecule type: Small molecule
- Molecular weight: 177.16
- Heavy atoms: 12
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 110.02
- LogP: -2.87
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse L1210 cells
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: NCCCCNCCCN1CC1
- Properties:
- ChEMBL ID: CHEMBL539471
- Molecule type: Small molecule
- Molecular weight: 171.29
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.06
- LogP: 0.02
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.4

## 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 IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: NCCCNCCCCN1CC1
- Properties:
- ChEMBL ID: CHEMBL539472
- Molecule type: Small molecule
- Molecular weight: 171.29
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.06
- LogP: 0.02
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate at 10 uM after 10 mins
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 2C9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccn2c(C(=O)NCc3ccc(Oc4ccc(F)cc4)cc3)c(C)nc2c1
- Properties:
- ChEMBL ID: CHEMBL2407808
- Molecule type: Small molecule
- Molecular weight: 389.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.63
- LogP: 4.81
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.53

## 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: Cc1ccn2c(C(=O)NCc3ncc(C(F)(F)F)cc3Cl)c(C)nc2c1
- Properties:
- ChEMBL ID: CHEMBL2407803
- Molecule type: Small molecule
- Molecular weight: 382.77
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.29
- LogP: 3.95
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse BaF3 cells expressing FGFR4 incubated for 72 hrs by CCK-8 assay
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL4068896
- Molecule type: Small molecule
- Molecular weight: 509.39
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.37
- LogP: 6.8
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.9; units nM; pChEMBL 8.72

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4c(C)cccc4NC(=O)C=C)nc32)c1
- Properties:
- ChEMBL ID: CHEMBL5556135
- Molecular weight: 619.68
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 138.02
- LogP: 5.94
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against HIV-1 protease
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSc1ccc2ccccc2c1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL352273
- Molecule type: Small molecule
- Molecular weight: 578.74
- Heavy atoms: 41
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 150.62
- LogP: 2.93
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.1; units nM; pChEMBL 8.96

## Query Molecule B
- Canonical SMILES: CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL164158
- Molecule type: Small molecule
- Molecular weight: 670.83
- Heavy atoms: 48
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 159.85
- LogP: 4.72
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 8.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Aspergillus flavus ATCC 204304 assessed as microbial growth inhibition by microdilution assay
- Assay organism: Aspergillus flavus
- Target name: Aspergillus flavus
- Target type: ORGANISM
- Target organism: Aspergillus flavus

## Reference Molecule A
- Canonical SMILES: CC(=O)Oc1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(CN3C(=O)c4ccccc4C3=O)CCC[C@]21C
- Properties:
- ChEMBL ID: CHEMBL3338083
- Molecule type: Small molecule
- Molecular weight: 473.61
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 63.68
- LogP: 6.04
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.31

## 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: CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@@](C)(CN)[C@@H]1CC2
- Properties:
- ChEMBL ID: CHEMBL3338085
- Molecule type: Small molecule
- Molecular weight: 301.47
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 46.25
- LogP: 4.48
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.85

## 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 CDK4/Cyclin D (unknown origin)
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL445813
- Preferred name: AT-7519
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 382.25
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 98.91
- LogP: 2.45
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 67; units nM; pChEMBL 7.17

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
- Properties:
- ChEMBL ID: CHEMBL296468
- Preferred name: BMS-387032
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 380.54
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 80.05
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 6.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of NFkappaB activity in estrogen receptor-negative human MDA-MB-231 cells assessed as reduction of p65 expression at 2 uM after 24 hrs by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)/C=C/C[C@H]1CC=CC(=O)O1
- Properties:
- ChEMBL ID: CHEMBL3127203
- Molecule type: Small molecule
- Molecular weight: 402.62
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 7.41
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.1

## 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: CCCCCCCCCCCCCCCCCC(=O)/C=C/C[C@@H]1CC=CC(=O)O1
- Properties:
- ChEMBL ID: CHEMBL3127186
- Molecule type: Small molecule
- Molecular weight: 404.64
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 7.64
- Rotatable bonds: 19
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative effect of compound on IGROV-1 cell line expressing wild-type p53
- Assay organism: Homo sapiens
- Assay cell type: IGROV-1
- Target name: IGROV-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL1180
- Preferred name: O-DEMETHYLATED ADAPALENE
- Molecule type: Small molecule
- Molecular weight: 398.5
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 6.38
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 350; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: O=C(O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL442016
- Preferred name: ADAROTENE
- Molecule type: Small molecule
- Molecular weight: 374.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 5.62
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-oligomeric activity against Abeta42 (unknown origin) assessed as depletion of the formation of toxic HMW Abeta42 oligomers at 1 uM measured at day 7 to 10 from sample solubilization by capillary electrophoresis assay
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCn1cc(C/C(C(=O)/C=C/c2ccc(OC)cc2)=C(O)\C=C\c2ccc(OC)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL5393851
- Molecular weight: 473.57
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.47
- LogP: 5.45
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.21

## 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: CCOC(=O)Cn1cc(C/C(C(=O)/C=C/c2ccc(OC)cc2)=C(O)\C=C\c2ccc(OC)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL5405907
- Molecular weight: 503.56
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 112.77
- LogP: 4.21
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for antimuscarinic potency on rat bladder
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[N+](C)(C)C[C@@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
- Properties:
- ChEMBL ID: CHEMBL45454
- Molecule type: Small molecule
- Molecular weight: 447.43
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 9.23
- LogP: 1.26
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 6.03; units nM; pChEMBL 8.22
- type Kd; relation =; value 35.48; units nM; pChEMBL 7.45
- type Kd; relation =; value 2.63; units nM; pChEMBL 8.58

## Query Molecule B
- Canonical SMILES: CN(C)C[C@@H]1CS[C@](c2ccccc2)(C2CCCCC2)O1
- Properties:
- ChEMBL ID: CHEMBL45125
- Molecule type: Small molecule
- Molecular weight: 305.49
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 12.47
- LogP: 4.11
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H] ]5alpha-DHT from mouse androgen receptor expressed in monkey COS7 cells after 2 hrs by scintillation counting analysis
- Assay organism: Mus musculus
- Assay cell type: COS-7
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1OC)CCN(c1ccc(C(=O)Nc3cccc(C)n3)cn1)C2
- Properties:
- ChEMBL ID: CHEMBL2336980
- Molecule type: Small molecule
- Molecular weight: 404.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.58
- LogP: 3.62
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25599; units nM; pChEMBL 4.59

## Query Molecule B
- Canonical SMILES: Cc1cccc(NC(=O)c2ccc(N3CCc4ccccc4C3)nc2)n1
- Properties:
- ChEMBL ID: CHEMBL2336966
- Molecule type: Small molecule
- Molecular weight: 344.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.12
- LogP: 3.6
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase PAK 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(Nc3[nH]nc4c3CN(C(=O)N[C@@H]3C[C@H]3c3ccccc3)C4(C)C)ncnc2s1
- Properties:
- ChEMBL ID: CHEMBL3669609
- Molecule type: Small molecule
- Molecular weight: 459.58
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 98.83
- LogP: 4.78
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 260; units nM; pChEMBL 6.58; comment 218925

## Query Molecule B
- Canonical SMILES: CC1(C)c2n[nH]c(Nc3ccnc(C(F)(F)F)n3)c2CN1C(=O)NC1C[C@@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3669606
- Molecule type: Small molecule
- Molecular weight: 457.46
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 98.83
- LogP: 4.28
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at kappa opioid receptor (unknown origin) assessed as increase in venus-tagged N-terminal beta-arrestin-2 recruitment by BRET assay
- Assay organism: Homo sapiens
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
- Properties:
- ChEMBL ID: CHEMBL445332
- Preferred name: SALVINORIN A
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 432.47
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 109.11
- LogP: 3
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@H]1C[C@H](OC(=O)CSC#N)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
- Properties:
- ChEMBL ID: CHEMBL2381583
- Preferred name: 22-THIOCYANATOSALVINORIN A
- Molecule type: Small molecule
- Molecular weight: 489.55
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 132.9
- LogP: 3.19
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mammalian H-Ras processing in NIH 3T3 cells
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: Protein farnesyltransferase
- Target type: PROTEIN COMPLEX
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: N#CCCNC(=O)c1ccc(NCc2cncn2Cc2ccc(C#N)cc2)cc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL349270
- Molecule type: Small molecule
- Molecular weight: 460.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 106.53
- LogP: 4.73
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.35

## 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: CSCC[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL54044
- Molecule type: Small molecule
- Molecular weight: 433.6
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 104.45
- LogP: 2.96
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 6