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: Antioxidant activity assessed as DPPH radical scavenging activity at 0.05 mM after 20 mins
- Target name: Radical scavenging activity
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(C)CCCNC(=O)NOCc2ccccc2)c2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL559308
- Molecule type: Small molecule
- Molecular weight: 408.5
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 84.51
- LogP: 4.26
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.34

## 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: COc1cc(NC(C)CCCNC(=O)NCCCCCO)c2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL561271
- Molecule type: Small molecule
- Molecular weight: 388.51
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 95.51
- LogP: 3.29
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PGES-1 in human whole blood assessed as LPS-induced PGE2 formation incubated for 15 mins prior to LPS addition measured after 24 hrs by EIA
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: Prostaglandin E synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CNc2c(C)cccc2C)n1C
- Properties:
- ChEMBL ID: CHEMBL2336516
- Molecule type: Small molecule
- Molecular weight: 440.53
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 114.98
- LogP: 3.99
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: Clc1ccc(/C=C/c2cc(-c3ccc(-c4ccccc4)cc3)nc3ccc4ccccc4c23)cc1
- Properties:
- ChEMBL ID: CHEMBL2336521
- Molecule type: Small molecule
- Molecular weight: 468
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 12.89
- LogP: 9.55
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of acetylcholinesterase activity
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CCN(CCc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL343237
- Molecule type: Small molecule
- Molecular weight: 203.33
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 2.96
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: Cc1ccccc1CN1CCC(C)CC1
- Properties:
- ChEMBL ID: CHEMBL158174
- Molecule type: Small molecule
- Molecular weight: 203.33
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 3.23
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration required against herpes simplex virus type-1 (HSV-1) expressed in BSC-1 cells was determined by ELISA assay
- Assay organism: Cercopithecidae
- Assay cell type: BSC-1
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: [N-]=[N+]=NC[C@H]1OC(n2c(Cl)c(C=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL611101
- Molecule type: Small molecule
- Molecular weight: 405.63
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 120.45
- LogP: 3.34
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL182
- Preferred name: GANCICLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 255.23
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 139.28
- LogP: -1.97
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Prostaglandin E2 receptor EP4 subtype
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)c1cc(Cl)cc2c1N(Cc1ccc(C(F)(F)F)cc1)CC2)c1ccc(C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL1645153
- Molecule type: Small molecule
- Molecular weight: 502.92
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 69.64
- LogP: 6.11
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.2; units nM; pChEMBL 8.66

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(Cl)cc1)CC2)c1ccc(C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL1645135
- Molecule type: Small molecule
- Molecular weight: 434.92
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 69.64
- LogP: 5.09
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 9.04
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c([C@@H]2CCCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)nc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL366311
- Molecule type: Small molecule
- Molecular weight: 404.51
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.24
- LogP: 3.71
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 153; units nM; pChEMBL 6.82
- type EC50; relation =; value 142; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc(C(c2cccc(O)c2)N2CCN(Cc3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL143592
- Molecule type: Small molecule
- Molecular weight: 414.59
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 26.71
- LogP: 5.6
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rabbit recombinant GSK3-beta
- Assay organism: Oryctolagus cuniculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CNc1nc(=O)n(C)s1
- Properties:
- ChEMBL ID: CHEMBL407549
- Molecule type: Small molecule
- Molecular weight: 145.19
- Heavy atoms: 9
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.92
- LogP: -0.12
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18000; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: Cn1sc(N)nc1=O
- Properties:
- ChEMBL ID: CHEMBL262077
- Molecule type: Small molecule
- Molecular weight: 131.16
- Heavy atoms: 8
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.91
- LogP: -0.58
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: GI50
- Label type: binary
- Binary semantics: activity
- Target name: SF-539
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c3c1c(=O)c1ccccc1n3C)C=CC(C)(C)O2
- Properties:
- ChEMBL ID: CHEMBL285852
- Preferred name: ACRONINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 321.38
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.46
- LogP: 3.88
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- 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; value 37844.26; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc(O)c3ccc(F)cc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL14628
- Molecule type: Small molecule
- Molecular weight: 269.27
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.35
- LogP: 3.76
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant c-Src (unknown origin)
- Assay organism: Homo sapiens
- Target name: Proto-oncogene tyrosine-protein kinase Src
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\OCC(O)CO)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4065365
- Molecule type: Small molecule
- Molecular weight: 381.39
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 112.41
- LogP: 1.56
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10.7; units nM; pChEMBL 7.97

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCC(O)CO
- Properties:
- ChEMBL ID: CHEMBL1276317
- Molecule type: Small molecule
- Molecular weight: 351.36
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 103.18
- LogP: 1.55
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 6.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MurE (unknown origin)
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2ccco2)cc(C)c1/C=C/c1cncc(-c2nn[nH]n2)c1
- Properties:
- ChEMBL ID: CHEMBL373576
- Molecule type: Small molecule
- Molecular weight: 343.39
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.49
- LogP: 4.31
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 79000; units nM; pChEMBL 4.1

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2ccco2)cc(C)c1/C=C/c1cc(-c2nnn[nH]2)ccn1
- Properties:
- ChEMBL ID: CHEMBL4869060
- Molecule type: Unknown
- Molecular weight: 343.39
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.49
- LogP: 4.31
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human SUCLA2 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Succinate--CoA ligase [ADP-forming] subunit beta, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2392.84; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at Chilo suppressalis (rice stem borer) tyramine receptor TyR1 expressed in HEK293 cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 20 min
- Assay organism: Chilo suppressalis
- Assay cell type: HEK293
- Target name: TyR1
- Target type: SINGLE PROTEIN
- Target organism: Chilo suppressalis

## Reference Molecule A
- Canonical SMILES: Cl.NCC(O)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL1367565
- Preferred name: OCTOPAMINE HYDROCHLORIDE
- Molecule type: Small molecule
- Molecular weight: 189.64
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 0.81
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 978; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: Cl.NCCc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL1255790
- Preferred name: TYRAMINE HYDROCHLORIDE
- Molecule type: Small molecule
- Molecular weight: 173.64
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 46.25
- LogP: 1.32
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.43
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Moraxella catarrhalis
- Target type: ORGANISM
- Target organism: Moraxella catarrhalis

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C2C(C)C(=O)C(C)C(c3ccc(C)cc3)N2C(=O)Cn2cnc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL513237
- Molecule type: Small molecule
- Molecular weight: 465.6
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 55.2
- LogP: 5.82
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.38

## 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: COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
- Properties:
- ChEMBL ID: CHEMBL32
- Preferred name: MOXIFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 401.44
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.8
- LogP: 2.37
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.82

## 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: Binding affinity for human cloned 5-hydroxytryptamine 3 receptor
- Target name: Serotonin 3 (5-HT3) receptor
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN2c3ccccc3Cc3ccccc3C2C1
- Properties:
- ChEMBL ID: CHEMBL6437
- Preferred name: MIANSERIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.37
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 3.08
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1412.54; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: CN(C)CC1CC2c3ccccc3Cc3ccccc3N2O1
- Properties:
- ChEMBL ID: CHEMBL83658
- Molecule type: Small molecule
- Molecular weight: 294.4
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.71
- LogP: 3.4
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CK2 (unknown origin) using RRRDDDSDDD-EDANS as substrate measured after 15 mins by capillary electrophoresis
- Assay organism: Homo sapiens
- Target name: Casein kinase 2
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2cc(COc3ccc4c(c3C(C)C)CC[C@H]3C(C)(C)CCC[C@]43C)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5564146
- Molecular weight: 473.66
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.17
- LogP: 7.01
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4100; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: CC(C)c1c(OCc2cn(-c3cccc([N+](=O)[O-])c3)nn2)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C
- Properties:
- ChEMBL ID: CHEMBL5591914
- Molecular weight: 488.63
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 83.08
- LogP: 6.91
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Feline caronavirus infected in human CRFK cells assessed as inhibition of virus-induced cytopathic effect after 3 days by MTS assay
- Assay organism: Feline coronavirus
- Assay cell type: CRFK
- Target name: Feline coronavirus
- Target type: ORGANISM
- Target organism: Feline coronavirus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C(=O)N/N=C/c2ccccc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1170987
- Molecule type: Small molecule
- Molecular weight: 272.74
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.46
- LogP: 3.41
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.68

## 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: COc1cc(OC)cc(C(=O)N/N=C/c2ccccc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1169786
- Molecule type: Small molecule
- Molecular weight: 318.76
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.92
- LogP: 3.12
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0