jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
- Assay organism: Mus musculus
- Assay cell type: CHO
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C(=O)CCc1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
- Properties:
- ChEMBL ID: CHEMBL5562257
- Molecular weight: 499.05
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 66.15
- LogP: 3.73
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.48; units nM; pChEMBL 9.32

## Query Molecule B
- Canonical SMILES: Cl.O=C(/C=C/c1ccco1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
- Properties:
- ChEMBL ID: CHEMBL5555907
- Molecular weight: 499.01
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 95.17
- LogP: 3.17
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 9.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at rat PGI2 receptor assessed as inhibition of ADP-induced platelet aggregation
- Assay organism: Rattus norvegicus
- Target name: Prostacyclin receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C([O-])COc1cccc(CN2CCC[C@@H]2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL439357
- Molecule type: Small molecule
- Molecular weight: 476.51
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 78.63
- LogP: 1.48
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: O=C([O-])COc1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL132589
- Molecule type: Small molecule
- Molecular weight: 487.53
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.39
- LogP: 2.57
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C/c2cn(CCN3CCCCC3)c3ccccc23)Oc2cc(OCCN3CCCCC3)ccc21
- Properties:
- ChEMBL ID: CHEMBL5570674
- Molecular weight: 499.66
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 46.94
- LogP: 5.61
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.38

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C1/C(=C/c2cn(CCN3CCOCC3)c3ccccc23)Oc2cc(OCCN3CCCCC3)ccc21
- Properties:
- ChEMBL ID: CHEMBL5589792
- Molecular weight: 501.63
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 56.17
- LogP: 4.45
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (H-D-Val-Leu-Arg-pNA) for pancreatic kallikrein in vitro.
- Target name: Kallikrein-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1.CS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL85164
- Preferred name: CAMOSTAT MESILATE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 494.53
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 189.18
- LogP: 0.89
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 34100; units nM; pChEMBL 4.47

## Query Molecule B
- Canonical SMILES: C=CCN(CC(=O)OCC)C(=O)/C(C)=C/c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)cc1.CS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL85136
- Molecule type: Small molecule
- Molecular weight: 545.61
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 177.15
- LogP: 2.67
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells incubated for 24 to 48 hrs by MTT 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: Cc1ccnc(NS(=O)(=O)c2ccc(/N=C\c3ccc(OCCn4c([N+](=O)[O-])cnc4C)cc3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4863454
- Molecule type: Unknown
- Molecular weight: 521.56
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 154.5
- LogP: 3.83
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.2; units nM; pChEMBL 8.14

## Query Molecule B
- Canonical SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C\c3ccc(OCCn4c([N+](=O)[O-])cnc4C)cc3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4853074
- Molecule type: Unknown
- Molecular weight: 535.59
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 154.5
- LogP: 4.14
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 8.19
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: LNCaP C4-2B
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(=O)c1ccc(OCC(=O)O)c(C)c1C
- Properties:
- ChEMBL ID: CHEMBL1669284
- Molecule type: Small molecule
- Molecular weight: 250.29
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 2.75
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.79

## 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: CCC(=O)c1ccc(O)c(C)c1C
- Properties:
- ChEMBL ID: CHEMBL1669288
- Molecule type: Small molecule
- Molecular weight: 178.23
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 2.6
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 5-Desaturase involved in ergosterol biosynthesis
- Assay organism: Saccharomyces cerevisiae
- Target name: Delta(7)-sterol 5(6)-desaturase
- Target type: SINGLE PROTEIN
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@H](O)C[C@@H]1[C@@H](O)C=C1CCC12
- Properties:
- ChEMBL ID: CHEMBL358954
- Molecule type: Small molecule
- Molecular weight: 208.3
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 1.86
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47000; units nM; pChEMBL 4.33

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@H](O)C[C@]1(S)CC=C1CCC12
- Properties:
- ChEMBL ID: CHEMBL150225
- Molecule type: Small molecule
- Molecular weight: 224.37
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 20.23
- LogP: 2.95
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (H-D-Pro-Phe-Arg-pNA) for plasma kallikrein in vitro.
- Assay tissue: Plasma
- Target name: Kallikrein-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1.CS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL85164
- Preferred name: CAMOSTAT MESILATE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 494.53
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 189.18
- LogP: 0.89
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1480; units nM; pChEMBL 5.83

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)O.N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL433135
- Molecule type: Small molecule
- Molecular weight: 409.42
- Heavy atoms: 28
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 179.87
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.63
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Riboflavin-binding protein
- Target type: SINGLE PROTEIN
- Target organism: Gallus gallus

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL76
- Preferred name: CHLOROQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.88
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2100; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
- Properties:
- ChEMBL ID: CHEMBL7568
- Preferred name: QUINACRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 399.97
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.39
- LogP: 5.97
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability of the compound in DMSO
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cl.Cl.NCCCOc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cc1OC(=O)c1cc2ccccc2cc1OCCN
- Properties:
- ChEMBL ID: CHEMBL4784985
- Molecule type: Unknown
- Molecular weight: 656.99
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 125.9
- LogP: 7.03
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.08

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

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

## Query Molecule B
- Canonical SMILES: NCCCOc1cc2ccccc2cc1C(=O)Oc1cc(Cl)ccc1NC(=O)c1cc2ccccc2cc1OCCN
- Properties:
- ChEMBL ID: CHEMBL4596905
- Molecule type: Unknown
- Molecular weight: 584.07
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 125.9
- LogP: 6.18
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]puromycin from 70S ribosomal complex in Staphylococcus aureus ATCC 29213 by competitive binding assay
- Assay organism: Staphylococcus aureus
- Target name: Bacterial 70S ribosome
- Target type: PROTEIN NUCLEIC-ACID COMPLEX
- Target organism: Bacteria

## Reference Molecule A
- Canonical SMILES: COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1
- Properties:
- ChEMBL ID: CHEMBL469912
- Preferred name: PUROMYCIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 471.52
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 160.88
- LogP: -0.79
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.33

## 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

## Query Molecule B
- Canonical SMILES: CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNC(=N)N)cc3)c(F)c2)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL1276662
- Molecule type: Small molecule
- Molecular weight: 399.43
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 120.54
- LogP: 1.94
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: TAF1-BD1 TR-FRET Binding Assay: His/Flag epitope tagged TAF1-BD11381-1497 was cloned, expressed, and purified to homogeneity. TAF1-BD binding and inhibition was assessed by monitoring the engagement of a biotinylated small molecule compound 1000 with the target using the TR-FRET assay technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate, TAF1-BDI (0.08 uM final) in 50 mM HEPES (pH 7.5; final), 50 mM NaCl (final), 1 mM TCEP (final), 0.1 mg/mL BSA (final), and 0.07 mM Brij-35 (final) was added either in the presence of DMSO (final 0.2% DMSO) or compound dilution series in DMSO. After a 10 minute incubation at room temperature, biotin-ligand (0.08 uM final) was added. After 10 minutes incubation at room temperature, a mixture Eu-W1024 Anti-6×His antibody (Perkin Elmer ADO 110) and SureLight¿ Streptavidin-Allophycocyanin (SA-APC, Perkin Elmer CR130-100) were added to final concentrations of 0.2 nM antibody and 0.05 uM SA-APC, respectively. After forty minutes of equilibration at room temperature, the plates were read on an Envision instrument and IC50s calculated using a four parameter logistic model (XLFIT). The TAF1-BD1 TR-FRET Binding Assay described above represents an additional embodiment of the invention.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c2c(=O)n(C)cc(C#CC(O)(c3ccccc3)C(F)(F)F)c2c1C(=O)OCc1ccccc1C#N
- Properties:
- ChEMBL ID: CHEMBL5743202
- Molecular weight: 519.48
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 108.11
- LogP: 4.21
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1630; units nM; pChEMBL 5.79; comment 684512

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#Cc3ccsc3)c12
- Properties:
- ChEMBL ID: CHEMBL5745188
- Molecular weight: 340.4
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.09
- LogP: 2.81
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity against human A549 cells at 50 mg/l
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cc1cc(OS(=O)(=O)[O-])ccc1OS(=O)(=O)[O-])N1CCc2cc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])cc2C1.[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL2151416
- Molecule type: Small molecule
- Molecular weight: 723.51
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 17
- TPSA: 286.03
- LogP: -13.81
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.12

## 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(CCCc1cc(OS(=O)(=O)[O-])ccc1OS(=O)(=O)[O-])N1CCc2c(ccc(OS(=O)(=O)[O-])c2OS(=O)(=O)[O-])C1.[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL2151417
- Molecule type: Small molecule
- Molecular weight: 751.56
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 17
- TPSA: 286.03
- LogP: -13.03
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.11

## 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: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 M Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
- Target name: Isocitrate dehydrogenase [NADP] cytoplasmic
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CS(=O)(=O)Cc1ccnc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)n1
- Properties:
- ChEMBL ID: CHEMBL5848853
- Molecular weight: 434.95
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 104.81
- LogP: 3.72
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 550; units nM; pChEMBL 6.26; comment 766675

## Query Molecule B
- Canonical SMILES: COc1ccncc1-c1ccnc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)n1
- Properties:
- ChEMBL ID: CHEMBL5871977
- Molecular weight: 407.86
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.79
- LogP: 4.22
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.26