jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at ER (unknown origin) expressed in HEK293 cells assessed as reduction in receptor transactivation incubated for 48 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@](O)(Cn1ccc2cc(F)c(-c3ccccc3)cc21)C(=O)Nc1ccc(C#N)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4447959
- Molecule type: Unknown
- Molecular weight: 447.9
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.05
- LogP: 5.36
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.43

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@](O)(Cn1ccc2c(F)cccc21)C(=O)Nc1ccc(C#N)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4483663
- Molecule type: Unknown
- Molecular weight: 371.8
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.05
- LogP: 3.7
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human recombinant CA II expressed in Escherichia coli BL21 (DE3) cells assessed as saturation of CA II binding site at 18.18 uM at protein:compound ratio of 1:2 incubated for 30 mins by native mass spectrometry analysis
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1nnc(NC(=O)CCC(=O)O)s1
- Properties:
- ChEMBL ID: CHEMBL88115
- Molecule type: Small molecule
- Molecular weight: 280.29
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 152.34
- LogP: -1.01
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.58

## 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)N(Cc1cn(-c2ccccc2)nn1)c1nnc(S(N)(=O)=O)s1
- Properties:
- ChEMBL ID: CHEMBL5598105
- Molecular weight: 379.43
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 136.96
- LogP: 0.32
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo inhibition of FAAH in C57Bl/6J mouse assessed as increase in AEA level in brain at 30 mg/kg, ip measured within 1.5 to 3 hrs
- Assay organism: Mus musculus
- Assay tissue: Brain
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCc1ccccc1)c1ncc(-c2ccc(CBr)cn2)o1
- Properties:
- ChEMBL ID: CHEMBL3125304
- Molecule type: Small molecule
- Molecular weight: 427.34
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.99
- LogP: 6.01
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.23

## 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: N#CCc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
- Properties:
- ChEMBL ID: CHEMBL3125307
- Molecule type: Small molecule
- Molecular weight: 373.46
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 79.78
- LogP: 5.18
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells assessed as cell growth inhibition
- 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: CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1cc(C(=O)N2CCOCC2)no1
- Properties:
- ChEMBL ID: CHEMBL4645003
- Molecule type: Unknown
- Molecular weight: 470.48
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 151.16
- LogP: 2.75
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1cc(CN2CCCCC2)no1
- Properties:
- ChEMBL ID: CHEMBL4634748
- Molecule type: Unknown
- Molecular weight: 454.53
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 124.86
- LogP: 4.27
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells after 72 hrs by alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@@H]([C@@]23C=C[C@]4(C[C@@H](O)CC[C@]4(C)C2=O)OO3)[C@]1(C)CCO
- Properties:
- ChEMBL ID: CHEMBL4085312
- Molecule type: Small molecule
- Molecular weight: 488.71
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 5.49
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27500; units nM; pChEMBL 4.56

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of telomerase activity in human MCF7 cells assessed as un-repairable DNA damage at 4 uM after 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Telomerase reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C#Cc3ccccc3)cc2C)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3218591
- Molecule type: Small molecule
- Molecular weight: 528.61
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 62.58
- LogP: 6.29
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.24

## 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: Cc1cc(C#Cc2ccc(C(C)(C)C)cc2)ccc1-n1c(/C=C/c2ccnc3ccccc23)nc2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL3218605
- Molecule type: Small molecule
- Molecular weight: 545.69
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.78
- LogP: 8.11
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV genotype 2b infected in human HuH7 cells assessed as inhibition of viral RNA replication after 96 hrs by RT-PCR method
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4081718
- Molecule type: Small molecule
- Molecular weight: 549.88
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 158.18
- LogP: 1.83
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1259059
- Preferred name: SOFOSBUVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 529.46
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 158.18
- LogP: 1.66
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antibacterial activity against extended spectrum beta-lactamase-deficient Escherichia coli 1515 after 18 hrs by broth microdilution method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.O
- Properties:
- ChEMBL ID: CHEMBL5315124
- Preferred name: LEVOFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 740.76
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 181.52
- LogP: 2.26
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 125; units nM; pChEMBL 6.9

## Query Molecule B
- Canonical SMILES: CCCc1cc(O)c(Cl)c2c1Oc1c(Cl)c(O)c(Cl)c(CCC)c1C(=O)O2
- Properties:
- ChEMBL ID: CHEMBL3234398
- Molecule type: Small molecule
- Molecular weight: 431.7
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 6.29
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human 5HT3 receptor
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 3A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cn1nc(C2CCCCC2)cc(Cc2ccco2)c1=O)NC1Cc2ccccc2C1
- Properties:
- ChEMBL ID: CHEMBL1210515
- Molecule type: Small molecule
- Molecular weight: 431.54
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.13
- LogP: 3.76
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7943.28; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL1210703
- Molecule type: Small molecule
- Molecular weight: 392.52
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.57
- LogP: 5.12
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
- Assay organism: Homo sapiens
- Assay cell type: K-562, COLO 205, SK-N-BE(2) and MV-4-11
- Target name: Glycogen synthase kinase-3 alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 87; units nM; pChEMBL 7.06; comment Active

## Query Molecule B
- Canonical SMILES: CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL1084546
- Preferred name: PF-00562271
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 507.5
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 129.21
- LogP: 3.14
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC in human HeLa cell nuclear extract using Fluor de Lys as substrate incubated with compound for 30 mins by microtiter-plate reading flourimeter analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(CCn2cccc(/C=C/C(=O)NO)c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3427652
- Molecule type: Small molecule
- Molecular weight: 340.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.33
- LogP: 2.91
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: CCc1ccc(CCn2cccc(/C=C/C(=O)NO)c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3427651
- Molecule type: Small molecule
- Molecular weight: 312.37
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.33
- LogP: 2.17
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against neonatal Sprague-Dawley rat cardiomyocyte assessed as reduction in ANP expression incubated for 48 hrs by ELISA assay
- Assay organism: Rattus norvegicus
- Assay cell type: Cardiac muscle cell
- Target name: Cardiac muscle cell
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cc2c(cc1OC)[C@]1(C)CCC(=O)C(C)(C)C1=C(O)C2=O
- Properties:
- ChEMBL ID: CHEMBL5429497
- Molecular weight: 358.39
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.9
- LogP: 3.14
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 52300; units nM; pChEMBL 4.28

## Query Molecule B
- Canonical SMILES: C=C[C@@]12C=C(C)C(=O)C=C1[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC2
- Properties:
- ChEMBL ID: CHEMBL5399202
- Molecular weight: 300.44
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 4.21
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human kappa opioid receptor expressed in CHO cells incubated for 1 hr by [35S]GTPgammaS binding based liquid scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
- Properties:
- ChEMBL ID: CHEMBL38874
- Preferred name: DAMGO
- Molecule type: Small molecule
- Molecular weight: 513.6
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 174.09
- LogP: -0.94
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.2

## 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; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL31421
- Molecule type: Protein
- Molecular weight: 645.8
- Heavy atoms: 44
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 199.95
- LogP: 1.11
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Cytoprotective activity against tunicamycin-induced ER stress in human HuH7 cells assessed as inhibition of BIP/GRP78 mRNA levels after 6 hrs
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: Huh-7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](NS(=O)(=O)c5cccc6c(N(C)C)cccc56)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3984685
- Molecule type: Small molecule
- Molecular weight: 732.02
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 153.11
- LogP: 5.6
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL272427
- Preferred name: TAURURSODIOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 499.71
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 123.93
- LogP: 3.4
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro Butyrylcholinesterase inhibitory activity to determine its ability to reverse the cholinergic deficit characteristic of AD
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)Cc1ccc(CSCCNc2nnccc2[N+](=O)[O-])o1
- Properties:
- ChEMBL ID: CHEMBL321808
- Molecule type: Small molecule
- Molecular weight: 337.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 97.33
- LogP: 2.38
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.42

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: Nc1c2c(nc3ccccc13)CCCC2
- Properties:
- ChEMBL ID: CHEMBL95
- Preferred name: TACRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 198.27
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.91
- LogP: 2.7
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 7.64