jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Keap1 kelch domain to Nrf2 (unknown origin) protein-protein interaction
- Assay organism: Homo sapiens
- Target name: Keap1/Nrf2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(F)(F)F)c2cnc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4646536
- Molecule type: Unknown
- Molecular weight: 639.63
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 143.41
- LogP: 4.29
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 73; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(=O)O)c2cnc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4174651
- Molecule type: Small molecule
- Molecular weight: 615.64
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 180.71
- LogP: 2.81
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: C#CCN(C)[C@H](C)Cc1ccc(OCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
- Properties:
- ChEMBL ID: CHEMBL2333934
- Molecule type: Small molecule
- Molecular weight: 455.65
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.39
- LogP: 5.88
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 53; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: C#CCN(C)[C@H](C)Cc1ccc(OCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1
- Properties:
- ChEMBL ID: CHEMBL2333928
- Molecule type: Small molecule
- Molecular weight: 504.12
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.39
- LogP: 6.92
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 7.09
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Spindlin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OCCCN1Cc3ccccc3C1)N=C(N)C21CCCC1
- Properties:
- ChEMBL ID: CHEMBL4569420
- Molecule type: Unknown
- Molecular weight: 391.52
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.08
- LogP: 4.29
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 660; units nM; pChEMBL 6.18

## Query Molecule B
- Canonical SMILES: CC(C)Oc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCCC1
- Properties:
- ChEMBL ID: CHEMBL4554293
- Molecule type: Unknown
- Molecular weight: 371.53
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.08
- LogP: 4.15
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant mTOR expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 measured after 30 mins by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase mTOR
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(CN2CCN(C(=O)[C@H](C)N)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
- Properties:
- ChEMBL ID: CHEMBL1922091
- Molecule type: Small molecule
- Molecular weight: 497.63
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 139.62
- LogP: 0.87
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6.3; units nM; pChEMBL 8.2

## Query Molecule B
- Canonical SMILES: Cc1c(CN2CCN(C(=O)C(C)(C)N)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
- Properties:
- ChEMBL ID: CHEMBL1922092
- Molecule type: Small molecule
- Molecular weight: 511.66
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 139.62
- LogP: 1.26
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory potency against human T-cells Rb efflux
- Assay organism: Homo sapiens
- Assay cell type: T-cell line
- Target name: T-cell line
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc(CCCN2CCC(COC(c3ccccc3)c3ccccc3)CC2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL266820
- Molecule type: Small molecule
- Molecular weight: 468.47
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 7.44
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: COc1ccc(CC2(CN3CCC(COC(c4ccccc4)c4ccccc4)CC3)CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL441588
- Molecule type: Small molecule
- Molecular weight: 497.72
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 21.7
- LogP: 7.71
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human U937 cells assessed as caspase 8-mediated IETD-pNA cleavage at 1 uM after 6 hrs by colorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(Br)C(=O)Nc1cccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c1
- Properties:
- ChEMBL ID: CHEMBL2375740
- Molecule type: Small molecule
- Molecular weight: 443.32
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.48
- LogP: 4.77
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.68

## 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: C=C(Br)C(=O)Nc1cccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c1
- Properties:
- ChEMBL ID: CHEMBL2375742
- Molecule type: Small molecule
- Molecular weight: 461.31
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.48
- LogP: 4.91
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Target name: Haemonchus contortus
- Target type: ORGANISM
- Target organism: Haemonchus contortus

## Reference Molecule A
- Canonical SMILES: CSc1cccc(-c2ccc(F)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL185406
- Molecule type: Small molecule
- Molecular weight: 218.3
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 0
- LogP: 4.21
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- 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 EC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CSc1scc(-c2ccc(F)cc2)c1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL433571
- Molecule type: Small molecule
- Molecular weight: 269.32
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.14
- LogP: 4.18
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for rat mineralocorticoid receptor
- Assay organism: Rattus norvegicus
- Target name: Mineralocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC21OCCO1
- Properties:
- ChEMBL ID: CHEMBL196509
- Molecule type: Small molecule
- Molecular weight: 340.4
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 36.28
- LogP: 3.88
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7560; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: C=C[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1C=C
- Properties:
- ChEMBL ID: CHEMBL382102
- Molecule type: Small molecule
- Molecular weight: 392.47
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 36.28
- LogP: 4.99
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of mushroom tyrosinase assessed as oxidation of L-DOPA at 0.8 mM
- Assay organism: Agaricus bisporus
- Target name: Tyrosinase
- Target type: SINGLE PROTEIN
- Target organism: Agaricus bisporus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCc1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL34689
- Molecule type: Small molecule
- Molecular weight: 304.52
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 7.03
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.37

## 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: CCCCCC/C=C\CCCCCCCc1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL470263
- Molecule type: Small molecule
- Molecular weight: 302.5
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 6.8
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in female CDF1 mouse allografted with mouse P388 cells assessed as animal survival at 50 mg/kg, ip administered daily for 9 days as Klucel suspension starting 24 hrs after tumor inoculation
- Assay organism: Mus musculus
- Assay cell type: P388
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: OCc1c(CO)c(C(F)(F)F)n2c1CCC2
- Properties:
- ChEMBL ID: CHEMBL3246587
- Molecule type: Small molecule
- Molecular weight: 235.2
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 45.39
- LogP: 1.44
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.81

## 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: CNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(Cl)cc2)n2c1CCC2
- Properties:
- ChEMBL ID: CHEMBL3246594
- Molecule type: Small molecule
- Molecular weight: 391.86
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.59
- LogP: 3.47
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Elongation factor 1-delta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 1737.36; units nM; pChEMBL 5.76

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human SIK3 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase SIK3
- 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 = 5.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 8489.54; units nM; pChEMBL 5.07

## 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: 4.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human MRC9 cells at 1 uM incubated for 36 hrs
- Assay organism: Homo sapiens
- Assay cell type: MRC9
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL5191892
- Molecular weight: 444.5
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.67
- LogP: 3.1
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.5

## 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: CC(C)(C)NC(=O)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1
- Properties:
- ChEMBL ID: CHEMBL5087558
- Molecule type: Unknown
- Molecular weight: 395.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.78
- LogP: 2.75
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Stabilization of UBE2K (unknown origin) at 1 to 1000 uM assessed as modulation of ubiquitin discharge measured by ELISA assay
- Assay organism: Homo sapiens
- Target name: Ubiquitin-conjugating enzyme E2 K
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCc1cc(-c2ccccc2O)[nH]n1)c1ccccc1OC(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5076610
- Molecule type: Unknown
- Molecular weight: 377.32
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.24
- LogP: 3.61
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.63

## 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: COc1ccccc1-c1nc(CNC(=O)c2cc(C#N)ccc2OC(F)F)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL5084209
- Molecule type: Unknown
- Molecular weight: 399.36
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 112.92
- LogP: 2.88
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-RTX from human TRPV1 expressed in CHO cells incubated for 60 mins by radioligand competition assay based scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Transient receptor potential cation channel subfamily V member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1nc(-c2cccc(Cl)c2)c(CNC(=O)Nc2ccc(CO)c(F)c2)s1
- Properties:
- ChEMBL ID: CHEMBL4448147
- Molecule type: Unknown
- Molecular weight: 447.96
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 74.25
- LogP: 5.71
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 11.4; units nM; pChEMBL 7.94

## Query Molecule B
- Canonical SMILES: COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
- Properties:
- ChEMBL ID: CHEMBL294199
- Preferred name: CAPSAICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 305.42
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 3.79
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human HDAC1 (379 to 382 residues) using RHKKAc-AMC fluorogenic peptide as substrate by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCN(C)CCCOc1cc(NC(=O)CCCCCCCC(=O)NO)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL5187984
- Molecular weight: 437.97
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 3.85
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2310; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: C#CCN(C)CCCOc1cccc(NC(=O)CCCCCCC(=O)NO)c1Cl
- Properties:
- ChEMBL ID: CHEMBL5193384
- Molecular weight: 423.94
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 3.46
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.05