jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c nude mouse xenografted with human MNNG/HOS cells assessed as body weight loss at 62.5 mg/kg, ip administered twice per day for 18 days
- Assay organism: Mus musculus
- Assay cell type: HOS-TE85
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1ccnc(N2C(=O)CS[C@@H]2c2cccc(C(=O)NCCCCn3cccn3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5180080
- Molecular weight: 435.55
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.12
- LogP: 3.58
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.55

## 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: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested for inhibition against HIV-1 from CEM-SS cell lines
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: CEM-SS
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCC1(c2cccc(C)c2)Oc2ccccc2-n2cccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL139532
- Molecule type: Small molecule
- Molecular weight: 317.39
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 31.23
- LogP: 4.67
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.35; units nM; pChEMBL 9.46

## Query Molecule B
- Canonical SMILES: CCC1(c2cccc(OC)c2)Oc2ccccc2-n2cccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL140665
- Molecule type: Small molecule
- Molecular weight: 333.39
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.46
- LogP: 4.37
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 10.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in Sprague-Dawley rat plasma at 1000 ng/ml measured up to 48 hrs under shaking condition by LC-MS/MS analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Plasma
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4789773
- Molecule type: Unknown
- Molecular weight: 4103.59
- Heavy atoms: 291
- Hydrogen bond donors: 53
- Hydrogen bond acceptors: 55
- TPSA: 1606.5
- LogP: -5.83
- Rotatable bonds: 143
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.01

## 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: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)C(C)=O
- Properties:
- ChEMBL ID: CHEMBL4793618
- Molecule type: Unknown
- Molecular weight: 4101.62
- Heavy atoms: 291
- Hydrogen bond donors: 52
- Hydrogen bond acceptors: 55
- TPSA: 1586.27
- LogP: -5.32
- Rotatable bonds: 143
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3KCdelta/PIK3R1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: PI3-kinase p110-delta/p85-alpha
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3039502
- Preferred name: DUVELISIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 416.87
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.49
- LogP: 4.48
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.3; units nM; pChEMBL 8.64

## Query Molecule B
- Canonical SMILES: CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2216870
- Preferred name: IDELALISIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 415.43
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.38
- LogP: 3.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT116 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H](O)[C@H](O)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4568021
- Molecule type: Unknown
- Molecular weight: 460.47
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 212.01
- LogP: -2.19
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6520; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](Cl)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4543605
- Molecule type: Unknown
- Molecular weight: 513.36
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 191.78
- LogP: -0.29
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Relative activity
- Label type: binary
- Binary semantics: activity
- Assay description: Tested for contraction of guinea pig isolated urinary bladder detrusor muscle at 37 degree C; Not active
- Assay organism: Cavia porcellus
- Assay tissue: Muscle tissue
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: C=CCCCCSc1nc(NC)c2ncn(C3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
- Properties:
- ChEMBL ID: CHEMBL609204
- Molecule type: Small molecule
- Molecular weight: 475.46
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 172.08
- LogP: 1.04
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- 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 Relative activity; comment Not Active

## Query Molecule B
- Canonical SMILES: N#CCCCCCCSc1nc(N)c2ncn(C3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
- Properties:
- ChEMBL ID: CHEMBL610137
- Molecule type: Small molecule
- Molecular weight: 488.46
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 209.86
- LogP: 0.7
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as inhibition of cell growth measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCC(=O)NCCCO)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCCC(=O)NCCCO)C2
- Properties:
- ChEMBL ID: CHEMBL4760462
- Molecule type: Unknown
- Molecular weight: 935.3
- Heavy atoms: 68
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 157.58
- LogP: 10.28
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10330; units nM; pChEMBL 4.99

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCO)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCO)C2
- Properties:
- ChEMBL ID: CHEMBL4074300
- Molecule type: Small molecule
- Molecular weight: 851.14
- Heavy atoms: 62
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 157.58
- LogP: 7.94
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Fluorescent Displacement Assay: A Nunc black plate was used as a 96-well plate for the purpose of measurement, and to each well was added 40 μL of sodium phosphate buffer and a sodium phosphate buffer solution of FABP3 (AVISCERA BIOSCIENCE) (250 nM, 25 μL), and for a blank, 25 μL of sodium phosphate buffer was added. To each well was added as a detection reagent, a 1,8-ANS (ALDRICH) solution (10 μM, ethanol/sodium phosphate buffer solution=1:4 v/v, 25 μL), and ethanol solutions of compounds diluted to different concentrations were added in an amount of 10 μL each (the final ethanol concentration was 15%). The plate was shaken for 10 sec. in the plate reader and incubated for 10 min. at room temperature. Then, it was subjected to fluorescent measurement at an excitation wavelength of 355 nm and a measurement wavelength of 460 nm. Used for measurement was ARVO X One by PerkinElmer Japan.
- Assay organism: Homo sapiens
- Target name: Fatty acid-binding protein, heart
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1-c1cc(-c2ccccc2OCCCC(=O)O)nn1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5976044
- Molecular weight: 412.49
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.35
- LogP: 5.76
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 414; units nM; pChEMBL 6.38; comment 925337

## Query Molecule B
- Canonical SMILES: O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(-c2ccc(Cl)c(Cl)c2)n1
- Properties:
- ChEMBL ID: CHEMBL5770423
- Molecular weight: 467.35
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.35
- LogP: 6.76
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Balb/c nude mouse xenografted with human MCF7 cells assessed as changes in body weight at 20 mg/kg/day, iv for 4 weeks measured once in 2 days during compound dosing
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@]3(O)OC2
- Properties:
- ChEMBL ID: CHEMBL4072115
- Molecule type: Small molecule
- Molecular weight: 346.42
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 1.18
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.45

## 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: C=C1C(=O)[C@]23[C@H](OC(=O)/C=C/c4ccccc4)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@]3(O)OC2
- Properties:
- ChEMBL ID: CHEMBL4096510
- Molecule type: Small molecule
- Molecular weight: 476.57
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.45
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-citalopram from SERT in Sprague-Dawley rat midbrain after 60 mins by scintillation counting method
- Assay organism: Rattus norvegicus
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1CCc2ccccc2N1CCCN1CCN(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4085780
- Molecule type: Small molecule
- Molecular weight: 349.48
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.79
- LogP: 3.18
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5011.87; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: O=C1CCc2ccccc2N1CCCN1CCC(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4072818
- Molecule type: Small molecule
- Molecular weight: 362.52
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 4.31
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: G402-Based Assay: Herein we identified the use of the G-402 cell line as a host cell to ectopically express (transiently or stably) enzymes of the CYP11 family. Specifically we developed stable G-402 cells expressing ectopically human CYP11B1, human CYP11B2, human CYP11A1, cynmolgus CYP11B1 or cynomolgus CYP11B2 enzyme activity. Importantly the identified cell line G-402 expresses co-factors (adrenodoxin and adrenodoxin reductase) important for the activity of the CYP11 family and no relevant enzyme activity of the CYP11 family (in comparison to H295R cells) was detected in these cells. Therefore the G-402 cell line is uniquely suited as a host cell for the ectopic expression of enzymes from the CYP11 family.Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 11B2, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)CCc2cc(-c3cncc(COc4ncccc4C(F)(F)F)c3)ccc21
- Properties:
- ChEMBL ID: CHEMBL3907972
- Molecule type: Small molecule
- Molecular weight: 413.4
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.32
- LogP: 4.65
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2.3; units nM; pChEMBL 8.64; comment 434818

## Query Molecule B
- Canonical SMILES: CN1C(=O)CCc2cc(-c3cncc(COc4ccccn4)c3)ccc21
- Properties:
- ChEMBL ID: CHEMBL3936019
- Molecule type: Small molecule
- Molecular weight: 345.4
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.32
- LogP: 3.63
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 9.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Chemical stability in water at +8 degC
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: N=C(N)NC(=O)c1ccc(C(=O)NCCCC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)c2ccc(C(=O)NC(=N)N)[nH]2)C(N)=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4103661
- Molecule type: Small molecule
- Molecular weight: 629.68
- Heavy atoms: 45
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 9
- TPSA: 345.93
- LogP: -2.61
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.05

## 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: N=C(N)NC(=O)c1ccc(C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(N)=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4079403
- Molecule type: Small molecule
- Molecular weight: 707.88
- Heavy atoms: 50
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 11
- TPSA: 358.33
- LogP: -2.81
- Rotatable bonds: 26
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human EML4-fused ALK 1151Tins mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
- Assay organism: Homo sapiens
- Assay cell type: NIH3T3
- Target name: ALK tyrosine kinase receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
- Properties:
- ChEMBL ID: CHEMBL3286830
- Preferred name: LORLATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 406.42
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 110.06
- LogP: 2.8
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38; units nM; pChEMBL 7.42

## Query Molecule B
- Canonical SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL601719
- Preferred name: CRIZOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 450.35
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.99
- LogP: 5.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.52