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: Inhibition of cytochrome P450 2C9
- Target name: Cytochrome P450 2C9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1c2ncc(CSc3cc(C)nc(C)c3)cc2C(=O)Nc2c(C)cc(Cl)nc21
- Properties:
- ChEMBL ID: CHEMBL164261
- Molecule type: Small molecule
- Molecular weight: 439.97
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.01
- LogP: 5.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2600; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: CCN1c2ncc(CSc3cc(C)nc(C)c3)cc2C(=O)Nc2c(C)cc(F)nc21
- Properties:
- ChEMBL ID: CHEMBL162383
- Molecule type: Small molecule
- Molecular weight: 423.52
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.01
- LogP: 4.95
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HSC2 cells assessed as cell viability up to 100 uM after 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: HSC-2
- Target name: HSC-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)[C@H]1C[C@@H](C)[C@]2(CC(=O)[C@@]3(C)C4=C(CC[C@@]32C)[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]3O)[C@](C)(CO)[C@@H]2CC4)O1
- Properties:
- ChEMBL ID: CHEMBL503633
- Molecule type: Small molecule
- Molecular weight: 1075.21
- Heavy atoms: 75
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 23
- TPSA: 359.97
- LogP: -2.26
- Rotatable bonds: 13
- Ring count: 9
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.09

## 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: CCC(=O)[C@H]1C[C@@H](C)[C@]2(CC(=O)[C@@]3(C)C4=C(CC[C@@]32C)[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]3O)[C@](C)(CO)[C@@H]2CC4)O1
- Properties:
- ChEMBL ID: CHEMBL501788
- Molecule type: Small molecule
- Molecular weight: 1339.44
- Heavy atoms: 93
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 31
- TPSA: 477.81
- LogP: -5.34
- Rotatable bonds: 17
- Ring count: 11
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at PXR by induction assay
- Target name: Nuclear receptor subfamily 1 group I member 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NC(=O)Cn1c(C(=O)NC(C)(C)C)cc2cc(C(C)(C)C(=O)NC(C)(C)C)ccc21
- Properties:
- ChEMBL ID: CHEMBL1643738
- Molecule type: Small molecule
- Molecular weight: 470.66
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 92.23
- LogP: 4.28
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6640; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: CC(C)(C)NC(=O)C(c1ccccn1)n1ccc2cc(C(C)(C)C(=O)NC(C)(C)C)ccc21
- Properties:
- ChEMBL ID: CHEMBL1643739
- Molecule type: Small molecule
- Molecular weight: 448.61
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 76.02
- LogP: 4.73
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of membrane permeabilization in Escherichia coli at 32 ug/ml after 0 to 20 mins by propidium iodide dye based assay
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CCCCCCNC(=O)C[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)CC(=O)NCCCCCC.[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL3942455
- Molecule type: Small molecule
- Molecular weight: 700.73
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 0.44
- Rotatable bonds: 27
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.1

## 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: CCCCCCCCNC(=O)C[N+](C)(C)CCCCCCCC[N+](C)(C)CC(=O)NCCCCCCCC.[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL3929752
- Molecule type: Small molecule
- Molecular weight: 700.73
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 0.44
- Rotatable bonds: 27
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human K562 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(Nc2ncnc3c2Cc2ccccc2N3)cc1)c1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4174673
- Molecule type: Small molecule
- Molecular weight: 461.45
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 78.94
- LogP: 6.14
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1320; units nM; pChEMBL 5.88

## Query Molecule B
- Canonical SMILES: Cc1cccc(C(=O)Nc2cccc(Nc3ncnc4c3Cc3ccccc3N4)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4170721
- Molecule type: Small molecule
- Molecular weight: 407.48
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 78.94
- LogP: 5.43
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: C-C chemokine receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Macaca mulatta

## Reference Molecule A
- Canonical SMILES: Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1ccc(F)cc1Cl)CC(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4077818
- Molecule type: Small molecule
- Molecular weight: 397.8
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.38
- LogP: 3.11
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.54

## 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
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OCc1cc(F)cc3c1OCOC3)CC(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4100119
- Molecule type: Small molecule
- Molecular weight: 451.42
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 129.07
- LogP: 2.45
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of RET (unknown origin)
- Assay organism: Homo sapiens
- Target name: Proto-oncogene tyrosine-protein kinase receptor Ret
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc2c(cc1-c1cnn(CCCN(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
- Properties:
- ChEMBL ID: CHEMBL3746678
- Molecule type: Small molecule
- Molecular weight: 465.6
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.71
- LogP: 5.29
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: CCc1cc2c(cc1-c1cnn(CC(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
- Properties:
- ChEMBL ID: CHEMBL3735401
- Molecule type: Small molecule
- Molecular weight: 465.56
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 94.78
- LogP: 4.42
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of HDAC1 using Ac-Lys(Ac)-AMC as substrate by Lineweaver-Burk plot analysis
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2cn(CN(C)C)c3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2063396
- Molecule type: Small molecule
- Molecular weight: 540.71
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 124.57
- LogP: 1.91
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 49; units nM; pChEMBL 7.31

## Query Molecule B
- Canonical SMILES: CCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2063395
- Molecule type: Small molecule
- Molecular weight: 483.61
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 132.19
- LogP: 1.92
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Hemolytic activity in human RBC assessed as hemolysis at 200 uM incubated for 1 hr by spectrophotometric analysis
- Assay organism: Homo sapiens
- Assay cell type: Erythrocyte
- Target name: Erythrocyte
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1nnc(COc2ccc3ccccc3c2)s1
- Properties:
- ChEMBL ID: CHEMBL5420797
- Molecular weight: 549.7
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 70.59
- LogP: 5.62
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.26

## 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: O=C(CN1CCN(c2ccnc3cc(Cl)ccc23)CC1)Nc1nnc(COc2ccc3ccccc3c2)s1
- Properties:
- ChEMBL ID: CHEMBL5437507
- Molecular weight: 545.07
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 83.48
- LogP: 5.23
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.3

## 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: Antiproliferative activity against mouse BaF3 cells expressing Ex20 insertion SVD mutant assessed as cell viability measured after 72 hrs hrs by CellTiter Glo assay
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL4650319
- Preferred name: MOBOCERTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 585.71
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 113.85
- LogP: 5.08
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47.6; units nM; pChEMBL 7.32

## Query Molecule B
- Canonical SMILES: COc1cc2ncnc3c2cc1OCCOCCOCCOc1ccc(Cl)cc1N3
- Properties:
- ChEMBL ID: CHEMBL5206110
- Molecular weight: 431.88
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 83.96
- LogP: 3.84
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-468 cells measured after 7 days by Celltiter-glo assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: MDA-MB-468
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL2017974
- Preferred name: BUPARLISIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 410.4
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 89.63
- LogP: 1.81
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3981.07; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: Nc1ncc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cn1
- Properties:
- ChEMBL ID: CHEMBL4438741
- Molecule type: Unknown
- Molecular weight: 593.62
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 156.11
- LogP: 2.52
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 5.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1nnc(S(N)(=O)=O)s1
- Properties:
- ChEMBL ID: CHEMBL20
- Preferred name: ACETAZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 222.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: -0.86
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 25; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1Cc1ccc(S(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1822701
- Molecule type: Small molecule
- Molecular weight: 610.78
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 96.18
- LogP: 6.08
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity against MPP+-induced cell death in Sprague-Dawley rat cortical neurons assessed as increase in cell viability at 4 to 32 uM pretreated for 12 hrs followed by MPP+ challenge measured after 20 hrs by MTT assay
- Assay organism: Rattus norvegicus
- Assay cell type: Cortical neurone
- Target name: Cortical neurone
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc(CC[C@@H]2CC=C(CCC=C(C)C)C[C@H]2C(=O)CCc2ccccc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4159865
- Molecule type: Small molecule
- Molecular weight: 446.63
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 7.23
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(CC/C=C/C(=O)CCc2ccccc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL594765
- Molecule type: Small molecule
- Molecular weight: 310.39
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 4.09
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
- Target name: Endothelin receptor type B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccc3c(c2)OCO3)c1Br
- Properties:
- ChEMBL ID: CHEMBL283136
- Molecule type: Small molecule
- Molecular weight: 486.33
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 119.76
- LogP: 3.59
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.57

## 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 10100; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CCOC(C)=O.Cc1noc(NS(=O)(=O)c2ccsc2C(O)Cc2ccc3c(c2)OCO3)c1Cl
- Properties:
- ChEMBL ID: CHEMBL297557
- Molecule type: Small molecule
- Molecular weight: 531.01
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 137.19
- LogP: 4.07
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as ABTS free radical scavenging activity after 1 min by spectrophotometry
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: c1ccc(-c2cc3ccccc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL1643182
- Molecule type: Small molecule
- Molecular weight: 194.23
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 13.14
- LogP: 4.1
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## 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: COc1ccc(-c2cc3ccccc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL3794170
- Molecule type: Small molecule
- Molecular weight: 224.26
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 22.37
- LogP: 4.11
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0