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: Inhibitory concentration that inhibits 50% of the growth of Namalwa Burkitts lymphoma cell carcinoma cell line after 72 hr of drug exposure.
- Assay organism: Homo sapiens
- Assay cell type: carcinoma cell line
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC)c(C(=O)O[C@H]2C3[C@](C)(C(=O)[C@H](OC(=O)CCOCCOCCOCCOCCSSC)C4=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C[C@]2(O)C4(C)C)C(O)C[C@H]2OC[C@@]32OC(C)=O)c1
- Properties:
- ChEMBL ID: CHEMBL414281
- Molecule type: Small molecule
- Molecular weight: 1156.37
- Heavy atoms: 79
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 23
- TPSA: 285.9
- LogP: 4.89
- Rotatable bonds: 27
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.45; units nM; pChEMBL 9.35

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)C(O)C[C@H]3OC[C@@]3(OC(C)=O)C2[C@H](Oc2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C
- Properties:
- ChEMBL ID: CHEMBL433958
- Molecule type: Small molecule
- Molecular weight: 825.91
- Heavy atoms: 60
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 204.22
- LogP: 3.96
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 8.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Suppression of blood glucose level in prediabetic Sprague-Dawley rat model of DIO assessed as reduction in post-dextrose bolus blood glucose at 10 nmol/kg dosed daily for 5 days by IPGTT method
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL414357
- Preferred name: EXENATIDE
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 4186.64
- Heavy atoms: 295
- Hydrogen bond donors: 58
- Hydrogen bond acceptors: 60
- TPSA: 1749.75
- LogP: -20.6
- Rotatable bonds: 134
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## 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@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4751466
- Molecule type: Unknown
- Molecular weight: 5197.82
- Heavy atoms: 369
- Hydrogen bond donors: 80
- Hydrogen bond acceptors: 72
- TPSA: 2245.57
- LogP: -22.7
- Rotatable bonds: 171
- Ring count: 10
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse recombinant iNOS using [3H]L-arginine substrate assessed as formation of [3H]L-citruline by liquid scintillation counting analysis
- Assay organism: Mus musculus
- Target name: Nitric oxide synthase, inducible
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=N)NCc1cccc(CNC(=O)CCC(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL3589087
- Molecule type: Small molecule
- Molecular weight: 277.32
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 102.28
- LogP: 1.25
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 428; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: CC(=N)NCc1cccc(CN)c1
- Properties:
- ChEMBL ID: CHEMBL107251
- Preferred name: 1400W
- Molecule type: Small molecule
- Molecular weight: 177.25
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 61.9
- LogP: 1.23
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against Homo sapiens (human) HepG2 cells after 3 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(SC23CC4CC(CC(C4)C2)C3)nc1
- Properties:
- ChEMBL ID: CHEMBL2237940
- Preferred name: 6-(1-ADAMANTYLTHIO)-3-PICOLINE
- Molecule type: Small molecule
- Molecular weight: 259.42
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.89
- LogP: 4.45
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.78

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: c1ccc(-c2cc(SC34CC5CC(CC(C5)C3)C4)ccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL2237944
- Preferred name: 4-(1-ADAMANTYLTHIO)-2-PHENYLPYRIDINE
- Molecule type: Small molecule
- Molecular weight: 321.49
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.89
- LogP: 5.81
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in nu/nu mouse xenografted with human EOL-1 cells assessed as change in body weight at 25 to 100 mg/kg/day, ip
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)c2ccc(CN(CCN(C)C)C(=O)c3cccnc3)cc2)cc1Nc1nccc(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL4247298
- Molecule type: Small molecule
- Molecular weight: 586.7
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 116.24
- LogP: 5.44
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL941
- Preferred name: IMATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 493.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 86.28
- LogP: 4.59
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(C(=O)N[C@H]2CC[C@H](O)CC2)cc1O[C@@H](C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4782116
- Molecule type: Unknown
- Molecular weight: 396.49
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.66
- LogP: 3.82
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39810.72; units nM; pChEMBL 4.4

## Query Molecule B
- Canonical SMILES: CNC(=O)c1ccc(NC(C)=O)c(OCc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL4784843
- Molecule type: Unknown
- Molecular weight: 298.34
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 2.58
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human COLO205 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: COLO 205
- Target name: COLO 205
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)C[C@]1(C)O[C@@]13C(=O)C=C(C)[C@H]23
- Properties:
- ChEMBL ID: CHEMBL4440738
- Molecule type: Unknown
- Molecular weight: 276.29
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.13
- LogP: 0.52
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7000; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)C(C)CC)CC(=C)[C@]1(O)CC=C(C)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL4442799
- Molecule type: Unknown
- Molecular weight: 346.42
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 2.7
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of superoxide production by xanthine/xanthine oxidase method
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc2c(n1)C(=O)C1=C(C2=O)S(=O)(=O)CCN1
- Properties:
- ChEMBL ID: CHEMBL376797
- Preferred name: ASCIDIATHIAZONE A METHYL ESTER
- Molecule type: Small molecule
- Molecular weight: 322.3
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 119.5
- LogP: -0.52
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18230; units nM; pChEMBL 4.74

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc2c(n1)C(=O)C1=C(C2=O)S(=O)(=O)CCN1
- Properties:
- ChEMBL ID: CHEMBL226553
- Preferred name: ACIDIATHIAZONE A
- Molecule type: Small molecule
- Molecular weight: 308.27
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 130.5
- LogP: -0.61
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in STZ-induced diabetic Wistar rat model assessed as increase in body weight at 30 mg/kg, po repeated for 15 days by GOD-POD method
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1NC(=O)NS(=O)(=O)c1ccc(N2N=C(c3cc4ccccc4oc3=O)CC2c2ccc(N(C)C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3622911
- Molecule type: Small molecule
- Molecular weight: 621.72
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 124.32
- LogP: 6.03
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.21

## 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: CN(C)c1ccc(C2CC(c3ccco3)=NN2c2ccc(S(=O)(=O)NC(=O)NCc3ccccc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3622913
- Molecule type: Small molecule
- Molecular weight: 543.65
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 107.25
- LogP: 4.89
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Motilin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(N2CCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4643852
- Preferred name: BAY-6672
- Molecule type: Unknown
- Molecular weight: 544.88
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 82.53
- LogP: 5.94
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- 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 Inhibition; relation =; value 10; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CNC(=O)Nc1ccc2c(c1)[C@@]1(CC2)OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O
- Properties:
- ChEMBL ID: CHEMBL4536197
- Preferred name: A-486
- Molecule type: Unknown
- Molecular weight: 536.48
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 108.05
- LogP: 3.68
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of His6-tagged human Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate after 30 mins by spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)C(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1C(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2017123
- Molecule type: Small molecule
- Molecular weight: 428.4
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 125.71
- LogP: 3.94
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18300; units nM; pChEMBL 4.74

## Query Molecule B
- Canonical SMILES: O=C(O)C(=O)Nc1ccc(NC(=O)c2csc3ccccc23)cc1C(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2017119
- Molecule type: Small molecule
- Molecular weight: 444.47
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.57
- LogP: 4.41
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of mitochondrial translation in human COMI cells assessed as decrease in COX1 expression level at >25 uM incubated for 48 hrs by immunoblotting analysis
- Assay organism: Homo sapiens
- Assay cell type: COMI
- Target name: COMI
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCOC1CCN2C(=O)c3coc(n3)C[C@H](O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)C12
- Properties:
- ChEMBL ID: CHEMBL5440799
- Molecular weight: 644.81
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 154.67
- LogP: 2.66
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.38

## 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: CCN(CC)CCNC1CCN2C(=O)c3coc(n3)C[C@H](O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)C12
- Properties:
- ChEMBL ID: CHEMBL5439449
- Molecular weight: 643.83
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 157.47
- LogP: 2.24
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards dopamine receptor D2 in rat striatal membranes
- Assay tissue: Striatum
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cccc(C2=CCC(N3CCN(c4ccccc4OC)CC3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL138892
- Molecule type: Small molecule
- Molecular weight: 378.52
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 24.94
- LogP: 4.46
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2930; units nM; pChEMBL 5.53

## Query Molecule B
- Canonical SMILES: COc1cccc(C2CCC(N3CCN(c4ccccc4OC)CC3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL2112779
- Molecule type: Small molecule
- Molecular weight: 380.53
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 24.94
- LogP: 4.55
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.11
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Target name: ATP-binding cassette sub-family C member 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc(OC[C@@H]2CNCC[C@H]2c2ccc(F)cc2)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3526716
- Molecule type: Small molecule
- Molecular weight: 507.51
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 146.94
- LogP: 0.88
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: COc1cc(OC[C@@H]2CNCC[C@H]2c2ccc(F)cc2)ccc1OS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL3526778
- Molecule type: Small molecule
- Molecular weight: 411.45
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 94.09
- LogP: 2.79
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0