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: Cytotoxicity against human PXF 1118L cells after 4 days by propidium iodide staining-based fluorometric analysis
- Assay organism: Homo sapiens
- Assay cell type: PXF 1118L
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]c(C(=O)c3cc4c(Nc5ccc(F)c(Cl)c5)ncnc4s3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL1928312
- Molecule type: Small molecule
- Molecular weight: 452.9
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 79.9
- LogP: 5.95
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 62900; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
- Properties:
- ChEMBL ID: CHEMBL554
- Preferred name: LAPATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 581.07
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.35
- LogP: 6.14
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]WAY100635 from human 5HT1A receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCOCC5)c4)CC3)cccc2n1
- Properties:
- ChEMBL ID: CHEMBL457765
- Molecule type: Small molecule
- Molecular weight: 445.61
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 37.83
- LogP: 4.71
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5.01; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(OCCN3CCC(Cc4cccc(N5C[C@@H](C)O[C@@H](C)C5)c4)CC3)cccc2n1
- Properties:
- ChEMBL ID: CHEMBL513955
- Molecule type: Small molecule
- Molecular weight: 473.66
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 37.83
- LogP: 5.49
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 8.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1cccc([C@@]23CCC[C@@H]([C@H]2O)N(CCc2ccccc2)CC3)c1
- Properties:
- ChEMBL ID: CHEMBL243092
- Molecule type: Small molecule
- Molecular weight: 337.46
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 3.49
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 720; units nM; pChEMBL 6.14

## Query Molecule B
- Canonical SMILES: O=C1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2113282
- Molecule type: Small molecule
- Molecular weight: 335.45
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 3.7
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mTOR (unknown origin)
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase mTOR
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL592445
- Preferred name: GEDATOLISIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 615.74
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 128.29
- LogP: 3.02
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.6; units nM; pChEMBL 8.8

## Query Molecule B
- Canonical SMILES: Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
- Properties:
- ChEMBL ID: CHEMBL1879463
- Preferred name: DACTOLISIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 469.55
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 76.5
- LogP: 5.89
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 by stopped flow CO2 hydration assay
- Assay organism: Mycobacterium tuberculosis
- Target name: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C
- Properties:
- ChEMBL ID: CHEMBL19
- Preferred name: METHAZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 236.28
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 107.41
- LogP: -1.42
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 562; units nM; pChEMBL 6.25

## Query Molecule B
- Canonical SMILES: Nc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL16909
- Molecule type: Small molecule
- Molecular weight: 276.32
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 110.9
- LogP: 2.33
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimutagenic activity in Salmonella Typhimurium TA98 assessed as inhibition of 2-aminoanthracene-induced mutation at 75 ug/plate after 48 to 72 hrs by Ames assay in presence of liver S-9 fraction
- 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: CC1(C)[C@@H](Br)CC[C@]2(C)Oc3cc(Br)c(O)cc3C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL485051
- Molecule type: Small molecule
- Molecular weight: 404.14
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 5.05
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.61

## 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: CC1(C)[C@@H](Br)CC[C@@]2(C)Oc3cc(Br)c(O)cc3C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL485050
- Preferred name: CYMOBARBATOL
- Molecule type: Small molecule
- Molecular weight: 404.14
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 5.05
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method
- Assay organism: Mus musculus
- Target name: Protein smoothened
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)O1
- Properties:
- ChEMBL ID: CHEMBL4462158
- Molecule type: Unknown
- Molecular weight: 544.44
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 77.31
- LogP: 5.9
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 310; units nM; pChEMBL 6.51

## Query Molecule B
- Canonical SMILES: C[C@@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(N)cc4)CC3)cc2)O1
- Properties:
- ChEMBL ID: CHEMBL4471156
- Molecule type: Unknown
- Molecular weight: 514.45
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 60.19
- LogP: 5.57
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Substrate activity at recombinant human NQO1 assessed as ROS generation by measuring umol of cytochrome c utilized per umol of enzyme at 10 uM co-incubated with DIC measured at 2 secs interval for 5 mins in presence of NADPH
- Assay organism: Homo sapiens
- Target name: NAD(P)H dehydrogenase [quinone] 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2-c2nc3nonc3nc21
- Properties:
- ChEMBL ID: CHEMBL3589013
- Molecule type: Small molecule
- Molecular weight: 224.18
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 81.77
- LogP: 1.22
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.45

## 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: N#Cc1nc2c(nc1C#N)-c1cc(F)c(F)cc1C2=O
- Properties:
- ChEMBL ID: CHEMBL4573425
- Molecule type: Unknown
- Molecular weight: 268.18
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 90.43
- LogP: 1.71
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HUVEC cells
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc3c(Nc4ccc(NC(=O)c5cccc(Cl)c5)cc4)nc(C)nc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL5267839
- Molecular weight: 485.93
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.17
- LogP: 6.25
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1280; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: Cc1nc(Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c2nc(-c3ccc(Cl)cc3)oc2n1
- Properties:
- ChEMBL ID: CHEMBL5272273
- Molecular weight: 490.35
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.94
- LogP: 6.9
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to alpha4beta1 integrin expressed human CCRF-CEM cells at 100 uM after 24 hrs by alexa-conjugated streptavidin-based microscopy
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: Integrin alpha-4/beta-1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)NCCCCCCCCCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
- Properties:
- ChEMBL ID: CHEMBL1934744
- Molecule type: Small molecule
- Molecular weight: 707
- Heavy atoms: 50
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 140.46
- LogP: 7.35
- Rotatable bonds: 22
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.06

## 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: Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)NCCCCCCCCCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1934639
- Molecule type: Small molecule
- Molecular weight: 928.21
- Heavy atoms: 66
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 216.09
- LogP: 8.38
- Rotatable bonds: 29
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 subtypeD QA013.7I.ENV.H1
- 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: Cc1cc(-c2ccc(C(F)(F)F)cn2)[nH]c1C(=O)N[C@H](CN)c1nc(CO)cs1
- Properties:
- ChEMBL ID: CHEMBL4459495
- Molecule type: Unknown
- Molecular weight: 425.44
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 116.92
- LogP: 2.78
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 550; units nM; pChEMBL 6.26

## Query Molecule B
- Canonical SMILES: NC[C@@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)[nH]1)c1ncc(CO)s1
- Properties:
- ChEMBL ID: CHEMBL4547005
- Molecule type: Unknown
- Molecular weight: 410.42
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 3.08
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of gamma-secretase in human IMR32 cell membrane using APP as substrate after 2 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: IMR-32
- Target name: Gamma-secretase
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(c1cccc(C(F)(F)F)n1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1c(F)ccc(F)c12
- Properties:
- ChEMBL ID: CHEMBL2396964
- Molecule type: Small molecule
- Molecular weight: 442.37
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 78.95
- LogP: 3.49
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.3; units nM; pChEMBL 9.52

## Query Molecule B
- Canonical SMILES: O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
- Properties:
- ChEMBL ID: CHEMBL2396778
- Molecule type: Small molecule
- Molecular weight: 455.41
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.06
- LogP: 5.03
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 9.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-hepatic fibrosis activity in human LX2 cells assessed as inhibition of TGFbeta1-induced TIMP-1 protein expression at 1 uM incubated for 24 hrs by western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: LX-2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc(Cl)c(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5268391
- Molecular weight: 523.75
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.27
- LogP: 6.72
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.36

## 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: O=C(Nc1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cc(Cl)c(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5281786
- Molecular weight: 500.75
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 118.41
- LogP: 5.61
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Salmonella typhimurium MTCC 1251 after 24 hrs
- 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: CN1C[C@](C#N)(C(=O)c2c[nH]c3ccccc23)[C@]2(C(=O)Nc3ccccc32)C12C(=O)c1cccc3cccc2c13
- Properties:
- ChEMBL ID: CHEMBL2335057
- Molecule type: Small molecule
- Molecular weight: 522.56
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 106.06
- LogP: 4.94
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.32

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1C[C@](C#N)(C(=O)c2c[nH]c3ccccc23)[C@]2(C(=O)Nc3ccccc32)[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL2335430
- Molecule type: Small molecule
- Molecular weight: 577.64
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.3
- LogP: 5.14
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of AhR (unknown origin) at 1 to 10 uM
- Assay organism: Homo sapiens
- Target name: Aryl hydrocarbon receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL960
- Preferred name: LEFLUNOMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 270.21
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.13
- LogP: 3.25
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.91

## 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: CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4ccccc4C)c(=O)c3cc2F)c1=O
- Properties:
- ChEMBL ID: CHEMBL4751399
- Molecule type: Unknown
- Molecular weight: 436.49
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 82.05
- LogP: 3.42
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0