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 HDAC8 (unknown origin) incubated for 30 mins by microplate reader assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCNc1nn2c(=O)c3ccccc3nc2c2ccccc12)NO
- Properties:
- ChEMBL ID: CHEMBL5087773
- Molecule type: Unknown
- Molecular weight: 405.46
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 108.62
- LogP: 3.26
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 131; units nM; pChEMBL 6.88

## Query Molecule B
- Canonical SMILES: Cc1ccc2nc3c4ccccc4c(NCCCCCCCC(=O)NO)nn3c(=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL5092046
- Molecule type: Unknown
- Molecular weight: 433.51
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 108.62
- LogP: 3.96
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity for Alpha-2 adrenergic receptor against clonidine in rat vas deferences
- Assay organism: Rattus norvegicus
- Target name: Adrenergic receptor alpha-2
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(N(C)CCCCCCNC(=O)c3ccco3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL153056
- Molecule type: Small molecule
- Molecular weight: 427.51
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 115.74
- LogP: 3.25
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1122.02; units nM; pChEMBL 5.95

## Query Molecule B
- Canonical SMILES: COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL2
- Preferred name: PRAZOSIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 383.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 106.95
- LogP: 1.78
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-dihydromorphine from mu opioid receptor in rat cerebral cortex by liquid scintillation counting
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebral cortex
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1c2c(=O)[nH]n(CCN3CCN(c4ccccc4F)CC3)c(=O)c2c(C)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1829947
- Molecule type: Small molecule
- Molecular weight: 461.54
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.27
- LogP: 3.06
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 11100; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: COc1cccc(C2(O)CCCCC2CN(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL1237044
- Preferred name: TRAMADOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 263.38
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 2.63
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]paroxetine from human SERT expressed in human HEK293 cells incubated for 30 mins by liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CN1CCN(C(=O)c2ccc(Br)cc2)CC1)N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1
- Properties:
- ChEMBL ID: CHEMBL4795221
- Molecule type: Unknown
- Molecular weight: 570.51
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.89
- LogP: 3.6
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9200; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: O=C(CN1CCN(C(=O)c2ccccc2Br)CC1)N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1
- Properties:
- ChEMBL ID: CHEMBL4777782
- Molecule type: Unknown
- Molecular weight: 570.51
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.89
- LogP: 3.6
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Induction of cytoplasmic lipid accumulation in human HepG2 cells at 10 uM after 4 days by oil red O staining-based light microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(C(=O)/C=C/c2ccc3ccccc3c2)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL2419907
- Molecule type: Small molecule
- Molecular weight: 289.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 63.32
- LogP: 4.02
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## 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=c1cc(-c2c[nH]c3ccccc23)oc2cc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL2419918
- Molecule type: Small molecule
- Molecular weight: 277.28
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.23
- LogP: 3.65
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Ramos cells assessed as cell survival after 72 hrs by clonogenic assay
- Assay organism: Homo sapiens
- Assay cell type: Ramos
- Target name: Ramos
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)SCCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4c3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL2158598
- Molecule type: Small molecule
- Molecular weight: 680.19
- Heavy atoms: 48
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 147.39
- LogP: 7.35
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.05; units nM; pChEMBL 10.33

## Query Molecule B
- Canonical SMILES: CSSCCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(OP(=O)(O)O)c5ccccc65)cc4c3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL2158590
- Molecule type: Small molecule
- Molecular weight: 764.22
- Heavy atoms: 51
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 176.85
- LogP: 7.85
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 8.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Streptococcus faecalis NCIB 775 after 24 hrs by disk diffusion assay
- Assay organism: Enterococcus faecalis
- Target name: Enterococcus faecalis
- Target type: ORGANISM
- Target organism: Enterococcus faecalis

## Reference Molecule A
- Canonical SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL484430
- Molecule type: Small molecule
- Molecular weight: 276.42
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.44
- Rotatable bonds: 12
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC/C=C\C/C=C\C/C=C\CC#CCCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL458467
- Preferred name: DICRANIN
- Molecule type: Small molecule
- Molecular weight: 274.4
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 4.88
- Rotatable bonds: 10
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity towards the 5-hydroxytryptamine 2 receptor at 10 e-6 M
- Target name: Serotonin 2 (5-HT2) receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(C[C@@H](C(=O)NC(C)(C)C)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL38288
- Molecule type: Small molecule
- Molecular weight: 395.55
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 3.52
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1393; units nM; pChEMBL 5.86

## Query Molecule B
- Canonical SMILES: O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL49
- Preferred name: BUSPIRONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 385.51
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.64
- LogP: 2.09
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human carbonic anhydrase 9 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
- 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 25.2; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(CCN2C(=O)CCC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1905680
- Molecule type: Small molecule
- Molecular weight: 282.32
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 97.54
- LogP: 0.03
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SP49 cells after 72 hrs by CellTiter Glo assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21
- Properties:
- ChEMBL ID: CHEMBL494089
- Preferred name: GSK-690693
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 425.49
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 137.14
- LogP: 1.58
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4800; units nM; pChEMBL 5.32

## Query Molecule B
- Canonical SMILES: O=C(N1CCN(c2ncnc3[nH]cc(Cl)c23)CC1)C1(c2ccc(Br)cc2)CCNCC1
- Properties:
- ChEMBL ID: CHEMBL4202879
- Molecule type: Small molecule
- Molecular weight: 503.83
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.15
- LogP: 3.34
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human N-terminal Strep-tagged IDH1 R132H mutant expressed in Escherichia coli BL21(DE3) using alphaKG as substrate preincubated for 30 mins in presence of NADPH followed by substrate addition by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Target name: Isocitrate dehydrogenase [NADP] cytoplasmic
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Cc2ccccc2)n(O)c(=O)c1
- Properties:
- ChEMBL ID: CHEMBL2386126
- Molecule type: Small molecule
- Molecular weight: 215.25
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.23
- LogP: 1.98
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: CC(C)(C)CC(C)(C)c1cc(Cn2ccnc2)c(O)c(Cn2ccnc2)c1
- Properties:
- ChEMBL ID: CHEMBL4208002
- Molecule type: Small molecule
- Molecular weight: 366.51
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.87
- LogP: 4.6
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of ABCG1 gene expression in golden Syrian hamster duodenum at 3 mg/kg administered with chow diet for 7 days measured after 2 hrs of final dose by real time PCR
- Assay organism: Mesocricetus auratus
- Target name: Syrian golden hamster
- Target type: ORGANISM
- Target organism: Mesocricetus auratus

## Reference Molecule A
- Canonical SMILES: O=C(O)Cc1ccc(COc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL214719
- Molecule type: Small molecule
- Molecular weight: 527.54
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.42
- LogP: 7.72
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.22

## 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: Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2F)cc1
- Properties:
- ChEMBL ID: CHEMBL457977
- Molecule type: Small molecule
- Molecular weight: 388.34
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 6.05
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Target name: Brain
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)NCC(O)c1ccc(O)c(NS(C)(=O)=O)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL2107618
- Preferred name: SOTERENOL HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 324.83
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 98.66
- LogP: 1.22
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.59

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)CN(CCCN1CCc3c(OCC[18F])cccc3C1=O)CC2
- Properties:
- ChEMBL ID: CHEMBL2437388
- Molecule type: Small molecule
- Molecular weight: 441.53
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.24
- LogP: 3.5
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TNF-alpha/IFN-gamma/IL-1beta-induced human CXCL10 (972 bp) promoter activity expressed in human DLD1 cells after 24 hrs by IRSE-driven luciferase reporter assay
- Assay organism: Homo sapiens
- Assay cell type: DLD-1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCC(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)[C@H](O)CCC(C)(C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL3261196
- Molecule type: Small molecule
- Molecular weight: 380.48
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 2.51
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 49000; units nM; pChEMBL 4.31

## Query Molecule B
- Canonical SMILES: CCCCCC(=O)O[C@@H]1C=C2COC(=O)C2(O)[C@@]2(C)CCCC(C)(C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL3261195
- Molecule type: Small molecule
- Molecular weight: 364.48
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 3.54
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Nuclear receptor subfamily 1 group I member 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C(=N\OCc1ccccc1)/c1c(-c2ccc3ccccc3c2)nc2occn12
- Properties:
- ChEMBL ID: CHEMBL4576432
- Molecule type: Unknown
- Molecular weight: 367.41
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.03
- LogP: 5.3
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 840; units nM; pChEMBL 6.08

## Query Molecule B
- Canonical SMILES: Clc1ccc(CO/N=C/c2c(-c3ccc4ccccc4c3)nc3sccn23)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4454940
- Molecule type: Unknown
- Molecular weight: 452.37
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.89
- LogP: 7.07
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.42