jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SW480 cells assessed as growth inhibition after 48 hrs by PrestoBlue dye based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: SW480
- Target name: SW480
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCCSCCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL4749062
- Molecule type: Unknown
- Molecular weight: 940.39
- Heavy atoms: 67
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 128.87
- LogP: 10.68
- Rotatable bonds: 32
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 12900; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCCCSC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3623511
- Molecule type: Small molecule
- Molecular weight: 721.11
- Heavy atoms: 51
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.54
- LogP: 8.97
- Rotatable bonds: 27
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.74
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cathepsin K
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N
- Properties:
- ChEMBL ID: CHEMBL200161
- Molecule type: Small molecule
- Molecular weight: 303.36
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.22
- LogP: 1.97
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 35; units nM; pChEMBL 7.46

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N(C)N(C)C#N
- Properties:
- ChEMBL ID: CHEMBL1651354
- Molecule type: Small molecule
- Molecular weight: 331.42
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.47
- LogP: 1.69
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 10.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antileishmanial activity against intracellular Leishmania braziliensis amastigotes after 72 hrs by Giemsa staining
- Assay organism: Leishmania braziliensis
- Target name: Leishmania braziliensis
- Target type: ORGANISM
- Target organism: Leishmania braziliensis

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc3cc(OC(C)=O)cc(OC(C)=O)c3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL501162
- Molecule type: Small molecule
- Molecular weight: 800.68
- Heavy atoms: 57
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 20
- TPSA: 259.07
- LogP: 2.62
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.14

## 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)C[C@H]1O[C@@H](Oc2c(-c3ccc(OC(C)=O)cc3)oc3cc(OC(C)=O)cc(OC(C)=O)c3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL540456
- Molecule type: Small molecule
- Molecular weight: 726.64
- Heavy atoms: 52
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 17
- TPSA: 223.54
- LogP: 3.11
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MED
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in albino CD-1 mouse assessed as protection against subcutaneous pentylenetetrazole-induced seizure at 30 to 300 mg/kg, ip measured after 2 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1(c2ccccc2)CC(=O)N(CC(=O)N2CCN(C3CCCCC3)CC2)C1=O
- Properties:
- ChEMBL ID: CHEMBL3617276
- Molecule type: Small molecule
- Molecular weight: 397.52
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.93
- LogP: 2.18
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.73

## 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 MED; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1(c2ccccc2)CC(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1=O
- Properties:
- ChEMBL ID: CHEMBL3617263
- Molecule type: Small molecule
- Molecular weight: 409.46
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.93
- LogP: 2.19
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 with reverse transcriptase G190A mutation
- 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: Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
- Properties:
- ChEMBL ID: CHEMBL57
- Preferred name: NEVIRAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.12
- LogP: 2.65
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 385; units nM; pChEMBL 6.42

## Query Molecule B
- Canonical SMILES: CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)[C@@H]3O
- Properties:
- ChEMBL ID: CHEMBL267447
- Preferred name: CALANOLIDE A
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 370.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.9
- LogP: 4.38
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: SNU-475
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc(CN3CCCCC3C(=O)[O-])c3cc(OC)c(OC)cc3c2c1.[K+]
- Properties:
- ChEMBL ID: CHEMBL4438041
- Molecule type: Unknown
- Molecular weight: 447.57
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 0.13
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.4

## 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: Cc1ccc([S@+]([O-])C2=C(Cl)C(=O)C=CC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4164116
- Molecule type: Small molecule
- Molecular weight: 280.73
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 57.2
- LogP: 2.26
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of STT3A/STT3B mediated N-linked glycosylation in STT3B knockout human H1-HeLa cells stably transduced with Halo3N-ER sequence by measuring effective concentration incubated for 24 hrs by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: H1-HeLa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[S@@](=N)(=O)c1ccc(N2CC[C@H](O)C2)c(-c2cc3ccccc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL5584184
- Molecular weight: 355.46
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 80.18
- LogP: 3.44
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CN(C)S(=O)(=O)c1ccc(N2CC[C@H](O)C2)c(-c2cc3ccccc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL5591147
- Molecular weight: 385.49
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.64
- LogP: 2.66
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KG1a cells assessed as reduction in cell viability incubated for 72 hrs by CT-Glo cytotoxicity assay
- Assay organism: Homo sapiens
- Assay cell type: KG-1a
- Target name: KG-1a
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1cc(Cl)c(C[N+]23CN4CN(CN(C4)C2)C3)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4474391
- Molecule type: Unknown
- Molecular weight: 334.66
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 9.72
- LogP: 2.66
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.54
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31400; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1413199
- Preferred name: DIPHENADIONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 340.38
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.21
- LogP: 4.08
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 4.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HBV infected in human HepG 2.21 cells assessed as inhibition of DNA replication by RT-PCR analysis
- Assay organism: Hepatitis B virus
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: OCCc1c(Nn2nnc3ccccc32)nc2ccc(Cl)cc2c1-c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL1668651
- Molecule type: Small molecule
- Molecular weight: 450.33
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.86
- LogP: 5.36
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8300; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: [N-]=[N+]=NCCc1c(Cl)nc2ccc(Cl)cc2c1-c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL1668637
- Molecule type: Small molecule
- Molecular weight: 377.66
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 61.65
- LogP: 6.71
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 4.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human MDA-MB-231 cells assessed as inhibition of cell growth by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)C=Cc2cc3c(cc2O1)OC[C@H]1c2ccc(OCCN4CCNCC4)cc2O[C@@H]31
- Properties:
- ChEMBL ID: CHEMBL5395047
- Molecular weight: 434.54
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 52.19
- LogP: 3.76
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6700; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: CC1(C)C=Cc2cc3c(cc2O1)OC[C@H]1c2ccc(O)cc2O[C@@H]31
- Properties:
- ChEMBL ID: CHEMBL1098728
- Preferred name: NEORAUTENOL
- Molecule type: Small molecule
- Molecular weight: 322.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.92
- LogP: 4.19
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Inhibition Assay: The kinase activity of CaMKII beta is evaluated by means of a radioactive test on the recombinant CaMKII beta enzyme. The amount of ATP-gamma 33P incorporated into the specific substrate Autocamtide-2 during its phosphorylation by CaMKII beta is measured. The effect of the products is quantified by the concentration of product that inhibits the total activity of CaMKII beta by 50% (50% inhibitory concentration=IC50). For the determination of the IC50 values, the product is diluted in 100% of DMSO to obtain a 10 mM stock solution. The concentration range tested during the radioactive test ranges from 3 to 10 000 nM with a final concentration in the test of 1% DMSO. This concentration range may, for the most powerful compounds, be extended to 0.1 nM. On the day of the operation, 5 ul of the compounds are deposited in each well of a 96-well plate at 10 times the concentration of that to be tested. Each concentration is tested in duplicate on the same plate.
- Target name: Calcium/calmodulin-dependent protein kinase type II subunit delta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc(N2CCN(C3CC3)CC2)ccc1Nc1ncc2c(=O)c(C(N)=O)c(N)n(CC)c2n1
- Properties:
- ChEMBL ID: CHEMBL3699633
- Molecule type: Small molecule
- Molecular weight: 476.59
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 135.4
- LogP: 2.08
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 396; units nM; pChEMBL 6.4; comment 287905

## Query Molecule B
- Canonical SMILES: CCn1c(N)c(C(N)=O)c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc21
- Properties:
- ChEMBL ID: CHEMBL3699630
- Molecule type: Small molecule
- Molecular weight: 379.42
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 140.95
- LogP: 0.88
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Scavenger receptor class B member 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)O2
- Properties:
- ChEMBL ID: CHEMBL2356172
- Molecule type: Small molecule
- Molecular weight: 567.11
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 128.28
- LogP: 3.41
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: C[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc3c(c2)OCO3)n1)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2356114
- Molecule type: Small molecule
- Molecular weight: 468.56
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 111.47
- LogP: 2.68
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: 5-hydroxytryptamine receptor 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc12
- Properties:
- ChEMBL ID: CHEMBL606637
- Molecule type: Small molecule
- Molecular weight: 419.55
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.2
- LogP: 4.76
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: CN1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccccc3)cc12
- Properties:
- ChEMBL ID: CHEMBL606706
- Molecule type: Small molecule
- Molecular weight: 369.49
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.2
- LogP: 3.61
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding Assay: The receptor binding method (DeHaven and DeHaven-Hudkins, 1998) was a modification of the method of Raynor et al. (1994).
- Assay organism: Homo sapiens
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CN2C[C@H](c3ccccc3)NC[C@H]2C[C@@]1(C)c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL219319
- Molecule type: Small molecule
- Molecular weight: 336.48
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 35.5
- LogP: 3.7
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.88

## 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 Ki; relation =; value 88; units nM; pChEMBL 7.06; comment 223809

## Query Molecule B
- Canonical SMILES: C[C@H]1CN2C[C@H](c3ccccc3)CC[C@H]2C[C@@]1(C)c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL426523
- Molecule type: Small molecule
- Molecular weight: 335.49
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 4.94
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of mitochondrial dysfunction in Wistar rat liver assessed as swelling at 20 uM in presence of calcium related inhibitor EGTA
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Liver
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc([As]2SCCCS2)cc1)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL4162380
- Molecule type: Small molecule
- Molecular weight: 393.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 49.33
- LogP: 3.21
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.79

## 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: Oc1ccccc1/C=N/c1ccc([As]2SCCCS2)cc1
- Properties:
- ChEMBL ID: CHEMBL4176434
- Molecule type: Small molecule
- Molecular weight: 377.37
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 32.59
- LogP: 3.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0