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 apoptosis in human HeLa cells overexpressing Bad3SA at 10 uM after 12 hrs by Hoechst staining
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc(Br)c1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL2011959
- Molecule type: Small molecule
- Molecular weight: 475.3
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.19
- LogP: 6.56
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.31

## 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: O=C(Nc1ccc(Br)cc1)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL2011956
- Molecule type: Small molecule
- Molecular weight: 507.44
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 66.91
- LogP: 7.49
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of heparin (unknown origin) assessed as reversal of heparin reduced FXa protease activity by measuring Z-D-LGR-N(Me)ANBA peptide substrate at 1 uM hydrolysis after 30 mins
- Assay organism: Homo sapiens
- Target name: Heparin
- Target type: OLIGOSACCHARIDE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1c(CNCCCNCCCCNCCCNCc2ccc3ccccc3c2O)ccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5078552
- Molecule type: Unknown
- Molecular weight: 514.71
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 88.58
- LogP: 5.02
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.11

## 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: Oc1ccccc1CNCCCNCCCCNCCCNCc1ccc2c(c1)Cc1ccccc1-2
- Properties:
- ChEMBL ID: CHEMBL5076097
- Molecule type: Unknown
- Molecular weight: 486.7
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 68.35
- LogP: 4.58
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M2 in transfected CHO cells.
- 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)c1c(C)n(CC)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
- Properties:
- ChEMBL ID: CHEMBL107679
- Molecule type: Small molecule
- Molecular weight: 420.51
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 52.93
- LogP: 4.6
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 218.78; units nM; pChEMBL 6.66

## Query Molecule B
- Canonical SMILES: CCCCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(OC)ccc2C1O3
- Properties:
- ChEMBL ID: CHEMBL104210
- Molecule type: Small molecule
- Molecular weight: 448.56
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.79
- LogP: 5.54
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2C9 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2C9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(C)c(CNc2nc(OCCCc3ccc4ccccc4n3)nc(Cl)c2C)s1
- Properties:
- ChEMBL ID: CHEMBL3622898
- Molecule type: Small molecule
- Molecular weight: 454
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 72.82
- LogP: 5.68
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: Cn1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccccn3)nc3ccnn23)cn1
- Properties:
- ChEMBL ID: CHEMBL3695713
- Molecule type: Small molecule
- Molecular weight: 375.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.16
- LogP: 2.65
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Integrin alpha-4/beta-1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1ncc(N(CC)C(=O)c2ccsc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
- Properties:
- ChEMBL ID: CHEMBL2408059
- Molecule type: Small molecule
- Molecular weight: 580.71
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 128.2
- LogP: 4.75
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1789.8; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: CCN(CC)c1ncc(N(CC)C(=O)c2cccc(F)c2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
- Properties:
- ChEMBL ID: CHEMBL2408056
- Molecule type: Small molecule
- Molecular weight: 592.67
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 128.2
- LogP: 4.83
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV-1 harboring integrase Y143R mutant
- Assay organism: Human immunodeficiency virus
- Target name: Human immunodeficiency virus
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus

## Reference Molecule A
- Canonical SMILES: CN1C(=O)c2c3c(c(O)c(=O)n2[C@]12CC[C@H]1C[C@@]12CO)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3
- Properties:
- ChEMBL ID: CHEMBL5269335
- Molecular weight: 487.92
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 103.08
- LogP: 2.08
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: C[C@H](O)N1C(=O)c2c3c(c(O)c(=O)n2[C@]12CC[C@H]1C[C@H]12)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3
- Properties:
- ChEMBL ID: CHEMBL5289058
- Molecular weight: 487.92
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 103.08
- LogP: 2.42
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human Calu-3 cells assessed as reduction in cell virion production at 10 uM incubated for 24 hrs by cell titer glo luminescent assay
- Assay organism: Homo sapiens
- Assay cell type: Calu-3
- Target name: Calu-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Sc1ncccn1)c1ccc2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL5184362
- Molecular weight: 267.31
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.74
- LogP: 2.96
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: O=C(Sc1nc2ccccc2s1)c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5192654
- Molecular weight: 310.4
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.75
- LogP: 4.71
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: toxic
- Assay description: Growth inhibition of human A549 cells at 0.5 mM after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)[O-].CS(=O)(=O)[O-].C[n+]1ccn(CCCCCCCCCCCCCCCCCCCCn2cc[n+](C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL2323430
- Molecule type: Small molecule
- Molecular weight: 634.95
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 132.02
- LogP: 4.98
- Rotatable bonds: 21
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.11

## 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 GI; comment Toxic

## Query Molecule B
- Canonical SMILES: C[n+]1ccn(CCCCCCCCCCCCCCCCCCn2cc[n+](C)c2)c1.[Cl-].[Cl-]
- Properties:
- ChEMBL ID: CHEMBL2323427
- Molecule type: Small molecule
- Molecular weight: 487.6
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 17.62
- LogP: -0.11
- Rotatable bonds: 19
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GLP (unknown origin)
- Assay organism: Homo sapiens
- Target name: Histone-lysine N-methyltransferase EHMT1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1nc(NC2CCN(C(C)C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
- Properties:
- ChEMBL ID: CHEMBL5191615
- Molecular weight: 496.66
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 91.85
- LogP: 3.91
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 140; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL569864
- Molecule type: Small molecule
- Molecular weight: 490.65
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 65.99
- LogP: 3.87
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GST-MDM2/His6-p53 interaction expressed in Escherichia coli after 1 hr by ELISA
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL1682689
- Molecule type: Protein
- Molecular weight: 1518.73
- Heavy atoms: 108
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 19
- TPSA: 577.67
- LogP: -2.37
- Rotatable bonds: 47
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8700; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: CCC(=O)N(CCNC(=O)[C@H](CC(C)C)N(CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)N(CCNC(=O)[C@H](Cc1ccccc1)N(CCNC(=O)[C@H](C)N(CCN)C(=O)CC)C(=O)CC)C(=O)CCO)C(=O)CC)[C@@H](C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1682690
- Molecule type: Small molecule
- Molecular weight: 1117.4
- Heavy atoms: 80
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 323.08
- LogP: 0.96
- Rotatable bonds: 36
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Target name: Mitogen-activated protein kinase kinase kinase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN(c2cc(-c3nn(C)c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL4560589
- Preferred name: MLi-2-NC
- Molecule type: Unknown
- Molecular weight: 393.49
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 65.3
- LogP: 3.58
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- 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 % Control; relation =; value 61; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CN([C@@H]1CCc2c(CC(=O)O)c3cc(S(C)(=O)=O)ccc3n2C1)S(=O)(=O)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL1643772
- Preferred name: CRTH2-negative-control
- Molecule type: Small molecule
- Molecular weight: 494.57
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 113.75
- LogP: 2.45
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in CD-1 mouse assessed as protection against maximal electroshock-induced tonic extension of hind limbs at 300 mg/kg, po after 0.5 hrs
- Assay organism: Mus musculus
- Assay tissue: Hindlimb
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)NCCC1COc2ccccc2O1
- Properties:
- ChEMBL ID: CHEMBL3093001
- Molecule type: Small molecule
- Molecular weight: 258.3
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 90.65
- LogP: 0.01
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.8

## 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: NS(=O)(=O)NCC1CCc2ccccc2O1
- Properties:
- ChEMBL ID: CHEMBL175644
- Molecule type: Small molecule
- Molecular weight: 242.3
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 81.42
- LogP: 0.17
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Hyperexcitability activity in Long-Evens black-hooded rat assessed as behavioral responses to tactile stimulation at 20 mg/kg, po
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCC(C)C(C)c1cc(OCC2CC2)c2c(c1)OC(C)(C)c1ccncc1-2
- Properties:
- ChEMBL ID: CHEMBL3273452
- Molecule type: Small molecule
- Molecular weight: 407.6
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 31.35
- LogP: 7.48
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.4

## 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: CCCCCC(C)C(C)c1cc(OCCCN2CCOCC2)c2c(c1)OC(C)(C)c1ccncc1-2.Cl
- Properties:
- ChEMBL ID: CHEMBL3273454
- Molecule type: Small molecule
- Molecular weight: 517.15
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 43.82
- LogP: 7.22
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.29

## 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 Phosphodiesterase 5
- Assay organism: Cavia porcellus
- Target name: cGMP-specific 3',5'-cyclic phosphodiesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c3c(n1)C(c1ccccc1)=NCC(=O)N3CC2
- Properties:
- ChEMBL ID: CHEMBL113368
- Molecule type: Small molecule
- Molecular weight: 293.33
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 54.79
- LogP: 1.83
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 91000; units nM; pChEMBL 4.04

## Query Molecule B
- Canonical SMILES: COc1cc2c3c(n1)C(c1ccccc1)=NC(NC(=O)c1cccnc1)C(=O)N3CC2
- Properties:
- ChEMBL ID: CHEMBL112996
- Molecule type: Small molecule
- Molecular weight: 413.44
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 96.78
- LogP: 1.98
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine-resistant Plasmodium falciparum
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: COC(=O)C1Cc2c([nH]c3ccccc23)C(c2c[nH]c3ccccc23)N1
- Properties:
- ChEMBL ID: CHEMBL5206265
- Molecular weight: 345.4
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.91
- LogP: 3.43
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13600; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: c1ccc2c(-c3nccc4c3[nH]c3ccccc34)c[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL3309924
- Molecule type: Small molecule
- Molecular weight: 283.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 44.47
- LogP: 4.86
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 4.84