jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity for relative cell viability compared to untreated control in BM2 cells by MTT assay
- Assay organism: Gallus gallus
- Assay cell type: BM2
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCC1=C(C)C2=N/C1=C\c1[nH]c(c(CCC(=O)N(C)CC(O)C(O)C(O)C(O)CO)c1C)/C=c1\[nH]/c(c(CC)c1CC)=C\c1[nH]c(c(C)c1CCC(=O)N(C)CC(O)C(O)C(O)C(O)CO)/C=C1\N=C(C2)C(C)=C1CC
- Properties:
- ChEMBL ID: CHEMBL407898
- Molecule type: Small molecule
- Molecular weight: 1056.31
- Heavy atoms: 76
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 14
- TPSA: 315.01
- LogP: 1.17
- Rotatable bonds: 22
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.07

## 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: Cl.Cl.Cl.Cl.O=C(NCC1CCN2CCC(CO)N=C2N1)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCC5CCN6CCC(CO)N=C6N5)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)NCC5CCN6CCC(CO)N=C6N5)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)NCC5CCN6CCC(CO)N=C6N5)cc4)c4nc2C=C4)C=C3)cc1
- Properties:
- ChEMBL ID: CHEMBL410693
- Molecule type: Small molecule
- Molecular weight: 1657.65
- Heavy atoms: 116
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 22
- TPSA: 365.2
- LogP: 7.07
- Rotatable bonds: 20
- Ring count: 17
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Caco-2 cells assessed as reduction in cell viability measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Caco-2
- Target name: Caco-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C1=CC2=C(C[C@@]34CCCC(C)(C)[C@@H]3C[C@@H]2O4)C(=O)C1=O
- Properties:
- ChEMBL ID: CHEMBL4877626
- Molecule type: Unknown
- Molecular weight: 314.43
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 3.77
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3860; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: CC(=O)Oc1c(C(C)C)cc2c(c1OC(C)=O)CC1=CCCC(C)(C)[C@@H]1CC2
- Properties:
- ChEMBL ID: CHEMBL4860622
- Molecule type: Unknown
- Molecular weight: 384.52
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 5.51
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLaS3 cells after 2 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa S3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COC1=C(Br)[C@H](O)[C@](O)(CC#N)C=C1Br
- Properties:
- ChEMBL ID: CHEMBL462153
- Molecule type: Small molecule
- Molecular weight: 338.98
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 73.48
- LogP: 1.54
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18800; units nM; pChEMBL 4.73

## Query Molecule B
- Canonical SMILES: NC(=O)CC1(O)C=C(Br)C(=O)C(Br)=C1
- Properties:
- ChEMBL ID: CHEMBL458693
- Preferred name: VERONGIAQUINOL
- Molecule type: Small molecule
- Molecular weight: 324.96
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 80.39
- LogP: 0.73
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NCI-H2052 cells measured after 8 days
- Assay organism: Homo sapiens
- Assay cell type: NCI-H2052
- Target name: NCI-H2052
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5270178
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.33
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Tested for 50% inhibition of Angiotensin converting enzyme(ACE) obtained from rabbit lung (in vitro); Not active
- Assay organism: Oryctolagus cuniculus
- Target name: Angiotensin-converting enzyme
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: Cc1c(-c2cccnc2)n(CCCCC(=O)O)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL415946
- Molecule type: Small molecule
- Molecular weight: 308.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: 4.27
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.69

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CCOP(=O)(O)CCCCn1c(-c2cccnc2)c(C)c2ccccc21.Cl
- Properties:
- ChEMBL ID: CHEMBL544493
- Molecule type: Small molecule
- Molecular weight: 408.87
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.35
- LogP: 5.44
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of PPARdelta (unknown origin) by receptor-CBP cofactor complex formation assay
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor delta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)cc2c1OC(C(C)(C)O)C2
- Properties:
- ChEMBL ID: CHEMBL3314592
- Molecule type: Small molecule
- Molecular weight: 476.61
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 6.19
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.49

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

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

## Query Molecule B
- Canonical SMILES: CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)cc2c1OC(C)(C)C(O)C2
- Properties:
- ChEMBL ID: CHEMBL3314593
- Molecule type: Small molecule
- Molecular weight: 476.61
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 6.19
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.5

## 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: Cytotoxicity against human MRC5 cells assessed as cell growth inhibition after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: MRC5
- Target name: MRC5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](n2c3ncnc(-c4cc5ccccc5o4)c3c3ccsc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4092250
- Molecule type: Small molecule
- Molecular weight: 423.45
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 113.77
- LogP: 2.67
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37530; units nM; pChEMBL 4.43

## Query Molecule B
- Canonical SMILES: Cc1ncnc2c1c1sccc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4105294
- Molecule type: Small molecule
- Molecular weight: 321.36
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 100.63
- LogP: 0.57
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity in mouse MIN6 cells assessed as caspase 3/7 activity at 100 uM incubated for 72 hrs by fluorescence assay
- Assay organism: Mus musculus
- Assay cell type: MIN6
- Target name: MIN6
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C)c(-c2cc3cc(CCC(=O)O)ccc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL4847662
- Molecule type: Unknown
- Molecular weight: 293.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 53.09
- LogP: 4.47
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.75

## 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(F)ccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4859651
- Molecule type: Unknown
- Molecular weight: 297.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 53.09
- LogP: 4.3
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.75

## 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: Antibiofilm activity against Pseudomonas aeruginosa ATCC 27853 at 1/2 to 4 times MIC measured after 24 hrs by crystal violet staining based analysis
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: CCC(C)CCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL4855207
- Molecule type: Unknown
- Molecular weight: 1519.77
- Heavy atoms: 109
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 20
- TPSA: 568.69
- LogP: -2.63
- Rotatable bonds: 41
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.02

## 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: CCCCCCCCCC(=O)N[C@H](CCCN)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL5566673
- Molecular weight: 1579.91
- Heavy atoms: 113
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 20
- TPSA: 582.85
- LogP: -0.94
- Rotatable bonds: 54
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Swiss mouse assessed as neurobiological state and occurrence of xerostomia at 30 mg/kg, ip up to 24 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(O[C@H]1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL558910
- Molecule type: Small molecule
- Molecular weight: 337.42
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 2.56
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.87

## 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(O[C@H]1CN2CCC1CC2)[C@](O)(c1cccs1)C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL562642
- Molecule type: Small molecule
- Molecular weight: 335.47
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 49.77
- LogP: 2.76
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of KDR
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL248220
- Molecule type: Small molecule
- Molecular weight: 421.5
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.17
- LogP: 5.66
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2600; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: COCCOc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL401251
- Molecule type: Small molecule
- Molecular weight: 389.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.4
- LogP: 4.11
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity by its ability to displace [3H]DPDPE from delta receptor in homogenates of guinea pig brain
- Assay organism: Cavia porcellus
- Assay tissue: Brain
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1[C@]13CCN(C)[C@H](C2)[C@]1(OC)CCC(=O)C3
- Properties:
- ChEMBL ID: CHEMBL606644
- Molecule type: Small molecule
- Molecular weight: 315.41
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 2.33
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 46.2; units nM; pChEMBL 7.33

## Query Molecule B
- Canonical SMILES: Br.COc1cccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(OC)CCC(=O)C3
- Properties:
- ChEMBL ID: CHEMBL1628270
- Preferred name: CYPRODIME BROMIDE
- Molecule type: Small molecule
- Molecular weight: 436.39
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 3.69
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity in mouse HT22 cells assessed as protection against glutamate-induced change in cell morphology at 1 to 30 uM pretreated 30 mins before glutamate challenge measured after 24 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: HT-22
- Target name: HT-22
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc([C@H]2O[C@@H](c3ccc(O)c(OC)c3)[C@@H](C)[C@@H]2C)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3601519
- Molecule type: Small molecule
- Molecular weight: 344.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.15
- LogP: 4.2
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.87

## 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: C/C=C/c1ccc2oc(-c3ccc(O)cc3)c(C)c2c1
- Properties:
- ChEMBL ID: CHEMBL463574
- Preferred name: RATANIAPHENOL II
- Molecule type: Small molecule
- Molecular weight: 264.32
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.37
- LogP: 5.15
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to MR
- Target name: Mineralocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCc1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
- Properties:
- ChEMBL ID: CHEMBL395716
- Molecule type: Small molecule
- Molecular weight: 461.58
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 59.95
- LogP: 6.77
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
- Properties:
- ChEMBL ID: CHEMBL384467
- Preferred name: DEXAMETHASONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 392.47
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 1.9
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 8.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to 5HT6 receptor
- Target name: 5-hydroxytryptamine receptor 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(Nc1ccc2[nH]cc(C[C@@H]3CCCN3)c2c1)c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL594548
- Molecule type: Small molecule
- Molecular weight: 423.46
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 73.99
- LogP: 4.28
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CN(C)CCc1c[nH]c2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc12
- Properties:
- ChEMBL ID: CHEMBL362628
- Molecule type: Small molecule
- Molecular weight: 423.95
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 82.5
- LogP: 3.44
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 8.66