jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human ACHN cells at 10 uM after 48 hrs by coulter counting
- Assay organism: Homo sapiens
- Assay cell type: ACHN
- Target name: ACHN
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C2\CCCC3=C2N=C2SC=CN2C3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1928074
- Molecule type: Small molecule
- Molecular weight: 536.65
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 70.98
- LogP: 6.19
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.4

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: CCN1CC2=C(N=C3SC=C(C)N3C2c2ccc(OC)c(OC)c2)/C(=C/c2ccc(OC)c(OC)c2)C1
- Properties:
- ChEMBL ID: CHEMBL1928081
- Molecule type: Small molecule
- Molecular weight: 519.67
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 55.76
- LogP: 5.72
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 cells after 2 hrs
- Assay organism: Rattus norvegicus
- Assay cell type: C6
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)C1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
- Properties:
- ChEMBL ID: CHEMBL2338725
- Molecule type: Small molecule
- Molecular weight: 479.66
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 4.56
- Rotatable bonds: 5
- Ring count: 9
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.41; units nM; pChEMBL 9.39

## Query Molecule B
- Canonical SMILES: CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)CC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
- Properties:
- ChEMBL ID: CHEMBL2338738
- Molecule type: Small molecule
- Molecular weight: 453.62
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 4.02
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 10.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against CD34-positive human EPC at 20 uM after 24 hrs by LDH release assay
- Assay organism: Homo sapiens
- Assay cell type: EPC
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CO[C@H]1[C@@H](OC(=O)/C=C/[C@H]2O[C@H]2C)CC[C@@](O)(CCl)[C@@H]1[C@]1(C)O[C@H]1CC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL4094374
- Molecule type: Small molecule
- Molecular weight: 428.95
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.82
- LogP: 3.15
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- 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: C=C1CC[C@H](OC(=O)/C=C/[C@@H](O)[C@H](C)O)[C@H](OC)[C@H]1[C@@]1(C)O[C@H]1CC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL4071718
- Molecule type: Small molecule
- Molecular weight: 394.51
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.52
- LogP: 2.69
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of recombinant beta-glucocerebrosidase (unknown origin) using 4-nitrophenyl beta-D-galactopyranoside as substrate pre-incubated for up to 5 mins before substrate addition
- Assay organism: Homo sapiens
- Target name: Lysosomal acid glucosylceramidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
- Properties:
- ChEMBL ID: CHEMBL4090899
- Molecule type: Small molecule
- Molecular weight: 262.35
- Heavy atoms: 18
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 118.97
- LogP: -1.83
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 54200; units nM; pChEMBL 4.27

## Query Molecule B
- Canonical SMILES: N#CCCCN[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
- Properties:
- ChEMBL ID: CHEMBL4061246
- Molecule type: Small molecule
- Molecular weight: 230.26
- Heavy atoms: 16
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 116.74
- LogP: -2.05
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: A disintegrin and metalloproteinase with thrombospondin motifs 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCCNc1nc(NCc2csc(-c3ccccc3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL2163736
- Molecule type: Small molecule
- Molecular weight: 576.75
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 125.03
- LogP: 4.54
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 230; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: CCCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2cccc(Cl)c2)n1
- Properties:
- ChEMBL ID: CHEMBL2164078
- Molecule type: Small molecule
- Molecular weight: 619.24
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 125.03
- LogP: 5.48
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]histamine from human H4 receptor T5.42A mutant expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Histamine H4 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(NCc1ccc(Cl)cc1)SCCCc1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL14690
- Preferred name: CLOBENPROPIT
- Molecule type: Small molecule
- Molecular weight: 308.84
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 64.56
- LogP: 3.45
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.51; units nM; pChEMBL 8.6

## Query Molecule B
- Canonical SMILES: Clc1ccc(CN/C(=N\C2CCCCC2)SCCCc2c[nH]cn2)cc1
- Properties:
- ChEMBL ID: CHEMBL43934
- Molecule type: Small molecule
- Molecular weight: 390.98
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 53.07
- LogP: 5.21
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human LXRbeta expressed in human SH-SY5Y cells co-transfected with Gal4-LBD after 24 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: Oxysterols receptor LXR-beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(c1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL523211
- Molecule type: Small molecule
- Molecular weight: 485.31
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.71
- LogP: 4.46
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7500; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)N(C)c2ccc(NC(=O)[C@](C)(O)C(F)(F)F)c(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL521866
- Molecule type: Small molecule
- Molecular weight: 450.87
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.71
- LogP: 3.73
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat soluble epoxide hydrolase
- Assay organism: Rattus norvegicus
- Target name: Bifunctional epoxide hydrolase 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ncccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL589136
- Molecule type: Small molecule
- Molecular weight: 381.26
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.35
- LogP: 3.54
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC(n2cccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL590600
- Molecule type: Small molecule
- Molecular weight: 353.34
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.5
- LogP: 4.26
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of beta-secretase in neuroblastoma cells assessed as inhibition of amyloid beta production
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C(=O)CC[C@@H](C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL244347
- Molecule type: Small molecule
- Molecular weight: 502.7
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.16
- LogP: 6.76
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 71; units nM; pChEMBL 7.15

## Query Molecule B
- Canonical SMILES: NC1=Nc2ccc(Oc3ccccc3)cc2CN1[C@@H](CCC(=O)N(Cc1cn[nH]c1)C1CCCCC1)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2063208
- Molecule type: Small molecule
- Molecular weight: 568.77
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.84
- LogP: 7.05
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to poly(dA-dT).poly(dA-dT) DNA (unknown origin) in CP buffer at pH 7 at 3 to 24 uM by CD spectroscopy
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(CCCCCC(c3ccccc3)c3ccccc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3134483
- Molecule type: Small molecule
- Molecular weight: 608.18
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.8
- LogP: 5.04
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.16

## 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: COc1ccc2c(CCC(c3ccccc3)c3ccccc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3134480
- Molecule type: Small molecule
- Molecular weight: 566.1
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.8
- LogP: 3.87
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Salmonella typhimurium Gr. B. by tube dilution method
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Salmonella typhimurium
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhimurium

## Reference Molecule A
- Canonical SMILES: CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNOC)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL3245229
- Molecule type: Small molecule
- Molecular weight: 477.56
- Heavy atoms: 33
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 13
- TPSA: 208.96
- LogP: -3.66
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.16

## 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: CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(/C=N/N4CCOCC4)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL3245235
- Molecule type: Small molecule
- Molecular weight: 530.62
- Heavy atoms: 37
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 14
- TPSA: 212.53
- LogP: -3.49
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of chymotrypsin-like activity of proteasome beta5 subunit in human MDA-MB-468 cells using Suc-Leu-Leu-Val-Tyr-AMC as substrate after 2 hrs by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: Proteasome Macropain subunit MB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CSC(=O)[C@]1([C@@H](O)C(C)C)NC(=O)[C@H](C)[C@@H]1O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL374308
- Preferred name: LACTACYSTIN
- Molecule type: Small molecule
- Molecular weight: 376.43
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 153.03
- LogP: -1.28
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 370; units nM; pChEMBL 6.43

## Query Molecule B
- Canonical SMILES: Cc1ccc(OCC(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL2346860
- Molecule type: Small molecule
- Molecular weight: 379.46
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 68.46
- LogP: 4.17
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity against 6-OHDA-induced cell damage in rat PC12 cells assessed as cell viability at 20 uM after 24 hrs by MTT assay (Rvb = 45.23 +/- 4.37 %)
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: PC-12
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccccc1)N1CCCNC1=O
- Properties:
- ChEMBL ID: CHEMBL4747657
- Molecule type: Unknown
- Molecular weight: 230.27
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 1.64
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.79

## 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: O=C(/C=C/c1ccccc1)N1CCNC1=O
- Properties:
- ChEMBL ID: CHEMBL4797632
- Molecule type: Unknown
- Molecular weight: 216.24
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 1.25
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PubChem BioAssay. A549 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory)
- Assay cell type: A549
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1
- Properties:
- ChEMBL ID: CHEMBL1425020
- Molecule type: Small molecule
- Molecular weight: 498
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 104.37
- LogP: 4.93
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 30100; units nM; pChEMBL 4.52; comment active

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1[N+](=O)[O-])-c1ccc([N+](=O)[O-])cc1C2
- Properties:
- ChEMBL ID: CHEMBL3186303
- Molecule type: Small molecule
- Molecular weight: 286.24
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 95.51
- LogP: 3.08
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 4.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse 11beta-HSD1
- Assay organism: Mus musculus
- Target name: 11-beta-hydroxysteroid dehydrogenase 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
- Properties:
- ChEMBL ID: CHEMBL3664717
- Molecule type: Small molecule
- Molecular weight: 460.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.77
- LogP: 5.01
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.3; units nM; pChEMBL 8.37

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc([C@@](C)(O)C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4297286
- Preferred name: HSD-016
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 514.46
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.85
- LogP: 4.51
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 8.55