jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against methicillin-susceptible Staphylococcus aureus clinical isolates assessed as resistant isolates by CLSI method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL126
- Preferred name: LINEZOLID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 337.35
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.11
- LogP: 1.12
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.89

## 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: CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL4744444
- Molecule type: Unknown
- Molecular weight: 1620.69
- Heavy atoms: 115
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 24
- TPSA: 702.02
- LogP: -5.62
- Rotatable bonds: 35
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on Bcl-x protein expression in human A549 cells at 20 uM after 72 hrs by densitometric analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)COC1OC(=O)C(Cl)=C1Cl
- Properties:
- ChEMBL ID: CHEMBL4241170
- Molecule type: Small molecule
- Molecular weight: 239.1
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 2.62
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.69

## 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: O=C1OC(O)C(Cl)=C1Cl
- Properties:
- ChEMBL ID: CHEMBL1173058
- Preferred name: MUCOCHLORIC ACID
- Molecule type: Small molecule
- Molecular weight: 168.96
- Heavy atoms: 9
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 0.55
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Reversal of vinorelbine resistance in human OVCAR-8 cells assessed as reduction in cell viability incubated for 72 hrs in presence of vinorelbine (Rvb = 16.2+/-4.7 nM)
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-8
- Target name: OVCAR-8
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H]1NC(=O)/C(c2ccccc2)=C\C=C(\c2ccccc2)CNC(=O)CCCCCCCCCCCNC1=O
- Properties:
- ChEMBL ID: CHEMBL5437817
- Molecular weight: 557.78
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 87.3
- LogP: 6.44
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.8; units nM; pChEMBL 8.17

## Query Molecule B
- Canonical SMILES: O=C1CCCCCCCCCCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)/C(c2cccc3ccccc23)=C\C=C(\c2ccccc2)CN1
- Properties:
- ChEMBL ID: CHEMBL5399206
- Molecular weight: 655.88
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 87.3
- LogP: 8.18
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 8.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: TDI
- Label type: binary
- Binary semantics: activity
- Assay description: Time dependent inhibition of electric eel AChE
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(OCC)Oc1c(C(CC(C)=O)c2ccccc2)c(=O)oc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4635250
- Molecule type: Unknown
- Molecular weight: 444.42
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 92.04
- LogP: 5.46
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.3

## 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 TDI; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCOP(=O)(OCCCC)Oc1c(C(CC(C)=O)c2ccccc2)c(=O)oc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4633026
- Molecule type: Unknown
- Molecular weight: 500.53
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 92.04
- LogP: 7.02
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human UCH14 cells measured after 72 hrs by alamar blue assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C#Cc1cccc(Nc2ccnc3cc(OC)c(OC)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL1092250
- Molecule type: Small molecule
- Molecular weight: 304.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 43.38
- LogP: 3.98
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.74

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: COc1cc2nccc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL311959
- Molecule type: Small molecule
- Molecular weight: 370.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 71.07
- LogP: 4.02
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Pseudomonas aeruginosa ATCC 15499 after 24 hrs by broth micro serial dilution method
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL446
- Preferred name: SULFAMETHAZINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 278.34
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.97
- LogP: 1.48
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.83

## 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: Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL443
- Preferred name: SULFAMETHOXAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 253.28
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.22
- LogP: 1.37
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]SCH23390 from D1 receptor in pig striatal membrane
- Assay organism: Sus scrofa
- Assay tissue: Striatum
- Target name: D(1A) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL485227
- Molecule type: Small molecule
- Molecular weight: 392.59
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 5.91
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4600; units nM; pChEMBL 5.34

## Query Molecule B
- Canonical SMILES: CCCN(CCCCn1cc(-c2ccc(-c3ccccc3)cc2)nn1)C1CC=C(C#C[Si](C)(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL485384
- Molecule type: Small molecule
- Molecular weight: 510.8
- Heavy atoms: 37
- Hydrogen bond acceptors: 3
- TPSA: 33.95
- LogP: 7.46
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Protein-tyrosine kinase 2-beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc(O)nc(SCC(=O)N2CCCN(CC(=O)Nc3ccccc3C(C)(C)C)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL586056
- Molecule type: Small molecule
- Molecular weight: 513.71
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 98.66
- LogP: 4.04
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.44

## 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: Cc1ccc(C(=O)NCCCn2ccnc2)c(C2CCN(C(=O)/C=C/c3cccc(O)c3)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL570900
- Molecule type: Small molecule
- Molecular weight: 473.58
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.35
- LogP: 3.53
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus subtilis 168 assessed as growth inhibition at 200 uM measured every 10 mins for 16 hrs by FLUOstar Optima plate reader analysis relative to control
- Assay organism: Bacillus subtilis
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1ccco1)c1ccc[nH]1
- Properties:
- ChEMBL ID: CHEMBL3758535
- Molecule type: Small molecule
- Molecular weight: 203.2
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.39
- LogP: 1.37
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c2c(-c3ccc(Br)cc3)c[nH]c2c1C(=O)N/N=C/c1ccco1
- Properties:
- ChEMBL ID: CHEMBL3759223
- Molecule type: Small molecule
- Molecular weight: 468.31
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.85
- LogP: 4.97
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards cloned rat 5-hydroxytryptamine 7 receptor was determined using [3H]5-HT as radioligand
- Target name: 5-hydroxytryptamine receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C#N)c1-c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
- Properties:
- ChEMBL ID: CHEMBL28056
- Molecule type: Small molecule
- Molecular weight: 350.47
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.03
- LogP: 5.29
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3.98; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: COc1cccc(OC)c1-c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
- Properties:
- ChEMBL ID: CHEMBL283065
- Molecule type: Small molecule
- Molecular weight: 371.48
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 21.7
- LogP: 5.12
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CA XII assessed as inhibition constant by stopped-flow CO2 hydrase assay method
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(N)(=O)=O)cc3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL5563930
- Molecular weight: 384.42
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 124.15
- LogP: 1.44
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 90.8; units nM; pChEMBL 7.04

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccccc3O)n[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL5565989
- Molecular weight: 386.43
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 138.17
- LogP: 1.4
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human JeKo-1 cells assessed as inhibition of cell growth measured after 3 days by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: JeKo-1
- Target name: JeKo-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CCC(N2C(=O)c3cc(F)c(N4CCC(CCN5CCC(CC(=O)N[C@H]6CC[C@@H](Nc7ncnc8[nH]cc(C(=O)c9ccc(Oc%10ccccc%10)cc9Cl)c78)CC6)CC5)CC4)cc3C2=O)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5413602
- Molecular weight: 972.52
- Heavy atoms: 70
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 199.03
- LogP: 7.42
- Rotatable bonds: 14
- Ring count: 10
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 116.5; units nM; pChEMBL 6.93

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12
- Properties:
- ChEMBL ID: CHEMBL4756476
- Preferred name: NEMTABRUTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 478.94
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 109.36
- LogP: 4.59
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at New Zealand rabbit endothelin A/B2 receptor assessed as dilation of endothelin-1 induced basilary artery contraction measured after 20 mins
- Assay organism: Oryctolagus cuniculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C/C(=C\CCC(C)O)CCC/C(C)=C/C(=O)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL4079386
- Molecule type: Small molecule
- Molecular weight: 280.45
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 4.83
- Rotatable bonds: 10
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.46

## 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: CC(=O)CC/C=C(\C)CCC/C(C)=C/C(=O)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL482382
- Molecule type: Small molecule
- Molecular weight: 278.44
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 5.03
- Rotatable bonds: 10
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-inflammatory activity in LPS-induced C57BL/6 mouse model of acute lung injury assessed as reduction in TNFalpha mRNA level at 25 mg/kg, ip pretreated for 1 hr followed LPS challenge after 24 hrs by qRT-PCR method
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- 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: Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1
- Properties:
- ChEMBL ID: CHEMBL3970532
- Molecule type: Small molecule
- Molecular weight: 339.44
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 84.22
- LogP: 3.51
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human muscarinic acetylcholine M2 receptor expressed in CHO cells coexpressed with Gqi5 assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Muscarinic acetylcholine receptor M2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]2CCN(Cc3ccc(O)cc3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL502000
- Molecule type: Small molecule
- Molecular weight: 546.62
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 140.23
- LogP: 3.4
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1584.89; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(O)cc3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL505452
- Molecule type: Small molecule
- Molecular weight: 546.62
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 140.23
- LogP: 3.4
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.8