jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
- Assay organism: Rattus norvegicus
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3ccc(Cl)cc3Cl)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL2024525
- Molecule type: Small molecule
- Molecular weight: 427.42
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.82
- LogP: 4.34
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 106; units nM; pChEMBL 6.97

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3ccc(Cl)cc3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL2024524
- Molecule type: Small molecule
- Molecular weight: 392.98
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.82
- LogP: 3.68
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine liver beta-glucuronidase
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Fc1ccc(-c2nnc(-c3ccc(-c4nc5ccccc5s4)cc3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL4634616
- Molecule type: Unknown
- Molecular weight: 373.41
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.81
- LogP: 5.82
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8560; units nM; pChEMBL 5.07

## Query Molecule B
- Canonical SMILES: Oc1ccc(-c2nnc(-c3ccc(-c4nc5ccccc5s4)cc3)o2)cc1O
- Properties:
- ChEMBL ID: CHEMBL4634406
- Molecule type: Unknown
- Molecular weight: 387.42
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 92.27
- LogP: 5.09
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of anti-IgE-induced histamine release in rat peritoneal mast cells
- Assay organism: Rattus norvegicus
- Assay cell type: Mast cell
- Target name: Mast cell
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
- Properties:
- ChEMBL ID: CHEMBL476492
- Preferred name: PENASTERONE
- Molecule type: Small molecule
- Molecular weight: 454.7
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 7.75
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C(=O)O)CC[C@H]([C@H](C)CCC=C(C)C)[C@@]1(C)CC3
- Properties:
- ChEMBL ID: CHEMBL477536
- Preferred name: ACETYLPENASTEROL
- Molecule type: Small molecule
- Molecular weight: 498.75
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 8.11
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1[As]1SCCCS1
- Properties:
- ChEMBL ID: CHEMBL5289763
- Molecular weight: 273.26
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 26.02
- LogP: 1.83
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3140; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: NCC(=O)Nc1ccc([As]2SCCCS2)cc1
- Properties:
- ChEMBL ID: CHEMBL5272807
- Molecular weight: 330.31
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 55.12
- LogP: 1.15
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Ezyme Assay: 5 uL of each compound dilution were robotically pipetted to Costar serocluster plates maintaining the same plate layout. All assay mixtures consisted of the following volumes: 5 uL diluted compound, 10 uL target enzyme preparation, 1 uL substrate, 5 uL assay ATP. From each assay mixture, 10 uL of assay mixture was spotted onto Millipore Multiscreen-PH opaque plates and washed twice for 10 minutes in 1% phosphoric acid. The plates were dried at 40 C. for 30 minutes, then substrate-phosphate complexes were quantitated by scintillation counting. These Millipore plates are in a 96-well format with immobilized P81 phosphocellulose membranes in the wells. Both the phosphorylated and non-phosphorylated form of the substrate bind to the membrane while ATP (unincorporated phosphate) is removed by subsequent wash steps.
- Assay organism: Homo sapiens
- Target name: Integrin-linked protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1[nH]nc(N)c1-c1nc2ccc(CN3CCCC3)cc2s1
- Properties:
- ChEMBL ID: CHEMBL3685719
- Molecule type: Small molecule
- Molecular weight: 313.43
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70.83
- LogP: 3.17
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 900; units nM; pChEMBL 6.05; comment 253152

## Query Molecule B
- Canonical SMILES: Cc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCC(F)(F)F)cc2s1
- Properties:
- ChEMBL ID: CHEMBL3681024
- Molecule type: Small molecule
- Molecular weight: 391.4
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.76
- LogP: 2.42
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: c-Src and Syk Enzyme Inhibition: The inhibitory activities of compounds of the invention against c-Src and Syk enzymes (Invitrogen), are evaluated in a similar fashion to that described hereinabove. The relevant enzyme (3000 ng/mL or 2000 ng/mL respectively, 2.5 μL) is incubated with the test compound (either 1 μg/mL, 0.1 μg/mL, 0.01 μg/mL, or 0 μg/mL, 2.5 μL each) for 2 hr at RT. The FRET peptides (8 μM, 2.5 μL), and appropriate ATP solutions (2.5 μL, 800 μM for c-Src, and 60 μM ATP for Syk) are then added to the enzymes/compound mixtures and the mixture incubated for 1 hr. Development reagent (protease, 5 μL) is added for 1 hr prior to detection in a fluorescence microplate reader (Varioskan® Flash, ThermoFisher Scientific).
- Target name: Proto-oncogene tyrosine-protein kinase Src
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)cc(OC)c1C(=O)NCCN(C)C
- Properties:
- ChEMBL ID: CHEMBL5837162
- Molecular weight: 799.95
- Heavy atoms: 57
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 181.48
- LogP: 7.4
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17; units nM; pChEMBL 7.77; comment 571653

## Query Molecule B
- Canonical SMILES: COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NC1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL5814629
- Molecular weight: 795.96
- Heavy atoms: 57
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 172.25
- LogP: 7.92
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human OE33 cells assessed as reduction in cell viability measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: OE33
- Target name: OE33
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccc(CN2CCC3(CC2)CN(Cc2ccccc2)c2ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4787293
- Molecule type: Unknown
- Molecular weight: 427.55
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 55.81
- LogP: 4.36
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5560; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: O=C(NO)c1ccc(CC(=O)N2CCC3(CC2)CN(Cc2ccccc2)c2ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4782147
- Molecule type: Unknown
- Molecular weight: 455.56
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 72.88
- LogP: 3.93
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cathepsin E
- Target name: Cathepsin E
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL568553
- Preferred name: GRASSYSTATIN B
- Molecule type: Small molecule
- Molecular weight: 1188.47
- Heavy atoms: 84
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 17
- TPSA: 351.81
- LogP: 0.88
- Rotatable bonds: 34
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.35; units nM; pChEMBL 9.45

## Query Molecule B
- Canonical SMILES: CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL296588
- Preferred name: PEPSTATIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 685.9
- Heavy atoms: 48
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 223.26
- LogP: 1.47
- Rotatable bonds: 22
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 9.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Induction of telomeric DNA damage in human BJ cells expressing human TERT assessed as increase in gamma-histone H2AX levels at 1 uM after 24 hrs by immunofluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: BJ
- Target name: BJ
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(c1ccccc1)N1COc2ccc3c4c(oc3c2C1)C(=O)c1ccccc1C4=O
- Properties:
- ChEMBL ID: CHEMBL4471514
- Molecule type: Unknown
- Molecular weight: 409.44
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 59.75
- LogP: 5.12
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.4

## 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=C1c2ccccc2C(=O)c2c1oc1c3c(ccc21)OCN(C1CCCCC1)C3
- Properties:
- ChEMBL ID: CHEMBL4450660
- Molecule type: Unknown
- Molecular weight: 387.44
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 59.75
- LogP: 4.69
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for its inhibitory activity against Matrix metalloprotease-8 (MMP-8) in adjuvant arthritic rat model of rheumatoid arthritis
- Target name: Neutrophil collagenase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](CC(C)C)NC(=O)CS
- Properties:
- ChEMBL ID: CHEMBL170021
- Molecule type: Small molecule
- Molecular weight: 372.52
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 100.19
- LogP: 0.38
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)CS
- Properties:
- ChEMBL ID: CHEMBL426028
- Molecule type: Small molecule
- Molecular weight: 404.54
- Heavy atoms: 28
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 103.09
- LogP: 1.4
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human cathepsin K by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Cathepsin K
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc3[nH]cnc3c(C#N)n2)cc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1209855
- Molecule type: Small molecule
- Molecular weight: 318.26
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 74.59
- LogP: 3.52
- Rotatable bonds: 2
- 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: median pChEMBL = 5.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8511; units nM; pChEMBL 5.07

## Query Molecule B
- Canonical SMILES: CN(C)CCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1209084
- Molecule type: Small molecule
- Molecular weight: 389.38
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 66.97
- LogP: 3.47
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.23
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Sphingosine-1-phosphate lyase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](COP(=O)(O)O)N=[N+]=[N-]
- Properties:
- ChEMBL ID: CHEMBL4748268
- Molecule type: Unknown
- Molecular weight: 405.48
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 135.75
- LogP: 5.39
- Rotatable bonds: 18
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 17500; units nM; pChEMBL 4.76

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](COP(=O)(O)O)N=[N+]=[N-]
- Properties:
- ChEMBL ID: CHEMBL4784427
- Molecule type: Unknown
- Molecular weight: 405.48
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 135.75
- LogP: 5.39
- Rotatable bonds: 18
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Cortisol Synthesis: Assays are performed as for aldosterone synthase except for the use of 150 units of CYP11B1, 11-deoxycortisol as substrate and cortisol measured as product.Representative compounds of the present invention were tested for activity in the above assays. Preferred compounds have an IC50<1,000 nM and more preferred compounds have an IC50<100 nM in the aldosterone synthase inhibition assay. Preferred compounds have at least 100-fold selectivity for aldosterone synthase inhibition over cortisol synthase (CYP11B1) inhibition.
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 11B1, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(-n2cnc3c2C(=O)CC2(CCC2)C3)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5865966
- Molecular weight: 311.77
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 58.68
- LogP: 3.7
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 93000; units nM; pChEMBL 4.03; comment 983027

## Query Molecule B
- Canonical SMILES: CC1(C)CC(=O)c2c(ncn2Cc2ccc(C(C)(C)O)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL5923679
- Molecular weight: 312.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.12
- LogP: 3.31
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.95

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in PBS/DMSO assessed as increase in fluorescence intensity at 10 uM
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CN1CCc2c(c(=O)oc3c(C4OCCCO4)c(O)ccc23)C1
- Properties:
- ChEMBL ID: CHEMBL4536991
- Molecule type: Unknown
- Molecular weight: 317.34
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 72.14
- LogP: 1.92
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: O=c1oc2c(/C=N/N3CCCCC3)c(O)ccc2c2c1CNCC2
- Properties:
- ChEMBL ID: CHEMBL4587404
- Molecule type: Unknown
- Molecular weight: 327.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 78.07
- LogP: 1.96
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0