jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of BCRP (unknown origin) expressed in wild type HEK293/pcDNA3.1 cells assessed as increase in intracellular mitoxantrone accumulation at 1 to 2 uM after 2 hrs in presence of mitoxantrone by flow cytometry analysis relative to control
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Broad substrate specificity ATP-binding cassette transporter ABCG2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cccc(COc2c(-c3ccc(OCCCCc4cn(Cc5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1
- Properties:
- ChEMBL ID: CHEMBL4877206
- Molecule type: Unknown
- Molecular weight: 615.69
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 105.68
- LogP: 6.87
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.1

## 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: COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(CN(CCO)Cc5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1
- Properties:
- ChEMBL ID: CHEMBL4860031
- Molecule type: Unknown
- Molecular weight: 748.83
- Heavy atoms: 55
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 12
- TPSA: 147.61
- LogP: 5.52
- Rotatable bonds: 21
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Target name: Casein kinase I isoform gamma-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C2(c3cccc(C)c3)CC2C(=O)Nc2ccncc2)c1
- Properties:
- ChEMBL ID: CHEMBL1999496
- Molecule type: Small molecule
- Molecular weight: 342.44
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.99
- LogP: 4.64
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.75

## 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 Ki; relation >; value 6309.57; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: Cc1ccccc1NC(=O)Nc1ccc(NC(=O)c2csc3ncnc(N)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL1980144
- Molecule type: Small molecule
- Molecular weight: 418.48
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 122.03
- LogP: 4.48
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human placental Cytochrome P450 19A1
- Assay organism: Homo sapiens
- Target name: Aromatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C3CO3)C1CCC2=O
- Properties:
- ChEMBL ID: CHEMBL28806
- Molecule type: Small molecule
- Molecular weight: 314.43
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.67
- LogP: 3.47
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 75; units nM; pChEMBL 7.12

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C[C@H]3CS3)[C@@H]1CCC2=O
- Properties:
- ChEMBL ID: CHEMBL2113272
- Molecule type: Small molecule
- Molecular weight: 344.52
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 34.14
- LogP: 4.57
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length N-terminal 6xHis-tagged recombinant human CK2alpha expressed in fall armyworm Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 90 mins by mobility shift assay
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: Casein kinase II subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCN(C)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3809620
- Molecule type: Small molecule
- Molecular weight: 475.6
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 113.62
- LogP: 3.66
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL3809764
- Molecule type: Small molecule
- Molecular weight: 445.53
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 113.62
- LogP: 2.63
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory concentration against binding of the [3H]glycine to strychnine-insensitive glycine binding sites of rat N-methyl-D-aspartate glutamate receptor
- Assay organism: Rattus norvegicus
- Target name: Glutamate NMDA receptor
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c2cc(Cl)c(Cl)c([N+](=O)[O-])c2[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL289832
- Preferred name: LICOSTINEL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 276.04
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 108.86
- LogP: 1.43
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: O=C(O)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccsc1
- Properties:
- ChEMBL ID: CHEMBL180317
- Molecule type: Small molecule
- Molecular weight: 382.22
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 90.39
- LogP: 4.86
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 8.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mTOR
- Target name: Serine/threonine-protein kinase mTOR
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4C5CCC4COC5)n3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1257716
- Molecule type: Small molecule
- Molecular weight: 512.57
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 128.53
- LogP: 3.26
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.3; units nM; pChEMBL 8.48

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1)Nc1ccnc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1258634
- Molecule type: Small molecule
- Molecular weight: 523
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 117.63
- LogP: 3.44
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 8.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cell cycle arrest in human HeLa cells incubated for 21 hrs by propidium iodide based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCc1c2c(c(C)c3c1C(=O)OC3)Oc1ccccc1O2
- Properties:
- ChEMBL ID: CHEMBL373804
- Molecule type: Small molecule
- Molecular weight: 310.35
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 4.91
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: Cc1c2c(c(CCCCBr)c3c1Oc1ccccc1O3)C(=O)OC2
- Properties:
- ChEMBL ID: CHEMBL4456639
- Molecule type: Unknown
- Molecular weight: 389.25
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 5.28
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: TR-FRET Assay: The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Histidine-tagged BIR2 domain and BIR3 domain of XIAP against a set of 29 peptides synthesized based on sequences reported by Sweeny et al. (Biochemistry, 2006, 45, 14740 14748). The peptides were labeled with the fluorescent tags FITC or TAMRA and Kd values were determined by fluorescence polarization assay. The sequence AVPIAQKSEK was identified as optimal for using in an assay. The peptide sequence was derivatized with biotin to provide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA as the substrate for the TR-FRET assay. Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 20 nM of the peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA, in the presence of 50 mM Tris-Cl, pH 7.5, 100 mM NaCl, 1 mM dithiothreitol (DTT) and 0.1 mg/mL bovine serum albumin (BSA). Following a 45 mM incubation at 37 °C., Europium-Streptavidin and Allophycocyanin conjugated anti-Histidine antibody were added to a final concentration of 1.5 nM and 15 nM, respectively. Time-resolved fluorescence resonance energy transfer (TR-FRET) signals were measured 1 hour later at room temperature. Test compound potency was assessed at 10 serially diluted concentrations.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1CNC(=O)c1ccccc1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3973999
- Molecule type: Small molecule
- Molecular weight: 437.54
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.43
- LogP: 1.52
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 52.98; units nM; pChEMBL 7.28; comment 399461

## Query Molecule B
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1CNc1ccc2ccccc2c1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3957174
- Molecule type: Small molecule
- Molecular weight: 459.59
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.36
- LogP: 3.35
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human MDA-MB-435 cells at 10 uM incubated for 48 hrs by sulforhodamine B assay relative to control
- 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: Cc1c(C(=O)/C=C/c2ccc(N(C)C)cc2)nnn1-c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL4750755
- Molecule type: Unknown
- Molecular weight: 377.4
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 94.16
- LogP: 3.45
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- 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: COc1ccc(/C=C/C(=O)c2nnn(-c3ccc([N+](=O)[O-])cc3)c2C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4789761
- Molecule type: Unknown
- Molecular weight: 394.39
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 109.38
- LogP: 3.4
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against MCF7 cells at up to 10 uM measured after 3 days by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)cc([C@@H]2c3cc(C)ccc3NC(=O)CN2C(=O)c2ccc(Br)s2)c1
- Properties:
- ChEMBL ID: CHEMBL5070897
- Molecule type: Unknown
- Molecular weight: 469.4
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.41
- LogP: 5.62
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- 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: Cc1cc(C)cc([C@H]2c3cc(C)ccc3NC(=O)CN2C(=O)c2ccc(Br)s2)c1
- Properties:
- ChEMBL ID: CHEMBL5075218
- Molecule type: Unknown
- Molecular weight: 469.4
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.41
- LogP: 5.62
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(-c2nc(C(=O)N[C@H](C(=O)NCCCC(=O)NO)C(C)C)cs2)cs1
- Properties:
- ChEMBL ID: CHEMBL3287020
- Molecule type: Small molecule
- Molecular weight: 425.54
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 133.31
- LogP: 1.73
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.27

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1580; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: C/C=C/c1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
- Properties:
- ChEMBL ID: CHEMBL3287266
- Molecule type: Small molecule
- Molecular weight: 366.47
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 104.21
- LogP: 2.71
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Inhibitors of T. brucei phosphofructokinase: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768]
- Assay organism: Trypanosoma brucei TREU927
- Target name: ATP-dependent 6-phosphofructokinase
- Target type: SINGLE PROTEIN
- Target organism: Trypanosoma brucei

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)o1
- Properties:
- ChEMBL ID: CHEMBL222759
- Molecule type: Small molecule
- Molecular weight: 481.6
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.57
- LogP: 5.29
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.25

## 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 Potency; value 30131.3; units nM; comment Active

## Query Molecule B
- Canonical SMILES: O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)OCCO2
- Properties:
- ChEMBL ID: CHEMBL1389983
- Molecule type: Small molecule
- Molecular weight: 303.75
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.56
- LogP: 3.04
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.95

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in mouse assessed as protection against tonic-clonic seizures at 300 mg/kg, ip measured after 0.5 hrs by maximal electroshock seizure test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1CC(Cc2ccccc2)C(=O)N1CN1CCN(C2CCCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL4762031
- Molecule type: Unknown
- Molecular weight: 369.51
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.86
- LogP: 2.51
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1CC(Cc2ccccc2)C(=O)N1CN1CCN(c2ccccc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL4764254
- Molecule type: Unknown
- Molecular weight: 397.91
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.86
- LogP: 3.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at alpha2-adrenergic receptor in prefrontal cortex of human brain assessed as effect on [35S]GTPgammaS binding after 120 mins by liquid scintillation spectrometric analysis
- Assay organism: Homo sapiens
- Assay tissue: Prefrontal cortex
- Target name: Alpha-2A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(N=C2NCCN2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL3289551
- Molecule type: Small molecule
- Molecular weight: 241.72
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 45.65
- LogP: 1.69
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.85

## 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: CN(C)c1ccc(NC(=N)NCCO)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL3289527
- Molecule type: Small molecule
- Molecular weight: 258.75
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 71.38
- LogP: 1.1
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1