jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Urotensin-2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccc(C(C)(C)C)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL219356
- Molecule type: Protein
- Molecular weight: 1101.36
- Heavy atoms: 77
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 13
- TPSA: 346.13
- LogP: 1.95
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.05

## 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)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL425467
- Molecule type: Protein
- Molecular weight: 1095.36
- Heavy atoms: 76
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 14
- TPSA: 366.36
- LogP: 1.87
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of ASK1 in human HuH7 cells assessed as SAPK/JNK phosphorylation after 24 to 48 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: Mitogen-activated protein kinase kinase kinase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C2=Nn3c(nnc3C(C)c3ccc(CC(C)C)cc3)SC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3754438
- Molecule type: Small molecule
- Molecular weight: 390.56
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.07
- LogP: 5.29
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.59

## 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: COc1ccc(C2=Nn3c(nnc3C(C)c3ccc(CC(C)C)cc3)SC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3754804
- Molecule type: Small molecule
- Molecular weight: 406.56
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 52.3
- LogP: 5
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli IPP isomerase
- Assay organism: Escherichia coli
- Target name: Isopentenyl-diphosphate Delta-isomerase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli (strain K12)

## Reference Molecule A
- Canonical SMILES: CN(C)CCCP(=O)(O)CP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL5283465
- Molecular weight: 245.15
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 98.07
- LogP: 0.34
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33000; units nM; pChEMBL 4.48

## Query Molecule B
- Canonical SMILES: N=C(N)NCCP(=O)(O)CP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL5280439
- Molecular weight: 245.11
- Heavy atoms: 14
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 3
- TPSA: 156.73
- LogP: -1.12
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of loss of righting reflex in non-Swiss Albino mouse at 50 mg/kg, ip after 40 mins
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCNC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL229374
- Molecule type: Small molecule
- Molecular weight: 363.24
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.2
- LogP: 4.31
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.35

## 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: O=C(NC1CCC1)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL426916
- Molecule type: Small molecule
- Molecular weight: 389.28
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.2
- LogP: 4.84
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Caki2 cells assessed as decrease in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: CAKI-2
- Target name: CAKI-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)c(-c2ccc([C@@H](C)CN)cc2)c2c1[nH]c(=O)c1sccc12
- Properties:
- ChEMBL ID: CHEMBL3672295
- Molecule type: Small molecule
- Molecular weight: 364.47
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 79.11
- LogP: 4.49
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20.1; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL3688339
- Molecule type: Small molecule
- Molecular weight: 487.43
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 78.35
- LogP: 6.04
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at wild type human NK3 receptor expressed in HEK293 cells assessed as inhibition of [MePhe7]NKB-induced accumulation of [3H]inositol phosphate
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Neuromedin-K receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N(C)C1CCN(CCC(C)(C(=O)N(C)Cc2ccc(F)c(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL567849
- Molecule type: Small molecule
- Molecular weight: 590.49
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.86
- LogP: 6.4
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 7.76; units nM; pChEMBL 8.11

## Query Molecule B
- Canonical SMILES: CN(Cc1ccc(F)c(C(F)(F)F)c1)C(=O)C(C)(CCN1CCC(N2CCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL565894
- Molecule type: Small molecule
- Molecular weight: 602.5
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.86
- LogP: 6.54
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against Baculovirus-Expressed hPR-A
- Assay organism: Homo sapiens
- Target name: Progesterone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CC(C)(C)Nc2ccc(-c3cccc(C#N)c3)cc21
- Properties:
- ChEMBL ID: CHEMBL115904
- Molecule type: Small molecule
- Molecular weight: 274.37
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.82
- LogP: 4.83
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.72
- 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; units nM; pChEMBL 7.72

## Query Molecule B
- Canonical SMILES: CC1=CC(C)(C)Nc2ccc(-c3ccccc3)cc21
- Properties:
- ChEMBL ID: CHEMBL93463
- Molecule type: Small molecule
- Molecular weight: 249.36
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 4.96
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human KB cells after 72 hrs by methylene blue dye assay
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)c2ccc3cc[nH]c3c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL230739
- Molecule type: Small molecule
- Molecular weight: 311.34
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.55
- LogP: 3.42
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 510; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)c2cccc3c2ccn3C)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL395786
- Molecule type: Small molecule
- Molecular weight: 325.36
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.69
- LogP: 3.44
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.67

## 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: Negative allosteric modulation of human GluN2A receptor expressed in xenopus laevis oocytes assessed as reduction in 3 uM glycine-induced channel current at -40 mV holding potential by two electrode voltage clamp method
- Assay organism: Homo sapiens
- Target name: Glutamate receptor ionotropic, NMDA 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NNC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2333945
- Molecule type: Small molecule
- Molecular weight: 461.9
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 104.37
- LogP: 3.03
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 320; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL305187
- Preferred name: IFENPRODIL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 325.45
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 3.77
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility in organic solvents
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CN1C(=O)/C(=C/Nc2cccc3c2C(=O)c2ccccc2C3=O)C(=O)NC1=S
- Properties:
- ChEMBL ID: CHEMBL4092684
- Molecule type: Small molecule
- Molecular weight: 391.41
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 95.58
- LogP: 1.63
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: soluble label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text Insoluble

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)C(=CNc2ccccc2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL4085640
- Molecule type: Small molecule
- Molecular weight: 231.21
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.3
- LogP: 0.35
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human NDUFS7 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: NADH dehydrogenase [ubiquinone] iron-sulfur protein 7, mitochondrial
- 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 = 5.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 1813.97; units nM; pChEMBL 5.74

## 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: 8.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human HDAC4 expressed in baculovirus expression system in Sf9 cells using Boc-Lys(trifluoroacetyl)-AMC fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Histone deacetylase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2425955
- Molecule type: Small molecule
- Molecular weight: 321.34
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.22
- LogP: 2.21
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: O=C(NO)c1ccc(Cn2c(=O)[nH]c(=O)c3cccc(Cl)c32)cc1
- Properties:
- ChEMBL ID: CHEMBL5438457
- Molecular weight: 345.74
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 104.19
- LogP: 1.51
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subtype 3a infected in human HuH7 cells using Ac-Asp-Glu-Asp (EDANS)-Glu-Glu-Abu-(COO) Ala-Ser-Lys (DABCYL)-NH2 as substrate by FRET assay
- Assay organism: Hepatitis C virus subtype 3a
- Assay cell type: Huh-7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4ccc(F)cc34)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1
- Properties:
- ChEMBL ID: CHEMBL4786865
- Molecule type: Unknown
- Molecular weight: 795.85
- Heavy atoms: 55
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 173.1
- LogP: 4.65
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: [2H]C([2H])([2H])Oc1cc2ccnc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](CC)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)c2cc1F
- Properties:
- ChEMBL ID: CHEMBL4800520
- Molecule type: Unknown
- Molecular weight: 856.95
- Heavy atoms: 59
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 182.33
- LogP: 5.44
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 8.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in HEKT cells incubated for 90 mins by microbeta counting method
- Assay organism: Homo sapiens
- Target name: D(1A) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL8514
- Preferred name: BUTACLAMOL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 361.53
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 4.84
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4.3; units nM; pChEMBL 8.37

## Query Molecule B
- Canonical SMILES: CN1CCc2cccc3c2C1Cc1ccc2nc(N)sc2c1-3
- Properties:
- ChEMBL ID: CHEMBL4641502
- Molecule type: Unknown
- Molecular weight: 307.42
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 42.15
- LogP: 3.63
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 5.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonistic effect against Angiotensin II receptor in zona glomerulosa
- Target name: Angiotensin II receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C1CCCC1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL2372774
- Molecule type: Protein
- Molecular weight: 938.1
- Heavy atoms: 67
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 12
- TPSA: 357.55
- LogP: -1.98
- Rotatable bonds: 25
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.12; units nM; pChEMBL 9.93

## Query Molecule B
- Canonical SMILES: CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)O[C@@H](C)C(=O)O)C1CCCCC1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL2372777
- Molecule type: Protein
- Molecular weight: 953.11
- Heavy atoms: 68
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 13
- TPSA: 354.75
- LogP: -1.16
- Rotatable bonds: 25
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 10.39