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: Antiproliferative activity against human CRL2351 cells assessed as inhibition of cell proliferation after 5 days by sulforhodamine B assay
- Assay organism: Homo sapiens
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc2c(s1)CSc1c-2ccc(Cl)c1Cl
- Properties:
- ChEMBL ID: CHEMBL3287116
- Molecule type: Small molecule
- Molecular weight: 495.37
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 117.72
- LogP: 5.73
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9100; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc2c(s1)COc1cc(Cl)c(Cl)cc1-2
- Properties:
- ChEMBL ID: CHEMBL3287113
- Molecule type: Small molecule
- Molecular weight: 479.3
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 126.95
- LogP: 5.01
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to mineralocorticoid receptor
- Target name: Mineralocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL1684357
- Molecule type: Small molecule
- Molecular weight: 503.55
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 83.22
- LogP: 7.24
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1115; units nM; pChEMBL 5.95

## Query Molecule B
- Canonical SMILES: C[C@H]1c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1684342
- Molecule type: Small molecule
- Molecular weight: 509.98
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.15
- LogP: 7.37
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.18
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: C-C chemokine receptor type 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]nnc12
- Properties:
- ChEMBL ID: CHEMBL5432877
- Molecular weight: 352.37
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 99.61
- LogP: 2.11
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6890; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: C[C@H](CO)Nc1nc(OCc2cccc(F)c2F)nc2[nH]nnc12
- Properties:
- ChEMBL ID: CHEMBL5397416
- Molecular weight: 336.3
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 108.84
- LogP: 1.4
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of receptor Tyrosine kinase A, TrkA (nerve growth factor receptor)
- Target name: High affinity nerve growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccccc2/C1=C/Nc1ccc2[nH]c(=O)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL1794057
- Preferred name: GW284408X
- Molecule type: Small molecule
- Molecular weight: 292.3
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 89.78
- LogP: 2.26
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- 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; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: Cn1cc(/C=C2\C(=O)Nc3cccnc32)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL176544
- Molecule type: Small molecule
- Molecular weight: 275.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.92
- LogP: 3.07
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxic activity in human HCT116 cells assessed as reduction in cell viability
- 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: C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(-c4cccc(C(=O)O)c4)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4437510
- Molecule type: Unknown
- Molecular weight: 655.88
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 111.38
- LogP: 8.24
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL312687
- Molecule type: Small molecule
- Molecular weight: 498.75
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 7.66
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Nav1.7 by cell based whole-cell voltage clamp electrophysiology assay
- Target name: Sodium channel protein type 9 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1cc(Cl)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL1797389
- Molecule type: Small molecule
- Molecular weight: 446.12
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.36
- LogP: 7.01
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 138.04; units nM; pChEMBL 6.86

## Query Molecule B
- Canonical SMILES: Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1cccc(N(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL1797390
- Molecule type: Small molecule
- Molecular weight: 420.3
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.6
- LogP: 5.77
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to cIAP2 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F
- Assay organism: Homo sapiens
- Target name: Baculoviral IAP repeat-containing protein 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)N[C@H]2CC[C@H](NC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)CC2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
- Properties:
- ChEMBL ID: CHEMBL2348618
- Molecule type: Unknown
- Molecular weight: 1121.4
- Heavy atoms: 82
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 245.76
- LogP: 3.84
- Rotatable bonds: 16
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39.8; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(NC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
- Properties:
- ChEMBL ID: CHEMBL2348623
- Molecule type: Unknown
- Molecular weight: 1115.35
- Heavy atoms: 82
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 245.76
- LogP: 4.88
- Rotatable bonds: 16
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 7.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in rat liver S9 fraction assessed as MRP2-mediated drug transport at 0.5 uM up to 2 mins by liquid scintillation counting in presence of ATP
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: ATP-binding cassette sub-family C member 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc(OC[C@@H]2CNCC[C@H]2c2ccc(F)cc2)ccc1OS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL3526778
- Molecule type: Small molecule
- Molecular weight: 411.45
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 94.09
- LogP: 2.79
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.68

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(OC[C@@H]2CNCC[C@H]2c2ccc(F)cc2)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3526716
- Molecule type: Small molecule
- Molecular weight: 507.51
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 146.94
- LogP: 0.88
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Aqueous solubility of the compound at pH 6.8
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c(C)cc2nc(COC(=O)NCCOC(=O)[C@H](N)c3ccccc3Cl)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C
- Properties:
- ChEMBL ID: CHEMBL2397677
- Molecule type: Small molecule
- Molecular weight: 700.17
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 198.01
- LogP: 3.21
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.11

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

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text soluble

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1c(C)cc2nc(COC(=O)NCCOC(=O)CN)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C
- Properties:
- ChEMBL ID: CHEMBL2397671
- Molecule type: Small molecule
- Molecular weight: 589.63
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 198.01
- LogP: 0.82
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzyme Inhibition: The inhibitory activities of compounds of the invention against p38MAPKγ (MAPK12: Invitrogen), are evaluated in a similar fashion to that described hereinabove. The enzyme (800 ng/mL, 2.5 μL) is incubated with the test compound (2.5 μL at either 4 μg/mL, 0.4 μg/mL, 0.04 μg/mL, or 0 μg/mL) for 2 hr at RT. The FRET peptides (8 μM, 2.5 μL), and appropriate ATP solution (2.5 μL, 400 μM) is then added to the enzymes/compound mixtures and incubated for 1 hr. Development reagent (protease, 5 μL) is added for 1 hr prior to detection in a fluorescence microplate reader (Varioskan® Flash, Thermo Scientific).
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2nc([Si](C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccccc4)n3)c3ccccc23)cn1
- Properties:
- ChEMBL ID: CHEMBL5799796
- Molecular weight: 616.76
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 128.11
- LogP: 6.94
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 329; units nM; pChEMBL 6.48; comment 681486

## Query Molecule B
- Canonical SMILES: Cc1ccc(-n2nc([Si](C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5[nH]ncc5c4)n3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL5974290
- Molecular weight: 639.8
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 134.67
- LogP: 7.73
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: qHTS for differential inhibitors of proliferation of Plasmodium falciparum line Dd2. (Class of assay: confirmatory) [Related PubChem assays: 1876 (Assay for Plasmodium falciparum line 7D3), 1815 (Assay for Plasmodium falciparum line 7G8), 1877 (Assay for Plasmodium falciparum line D10), 1816 (Assay for Plasmodium falciparum line GB4), 1828 (Summary assay)]
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)[C@@H]3[C@@H](O)[C@@H]21.Cl
- Properties:
- ChEMBL ID: CHEMBL1574167
- Molecule type: Small molecule
- Molecular weight: 480.9
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 181.62
- LogP: 0.07
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.32

## 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 Potency; relation =; value 5011.9; units nM; pChEMBL 5.3; comment Active

## Query Molecule B
- Canonical SMILES: CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL1256359
- Preferred name: ALAPROCLATE HYDROCHLORIDE
- Molecule type: Small molecule
- Molecular weight: 292.21
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.32
- LogP: 2.97
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of anti-CD3/CD28-induced IL2 production in C57BL/6 mouse splenocyte derived T cells after 20 to 24 hrs by ELISA
- Assay organism: Mus musculus
- Assay cell type: T-cell
- Target name: T-cell
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC[C@@H](N)C2)ccc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL606245
- Molecule type: Small molecule
- Molecular weight: 400.53
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 93.76
- LogP: 4.31
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 170; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(N)CC2)ccc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL593883
- Molecule type: Small molecule
- Molecular weight: 400.53
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 93.76
- LogP: 4.31
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: Assay 1: The test is performed in white 384-well plates (Greiner Bio-One, reference 781207) in a total volume of 60 μL by adding 1 μL of compounds tested at different concentrations diluted in 100% DMSO (1.7% final DMSO concentration) in reaction buffer (PBS, 125 mM NaCl, 0% Novexin (consists of carbohydrate polymers), designed to increase the solubility and stability of proteins; Expedeon Ltd., Cambridgeshire, United Kingdom), 0.01% Gelatin, 0.01% 0.2%, Pluronic F-127 (block copolymer from ethylenoxide and propyleneoxide), 1 mM DTT). After addition of 1.25 nM MDM2-biotinylated or 2.5 nM MDM4-biotinylated (internal preparations), and 0.62 nM Europium labeled streptavidin (Perkin Elmer), the solution is pre-incubated for 15 minutes at room temperature, then 10 nM Cy5-p53 peptide (internal preparation) is added before an incubation at room temperature for 15 minutes prior to reading the plate. For measurement of samples, a Victor II microplate reader (Perkin Elmer) is used with the following settings: Excitation 340 nm, Emission Donor 620 nm and Emission Acceptor 665 nm.
- Target name: Tumour suppressor protein p53/Mdm4
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccc(OC)c(-c2cc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2C)N(c2cccc(Cl)c2F)C3=O)c1
- Properties:
- ChEMBL ID: CHEMBL3919782
- Molecule type: Small molecule
- Molecular weight: 580.49
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.57
- LogP: 7.61
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 507.5; units nM; pChEMBL 6.29; comment 411616

## Query Molecule B
- Canonical SMILES: CNC(=O)c1ccc(OC)c(-c2cc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(Cl)ccc2C)C3=O)c1
- Properties:
- ChEMBL ID: CHEMBL3925236
- Molecule type: Small molecule
- Molecular weight: 562.5
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.57
- LogP: 7.47
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
- Target name: Proteinase-activated receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(=O)c2ccccc2o1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL286382
- Molecule type: Small molecule
- Molecular weight: 645.76
- Heavy atoms: 47
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 222.5
- LogP: 1.82
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 510; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(/C=C/C(=O)Nc2nc(C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)n[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL30635
- Molecule type: Small molecule
- Molecular weight: 738.85
- Heavy atoms: 54
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 9
- TPSA: 286.75
- LogP: 1.36
- Rotatable bonds: 18
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.24