jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC25
- Label type: binary
- Binary semantics: activity
- Assay description: Compound was tested for the cardiovascular activity in isolated rat heart. Value represents the concentration producing 25% increase in LV + dP/dtmax; NA indicates not active
- Assay organism: Rattus norvegicus
- Assay tissue: Heart
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1=C(C#N)C(c2ccccc2C(F)(F)F)/C(=C(\O)OC(C)C)C(C[S+]([O-])c2ccccc2)=N1
- Properties:
- ChEMBL ID: CHEMBL306404
- Molecule type: Small molecule
- Molecular weight: 488.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.67
- LogP: 6.04
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- 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 EC25; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1=C(C#N)C(c2ccccc2C(F)(F)F)/C(=C(\O)OCCN2CCCCC2)C(C[S+]([O-])c2ccccc2)=N1
- Properties:
- ChEMBL ID: CHEMBL73497
- Molecule type: Small molecule
- Molecular weight: 557.64
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 91.91
- LogP: 6.12
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Estrogenic activity in luciferase transfected human T47D cells assessed as drug level causing stimulation of cell proliferation equivalent to 100 pM estradiol by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1O)C1c3ccc(O)cc3OCC1O2
- Properties:
- ChEMBL ID: CHEMBL1089392
- Molecule type: Small molecule
- Molecular weight: 286.28
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.15
- LogP: 2.39
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.84

## 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: COc1ccc(C2COc3c(ccc(O)c3O)C2)c(O)c1O
- Properties:
- ChEMBL ID: CHEMBL1089729
- Molecule type: Small molecule
- Molecular weight: 304.3
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 99.38
- LogP: 2.24
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Detoxification of acetaldehyde in aldehyde dehydrogenase inhibitor disuifiram/ethanol-treated rat assessed as reduction of blood acetaldehyde level at 8 mmol/kg, po administered 24 hrs prior to ethanol treatment measured after 1 hr by head space gas chromatographic analysis
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)NC(C(=O)O)C(C)(C)S
- Properties:
- ChEMBL ID: CHEMBL1225
- Preferred name: N-ACETYL PENICILLAMINE
- Molecule type: Small molecule
- Molecular weight: 191.25
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 0.28
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.56

## 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: NC(CCS)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL310604
- Preferred name: HOMOCYSTEINE
- Molecule type: Small molecule
- Molecular weight: 135.19
- Heavy atoms: 8
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 63.32
- LogP: -0.28
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-Ang II from angiotensin II receptor type 2 in pig uterus myometrium
- Assay organism: Sus scrofa
- Assay tissue: Uterus
- Target name: Type-2 angiotensin II receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O)C(=O)Nc1cccc2c1N[C@@H](Cc1ccc(O)cc1)C(=O)N(CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C2
- Properties:
- ChEMBL ID: CHEMBL406907
- Molecule type: Small molecule
- Molecular weight: 1008.1
- Heavy atoms: 73
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 13
- TPSA: 347.68
- LogP: 0.4
- Rotatable bonds: 22
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9.3; units nM; pChEMBL 8.03

## Query Molecule B
- Canonical SMILES: CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL268815
- Molecule type: Protein
- Molecular weight: 1071.25
- Heavy atoms: 77
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 13
- TPSA: 406.18
- LogP: -0.46
- Rotatable bonds: 29
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 9.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: pGI50
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human NCI/ADR-RES cells after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: NCI/ADR-RES
- Target name: NCI/ADR-RES
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc(C(=O)Nc3nccs3)sc(=O)c2c1OC
- Properties:
- ChEMBL ID: CHEMBL3127830
- Molecule type: Small molecule
- Molecular weight: 348.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 77.52
- LogP: 2.99
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.78

## 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 pGI50; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(Nc1nc(-c2ccccc2)cs1)c1cc2ccccc2c(=O)s1
- Properties:
- ChEMBL ID: CHEMBL3127831
- Molecule type: Small molecule
- Molecular weight: 364.45
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.06
- LogP: 4.64
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: TMD8
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4790193
- Molecule type: Unknown
- Molecular weight: 509.57
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 132.11
- LogP: 4.03
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 10600; units nM; pChEMBL 4.97

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4782804
- Molecule type: Unknown
- Molecular weight: 452.47
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 128.87
- LogP: 4.1
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against the growth of drug resistant LCC6-MDR cell line, human breast carcinoma after 74 hr drug exposure
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-435
- Target name: MDA-MB-435
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@@H]3OC(=O)c4cccc(c4)/C=C/COC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@H]4C[C@]3(O)C(C)(C)C1=C4C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL119201
- Molecule type: Small molecule
- Molecular weight: 809.86
- Heavy atoms: 58
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 15
- TPSA: 230.52
- LogP: 2.65
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3500; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@@H]3OC(=O)C[C@@H](C)CC/C=C\CCC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@H]4CC3(O)C(C)(C)C1=C4C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL2111774
- Molecule type: Small molecule
- Molecular weight: 801.93
- Heavy atoms: 57
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 2.86
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Clostridium difficile ATCC 43255 assessed as damage in cell wall at 8 time MIC incubated for 24 hrs by scanning electron microscopy based analysis
- Assay organism: Clostridioides difficile
- Target name: Clostridioides difficile
- Target type: ORGANISM
- Target organism: Clostridioides difficile

## Reference Molecule A
- Canonical SMILES: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL262777
- Preferred name: VANCOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1449.27
- Heavy atoms: 101
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 25
- TPSA: 530.49
- LogP: 0.11
- Rotatable bonds: 13
- Ring count: 12
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.07

## 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: Cc1ncc([N+](=O)[O-])n1CCO
- Properties:
- ChEMBL ID: CHEMBL137
- Preferred name: METRONIDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 171.16
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.19
- LogP: 0.09
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Down regulation of STST3 protein expression in human A549 cells measured at 50 uM by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCC(=O)CCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL1587999
- Molecule type: Small molecule
- Molecular weight: 298.47
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 5.51
- Rotatable bonds: 16
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- 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: CCCCCCCCCCCC(=O)CCCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL5085699
- Molecule type: Unknown
- Molecular weight: 298.47
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 5.51
- Rotatable bonds: 16
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: NA
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo antagonism of guanabenz-induced hypothermia in mice after peroral administration; Inactive
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)C(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL421262
- Molecule type: Small molecule
- Molecular weight: 470.61
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.8
- LogP: 4.88
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.51

## 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 NA; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(NC(=S)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL332855
- Molecule type: Small molecule
- Molecular weight: 439.58
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.83
- LogP: 3.23
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human EKVX cells at 10'-5 M incubated for 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: EKVX
- Target name: EKVX
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)C(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)C(C)C)C(C)(C)[C@H](CC(=O)OC)[C@@]3(C)[C@H]4CC[C@]5(C)C(=CC(=O)O[C@H]5C5=CC(O)OC5=O)[C@@]14O[C@@]23O
- Properties:
- ChEMBL ID: CHEMBL4088041
- Molecule type: Small molecule
- Molecular weight: 688.77
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 181.19
- LogP: 2.89
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.28

## 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: CC[C@H](C)C(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)C(C)C)[C@@]34O[C@]2(O)[C@@](C)([C@@H](CC(=O)OC)C1(C)C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1
- Properties:
- ChEMBL ID: CHEMBL4076917
- Molecule type: Small molecule
- Molecular weight: 656.77
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 147.8
- LogP: 5.06
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse EAC cells
- Assay organism: Mus musculus
- Assay cell type: Ehrlich
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OC)C(=O)C(NCc1ccccc1)=CC3=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL488211
- Molecule type: Small molecule
- Molecular weight: 507.54
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 98.77
- LogP: 4.84
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.51

## 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 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: CCOc1cc(C)cc2c(O)c(-c3c(C)cc4c(O)ccc(O)c4c3OCC)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL244006
- Molecule type: Small molecule
- Molecular weight: 434.49
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 99.38
- LogP: 5.9
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity to the Gamma-aminobutyric acid A receptor complex in absence of GABA in rat cerebellum tissue
- Assay tissue: Cerebellum
- Target name: GABA-A receptor; anion channel
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCc1ccc(C2=NN(P(=O)(OCC)c3ccccc3)CCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL76367
- Molecule type: Small molecule
- Molecular weight: 384.46
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 41.9
- LogP: 5.38
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.57

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1120; units nM; pChEMBL 5.95

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL1256760
- Molecule type: Small molecule
- Molecular weight: 334.5
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 3.57
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CDK1/Cyclin A preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
- Assay organism: Homo sapiens
- Target name: CDK1/Cyclin A
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1cc(N[C@H]2CC[C@H](N)C2)n2ncc(Cl)c2n1
- Properties:
- ChEMBL ID: CHEMBL5440829
- Molecular weight: 293.8
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.24
- LogP: 2.8
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2295; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1C[C@H](Nc2cc(C(C)C)nc3ccnn23)C1
- Properties:
- ChEMBL ID: CHEMBL5425977
- Molecular weight: 287.37
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.32
- LogP: 1.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]- batrachotoxin binding to sodium channel in rat neocortical membrane
- Assay organism: Rattus norvegicus
- Target name: Sodium channel alpha subunits; brain (Types I, II, III)
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1CCCC(C)N1CCCNC(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL327859
- Molecule type: Small molecule
- Molecular weight: 433.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 5.89
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: CC1CCCC(C)N1CCCNC(=O)C(c1ccccc1Cl)c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL92018
- Molecule type: Small molecule
- Molecular weight: 433.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 5.89
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.14