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: Induction of outer membrane re-arragenemnts in Escherichia coli D21f2 incubated for 4 mins by NPN uptake assay
- Assay organism: Escherichia coli
- Target name: Cell membrane
- Target type: SUBCELLULAR
- Target organism: Bacteria

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4756679
- Molecule type: Unknown
- Molecular weight: 1675.32
- Heavy atoms: 118
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 21
- TPSA: 594.74
- LogP: 0.7
- Rotatable bonds: 64
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.04

## 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)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4748938
- Molecule type: Unknown
- Molecular weight: 1717.36
- Heavy atoms: 121
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 21
- TPSA: 597.82
- LogP: 0.88
- Rotatable bonds: 65
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: NAD-dependent protein deacetylase
- Target type: SINGLE PROTEIN
- Target organism: Schistosoma mansoni

## Reference Molecule A
- Canonical SMILES: COc1ccc(Oc2ccc(C(C)N(C)c3ncc4c(N)nc(N)nc4n3)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4579496
- Molecule type: Unknown
- Molecular weight: 447.5
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 134.53
- LogP: 3.59
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44700; units nM; pChEMBL 4.35

## Query Molecule B
- Canonical SMILES: COc1cc(OC)cc(Oc2ccc(C(C)N(C)c3ncc4c(N)nc(N)nc4n3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4577629
- Molecule type: Unknown
- Molecular weight: 447.5
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 134.53
- LogP: 3.59
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 4.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human cIAP2 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
- Assay organism: Homo sapiens
- Target name: Baculoviral IAP repeat-containing protein 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
- Properties:
- ChEMBL ID: CHEMBL1774031
- Molecule type: Small molecule
- Molecular weight: 1073.4
- Heavy atoms: 78
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 242.5
- LogP: 5.15
- Rotatable bonds: 25
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.05

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

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

## Query Molecule B
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
- Properties:
- ChEMBL ID: CHEMBL1774160
- Molecule type: Small molecule
- Molecular weight: 1101.46
- Heavy atoms: 80
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 242.5
- LogP: 5.93
- Rotatable bonds: 27
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Excitatory amino acid transporter 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CNC(=O)C(c2cccnc2)N2CCN(C)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5574981
- Molecular weight: 354.45
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.7
- LogP: 1.7
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.86

## 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(C)(C)OC(=O)N1CCN(C(c2cccnc2)c2nnnn2Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5569728
- Molecular weight: 435.53
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 89.27
- LogP: 2.76
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-nonalcoholic fatty liver disease activity in 12 week high fat diet induced C57BL/6J mouse model assessed as downregulation of serum triacylglycerol level at 3 mg/kg via oral gavage administered for 4 weeks
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)[C@H]3\C(=C(O)/C=C/C=C/C)C(=O)[C@@]4(C)[C@@H]1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O
- Properties:
- ChEMBL ID: CHEMBL4466322
- Molecule type: Unknown
- Molecular weight: 496.56
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 133.52
- LogP: 3.25
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.26

## 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: C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)[C@H]3/C(=C(/O)CC/C=C/C)C(=O)[C@@]4(C)[C@@H]1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O
- Properties:
- ChEMBL ID: CHEMBL5403200
- Molecular weight: 498.57
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 133.52
- LogP: 3.48
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human galactosidase at >50 uM after 30 mins by Kinase-GloTM assay
- Assay organism: Homo sapiens
- Target name: Galactokinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CC1=C(SCc2ccc(O)cc2)SC2(CCC(C(=O)O)CC2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2017802
- Molecule type: Small molecule
- Molecular weight: 390.49
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.42
- LogP: 3.19
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.72

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1NC(=O)C(C#N)=C(SCc2ccccc2)S1
- Properties:
- ChEMBL ID: CHEMBL1835581
- Molecule type: Small molecule
- Molecular weight: 276.39
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.89
- LogP: 2.86
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3Hprazosin from adrenergic alpha1 receptor in pig cerebral cortex homogenates by competitive binding assay
- Assay organism: Sus scrofa
- Assay tissue: Cerebral cortex
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL2028019
- Preferred name: CARIPRAZINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 427.42
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.82
- LogP: 4.34
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: O=Cc1cnn2c(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cccc12
- Properties:
- ChEMBL ID: CHEMBL3287400
- Molecule type: Small molecule
- Molecular weight: 447.37
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 50.08
- LogP: 4.43
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI50
- Label type: binary
- Binary semantics: activity
- Assay description: Phytotoxicity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of seed germination after 48 hr
- Assay organism: Lolium multiflorum
- Target name: Lolium multiflorum
- Target type: ORGANISM
- Target organism: Lolium multiflorum

## Reference Molecule A
- Canonical SMILES: CC(=O)c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL401928
- Molecule type: Small molecule
- Molecular weight: 199.05
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 2.65
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.64

## 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 GI50; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL1512620
- Preferred name: PICEIN
- Molecule type: Small molecule
- Molecular weight: 298.29
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 116.45
- LogP: -0.93
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Alpha-1D adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccccc3CNCCc3ccccc3F)c2s1
- Properties:
- ChEMBL ID: CHEMBL1945035
- Molecule type: Small molecule
- Molecular weight: 481.59
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 97.38
- LogP: 3.63
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 199.53; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(Br)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3741079
- Molecule type: Small molecule
- Molecular weight: 504.43
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.86
- LogP: 4.61
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells co-expressing C-terminally modified Galphaqi5 assessed as stimulation of calcium release by Fluo-4 AM dye-based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL3582486
- Molecule type: Protein
- Molecular weight: 767.81
- Heavy atoms: 55
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 234.84
- LogP: 0.88
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 72.44; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3580750
- Molecule type: Protein
- Molecular weight: 795.86
- Heavy atoms: 57
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 234.84
- LogP: 1.5
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 8.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: TBD: TBD
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCc1nc(N)nc(N)c1N1CCN(c2ccc(F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL6001741
- Molecular weight: 316.38
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.3
- LogP: 1.67
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.92; units nM; pChEMBL 8.16; comment 1231174

## Query Molecule B
- Canonical SMILES: CCc1nc(N)nc(N)c1N1CCN(c2ccc(C)cn2)CC1
- Properties:
- ChEMBL ID: CHEMBL5877082
- Molecular weight: 313.41
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 97.19
- LogP: 1.23
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 8.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo inhibition of myeloperoxidase activity in carrageenan-induced Swiss mouse peritonitis model at 1 to 100 mg/kg, ip administered prior to carrageenan challenge for 4hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL1201891
- Preferred name: DEFLAZACORT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 441.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 102.26
- LogP: 2.56
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.68

## 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: COc1cc(/C=C/C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1[O-].[Na+]
- Properties:
- ChEMBL ID: CHEMBL3787446
- Molecule type: Small molecule
- Molecular weight: 348.33
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.82
- LogP: -0.22
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2C9
- Target name: Cytochrome P450 2C9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
- Properties:
- ChEMBL ID: CHEMBL1778481
- Molecule type: Small molecule
- Molecular weight: 564.69
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 113.32
- LogP: 6.53
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7900; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
- Properties:
- ChEMBL ID: CHEMBL1778587
- Molecule type: Small molecule
- Molecular weight: 553.66
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 113.57
- LogP: 6.73
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP); NE means not effective
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCC/C=C\CC1=CCC[C@@H]1NS(=O)(=O)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL279088
- Molecule type: Small molecule
- Molecular weight: 385.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.47
- LogP: 3.53
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.5

## 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 IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)COCCCC[C@H]1[C@H](F)CC[C@@H]1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL283340
- Molecule type: Small molecule
- Molecular weight: 442.34
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.7
- LogP: 3.66
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Macrophage
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: C=C[C@@]1(C)CCC2=C(C(=O)O[C@]23CCCC(C)(C)[C@@H]3C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4463468
- Molecule type: Unknown
- Molecular weight: 496.55
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 162.98
- LogP: 0.1
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.27

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1CCN(c2ccc(/C=C(\C#N)c3ccccc3Br)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2030550
- Molecule type: Small molecule
- Molecular weight: 382.31
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 30.27
- LogP: 4.27
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0