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: Enzymatic Activity Assay of MetAP2: The compounds exemplified herein are tested essentially as described below and exhibit an IC50 for the human and mouse MetAP2 assay as shown in Table 1.Full length MetAP2 (human and mouse) proteins are generated from Sf9 cells using procedure similar to that described in Biochemistry 2003, 42, 5035-5042. MetAP2 is purified in the presence of 5 mM MnCl2 and 2 mM CoCl2 respectively, and stored at −78° C. before use.Inhibition of the catalytic activity of human and mouse MetAP2 by compounds in the present invention is measured by monitoring the formation of the product peptide (Gly-Lys-Val-Lys-Val-Gly-Val-Asn-Gly) from the substrate peptide (Met-Gly-Lys-Val-Lys-Val-Gly-Val-Asn-Gly) via LC/MS. The reaction is typically conducted by incubating the enzyme, test compound and substrate (150 μM) in an assay buffer (100 μl) (50 mM HEPES, 100 mM NaCl, 50 mg/mL BSA, 0.17 mM Triton X-100 at pH 7.5) for 40 minutes. After the reaction is stopped by the addition of ACN (200 μl), the levels of product and remaining substrate are quantified with a mass spectrometer. The IC50 value is calculated typically from a 10-point dose titration curve using a 4-parameter equation.
- Assay organism: Homo sapiens
- Target name: Methionine aminopeptidase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@H]1C[C@@H](n2ncc(N3CCC(O)(C(=O)NCc4cccc(F)c4F)C3=O)n2)CO[C@@H]1c1cc(F)ccc1F
- Properties:
- ChEMBL ID: CHEMBL5998893
- Molecular weight: 548.5
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 135.6
- LogP: 1.65
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 293; units nM; pChEMBL 6.53; comment 968894

## Query Molecule B
- Canonical SMILES: N[C@H]1C[C@@H](n2cc(N3CCC(O)(C(=O)NCc4cc(Cl)cc(Cl)c4)C3=O)cn2)CO[C@@H]1c1cc(F)ccc1F
- Properties:
- ChEMBL ID: CHEMBL5859631
- Molecular weight: 580.42
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 122.71
- LogP: 3.28
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity in human HCT-116 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)=C[C@H](O)[C@@H]1O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4753142
- Molecule type: Unknown
- Molecular weight: 807.73
- Heavy atoms: 57
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 14
- TPSA: 246.36
- LogP: -0.09
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@H](O)[C@@H]([C@@H](O[C@H]2OC(C(=O)NCc3ccc(N4CCC(Oc5ccc(OC(F)(F)F)cc5)CC4)cc3)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4752744
- Molecule type: Unknown
- Molecular weight: 807.73
- Heavy atoms: 57
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 14
- TPSA: 246.36
- LogP: -0.09
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti HIV-1 activity of selected N-acylthiocarbamates against Y181C resistant mutant
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccnc(Cl)c1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL166126
- Molecule type: Small molecule
- Molecular weight: 500.36
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 79.81
- LogP: 4.63
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccco1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL355113
- Molecule type: Small molecule
- Molecular weight: 454.89
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 80.06
- LogP: 4.18
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse RAW264.7 cells assessed as reduction in cell viability at 2.5 to 20 uM incubated for 24 hrs by CCK-8 assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@H]1CC[C@]2(C)[C@@H](C)OC(=O)C[C@]23c2c(O)ccc(O)c2C[C@]13C
- Properties:
- ChEMBL ID: CHEMBL5420731
- Molecular weight: 330.42
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 3.67
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.56

## 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: CCOC1=CC(=O)C2=C(C1=O)[C@@H]1C[C@]3(C)C(C)=CCCC3=C(C)[C@]1(C)C2
- Properties:
- ChEMBL ID: CHEMBL5416098
- Molecular weight: 352.47
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 4.85
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Aspergillus oryzea beta-xylosidase at 1 mM
- Assay organism: Aspergillus oryzae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL560080
- Molecule type: Small molecule
- Molecular weight: 234.25
- Heavy atoms: 16
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 122.05
- LogP: -3.46
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- 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: CO[C@H]1NC[C@H](O)[C@@H](NC(C)=O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2021446
- Molecule type: Small molecule
- Molecular weight: 234.25
- Heavy atoms: 16
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 111.05
- LogP: -2.85
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Sigma non-opioid intracellular receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CCC(=O)N(c1ccccc1)C1CCN(Cc2cccs2)CC1
- Properties:
- ChEMBL ID: CHEMBL2365725
- Molecule type: Small molecule
- Molecular weight: 328.48
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 23.55
- LogP: 4.16
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1185; units nM; pChEMBL 5.93

## Query Molecule B
- Canonical SMILES: CCC(=O)N(c1ccccc1)C1CCN(CCc2cccs2)CC1C
- Properties:
- ChEMBL ID: CHEMBL2365680
- Molecule type: Small molecule
- Molecular weight: 356.54
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 23.55
- LogP: 4.44
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of latent recombinant HIV1 LTR-GFP gene expression infected in human Jurkat LAT-GFP cells assessed as GFP level at 10 uM after 6 hrs by flow cytometry in presence of pan-PKC inhibitor G06983 pretreated for 30 mins
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: Jurkat
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@]12[C@H](OC(=O)[C@@H](C(C)C)N(C)C)[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@H]4CC(CO)=C[C@H]3[C@@H]1C2(C)C
- Properties:
- ChEMBL ID: CHEMBL500387
- Molecule type: Small molecule
- Molecular weight: 517.66
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 113.37
- LogP: 2.52
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.41

## 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: CC(=O)O[C@@]12[C@H](OC(=O)[C@H](C(C)C)N(C)C)[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@H]4CC(CO)=C[C@H]3[C@@H]1C2(C)C
- Properties:
- ChEMBL ID: CHEMBL525601
- Molecule type: Small molecule
- Molecular weight: 517.66
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 113.37
- LogP: 2.52
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against pseudovirus HIV-1 HXB-2 subtype B harboring pseudotyped Env B41 infected in human U87.CD4.CXCR4 cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: U87.CD4.CXCR4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)[nH]1)c1nc(CO)cs1
- Properties:
- ChEMBL ID: CHEMBL4533529
- Molecule type: Unknown
- Molecular weight: 428.41
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 3.22
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: NC[C@H](NC(=O)c1ccc(-c2cc(F)c(Cl)c(F)c2)[nH]1)c1nc(CO)cs1
- Properties:
- ChEMBL ID: CHEMBL4761836
- Molecule type: Unknown
- Molecular weight: 412.85
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 2.99
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of GABA uptake in rat brain synaptic membranes
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: GABA transporter
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NC[C@@H](O)CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL296263
- Molecule type: Small molecule
- Molecular weight: 119.12
- Heavy atoms: 8
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.55
- LogP: -1.22
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29000; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: NCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL96
- Preferred name: GAMMA-AMINOBUTYRIC ACID
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 103.12
- Heavy atoms: 7
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 63.32
- LogP: -0.19
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of testosterone propionate-induced castrated Wistar rat benign prostatic hyperplasia model assessed as decrease in hyperplasia of interstitial tissues at 10 mg/kg, iv by histochemistry
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)N(C(=O)C1CSCN1C(=O)C1CCC(=O)N1)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1778071
- Molecule type: Small molecule
- Molecular weight: 598.81
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.89
- LogP: 3.23
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.48

## 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: CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL710
- Preferred name: FINASTERIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 372.55
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 3.81
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Pneumocystis carinii infected BALB/c mouse at 5 mg/kg/day, po after 21 days administered 4 weeks postinfection by Giemsa staining method
- Assay organism: Pneumocystis carinii
- Target name: Pneumocystis carinii
- Target type: ORGANISM
- Target organism: Pneumocystis carinii

## Reference Molecule A
- Canonical SMILES: COc1cc(N[C@@H](C)CCCN)c2nccc(C)c2c1Oc1ccc(Cl)c(Cl)c1.O=C(O)CCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL1651867
- Molecule type: Small molecule
- Molecular weight: 552.46
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 144
- LogP: 6.13
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.22

## 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: COc1cc(N[C@H](C)CCCN)c2nccc(C)c2c1Oc1ccc(Cl)c(Cl)c1.O=C(O)CCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL1651866
- Molecule type: Small molecule
- Molecular weight: 552.46
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 144
- LogP: 6.13
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against Human Hormone-sensitive lipase (HSL) expressed in the baculovirus was determined by HSL [14 C] cholesteryl oleate assay
- Target name: Hormone-sensitive lipase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)C1CC2(COCc3ccccc3)C(=O)N(CCCCc3ccccc3)CC(=O)N2C1c1ccco1
- Properties:
- ChEMBL ID: CHEMBL14207
- Molecule type: Small molecule
- Molecular weight: 530.62
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 89.29
- LogP: 4.16
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.27

## 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 IC50; relation =; value 260; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: O=C(OCC(F)(F)F)C1CC2(COCc3ccccc3)C(=O)N(CCC3=CCCCC3)CC(=O)N2C1c1ccco1
- Properties:
- ChEMBL ID: CHEMBL276259
- Molecule type: Small molecule
- Molecular weight: 574.6
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 89.29
- LogP: 4.96
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration against dopamine D3 receptor
- Assay organism: Homo sapiens
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN1CCC[C@@H]2Cc3[nH]ncc3C[C@H]21
- Properties:
- ChEMBL ID: CHEMBL240773
- Preferred name: QUINPIROLE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 219.33
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 31.92
- LogP: 2
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2.6; units nM; pChEMBL 8.59

## Query Molecule B
- Canonical SMILES: CCCN(CCC)[C@H]1CCn2c(C=O)ccc2C1
- Properties:
- ChEMBL ID: CHEMBL316983
- Molecule type: Small molecule
- Molecular weight: 248.37
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 25.24
- LogP: 2.74
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 8.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: G-protein coupled bile acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(OC(F)(F)F)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL2331648
- Molecule type: Small molecule
- Molecular weight: 437.42
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.44
- LogP: 2.42
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 75; units nM; pChEMBL 7.12

## Query Molecule B
- Canonical SMILES: COc1cccc(-n2nnc(C3CC3)c2C(=O)N(C)c2ccc(C#N)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL2336238
- Molecule type: Small molecule
- Molecular weight: 373.42
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 84.04
- LogP: 3.3
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.67