jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human FaDu cells measured after 8 days
- Assay organism: Homo sapiens
- Assay cell type: FaDu
- Target name: FaDu
- Target type: CELL-LINE
- Target organism: Homo sapiens

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

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

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

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

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Radioligand Binding Assay: The radioligand binding assays were carried out at four different test concentrations and the test concentrations were 1 nM, 10 nM, 0.1 μM, and 1 μM.The assays were carried out in duplicates and the quantitative data are reported as IC50, Ki, and nH. Where presented, IC50 values were determined by a non-linear, least squares regression analysis using MathIQ (ID Business Solutions Ltd. UK). Where inhibition constants (Ki) are presented, the Ki values were calculated using the equation of Cheng and Prusoff (Cheng, Y., Prusoff, W. H., Biochem. Pharmacol. 1973, 22:3099-3108) using the observed IC50 of the tested compound, the concentration of radioligand employed in the assay and the historical values for the KD of the ligand (obtained experimentally at MDS Pharma Services).
- Assay organism: Homo sapiens
- Target name: Sodium-dependent noradrenaline transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(NC(CC(C)C)C1(c2ccc(Cl)cc2)CCC1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3940791
- Molecule type: Small molecule
- Molecular weight: 337.89
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 4.63
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 121; units nM; pChEMBL 6.92; comment 379176

## Query Molecule B
- Canonical SMILES: CCC(NC(CC(C)C)C1(c2ccc(Cl)cc2)CCC1)C(=O)OCC(C)C
- Properties:
- ChEMBL ID: CHEMBL3916301
- Molecule type: Small molecule
- Molecular weight: 394
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.33
- LogP: 5.74
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.74
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Transient receptor potential cation channel subfamily V member 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(O)c1ccccc1-c1ccc2[nH]c(/C=C/c3ccc(C(F)(F)F)cc3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL2364618
- Preferred name: MAVATREP
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 422.45
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 48.91
- LogP: 6.65
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.39

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

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

## Query Molecule B
- Canonical SMILES: CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C4C([C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCCCCCCCC)C1(CO)C[C@H]3C(=O)C41C
- Properties:
- ChEMBL ID: CHEMBL504955
- Molecule type: Small molecule
- Molecular weight: 656.95
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.13
- LogP: 7.58
- Rotatable bonds: 19
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to his-tagged BRM bromodomain (unknown origin) by alpha-LISA assay
- Assay organism: Homo sapiens
- Target name: Probable global transcription activator SNF2L2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(N2C3CCC2CN(c2cc(-c4ccccc4O)nnc2N)C3)ccn1
- Properties:
- ChEMBL ID: CHEMBL5564941
- Molecular weight: 404.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 100.63
- LogP: 2.69
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.2; units nM; pChEMBL 8.92

## Query Molecule B
- Canonical SMILES: COCCOc1cc(N2C3CCC2CN(c2cc(-c4ccccc4O)nnc2N)C3)ccn1
- Properties:
- ChEMBL ID: CHEMBL5571722
- Molecular weight: 448.53
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 109.86
- LogP: 2.71
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 8.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to VIM-2 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Oc1ccc(CCn2c(-c3cccc(-c4ccccc4)c3)n[nH]c2=S)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL5432082
- Molecular weight: 389.48
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 74.07
- LogP: 4.93
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: S=c1[nH]nc(-c2ccccc2)n1CCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5433574
- Molecular weight: 295.41
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.61
- LogP: 4.24
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human LNCaP cells assessed as reduction in cell viability after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)c(C(=O)N5CCN(C(=O)[C@@H]6CCCN6C(=O)c6ccc7ccccc7n6)CC5)cc4[C@H]3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL4798881
- Molecule type: Unknown
- Molecular weight: 674.84
- Heavy atoms: 50
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.28
- LogP: 5.05
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 800; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)c(N5CCN(C(=O)[C@@H]6CCCN6C(=O)c6ccc7ccccc7n6)CC5)cc4[C@H]3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL4785329
- Molecule type: Unknown
- Molecular weight: 711.88
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 146.37
- LogP: 3.99
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Lysophosphatidic acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCc1ccc(-c2ccccc2)cc1)OC[C@@H](O)COP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL4641018
- Molecule type: Unknown
- Molecular weight: 436.44
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.29
- LogP: 3.86
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.25

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

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

## Query Molecule B
- Canonical SMILES: CCCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL4637041
- Molecule type: Unknown
- Molecular weight: 464.58
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.29
- LogP: 5.82
- Rotatable bonds: 22
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF-7 cells assessed as reduction in cell viability after 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: CN(C)C1CCN(C(=O)c2cccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4778200
- Molecule type: Unknown
- Molecular weight: 615.74
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 128.29
- LogP: 3.02
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4900; units nM; pChEMBL 5.31

## Query Molecule B
- Canonical SMILES: O=C(c1ccc2nc(Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)[nH]c2c1)N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL4778112
- Molecule type: Unknown
- Molecular weight: 571.64
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 133.86
- LogP: 2.3
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: von Hippel-Lindau disease tumor suppressor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(Cl)cc1)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL5523447
- Molecular weight: 409.91
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 98.74
- LogP: 1.47
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 740; units nM; pChEMBL 6.13

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5563470
- Molecular weight: 618.73
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 141.83
- LogP: 3.16
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in Sprague-Dawley rat assessed as protection against maximal electroshock-induced seizures at 30 mg/kg, po after 4 hrs
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccccc1)N1CCC(O)CC1
- Properties:
- ChEMBL ID: CHEMBL3741107
- Molecule type: Small molecule
- Molecular weight: 231.29
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 1.68
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)OC(C)CNC(=O)/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3740898
- Molecule type: Small molecule
- Molecular weight: 247.29
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 1.77
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activities of compounds disclosed herein were determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen Ltd., Paisley, UK). Recombinant, phosphorylated p38 MAPKγ (MAPK12: Invitrogen) was diluted in HEPES buffer, mixed with the test compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 μM) and ATP (100 μM) were added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader (Varioskan® Flash, ThermoFisher Scientific). The site-specific protease cleaves non-phosphorylated peptide only and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) for which high ratios indicate high phosphorylation and low rat
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
- Properties:
- ChEMBL ID: CHEMBL3781102
- Molecule type: Small molecule
- Molecular weight: 562.67
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 110.17
- LogP: 7.21
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 195; units nM; pChEMBL 6.71; comment 365167

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
- Properties:
- ChEMBL ID: CHEMBL3972318
- Molecule type: Small molecule
- Molecular weight: 548.65
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 110.17
- LogP: 7.42
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: pD2
- Label type: binary
- Binary semantics: activity
- Assay description: No contractile activity was observed up to 10 uM concentration in rabbit aortic rings; NA = no activity
- Assay organism: Oryctolagus cuniculus
- Assay tissue: Aorta
- Target name: Oryctolagus cuniculus
- Target type: ORGANISM
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H]1CSSC[C@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL264567
- Molecule type: Protein
- Molecular weight: 1038.18
- Heavy atoms: 72
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 15
- TPSA: 408.84
- LogP: -2.62
- Rotatable bonds: 22
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.02

## 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 pD2; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCSSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2373017
- Molecule type: Protein
- Molecular weight: 988.21
- Heavy atoms: 68
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 14
- TPSA: 357.55
- LogP: -1.62
- Rotatable bonds: 21
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant GST-fused CDK5/P25 expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Cyclin-dependent kinase 5/CDK5 activator 1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2oc3ncc(OCc4ccccc4)c(-c4ccccc4)c3c2c(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL3217793
- Molecule type: Small molecule
- Molecular weight: 427.46
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 73.95
- LogP: 5.95
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 13600; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: COc1cc2oc3ncc(OCc4ccccc4)c(-c4ccccc4)c3c2cc1O
- Properties:
- ChEMBL ID: CHEMBL3221390
- Molecule type: Small molecule
- Molecular weight: 397.43
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.72
- LogP: 5.94
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: induction of morphological changes in human A549 cells assessed as appearance of apoptotic bodies at 1.25 to 5 uM incubated for 24 hrs by DAPI-staining based microscopic method
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](OC[C@@H]2C(=O)CC[C@@H]2C)OC(C)=C1
- Properties:
- ChEMBL ID: CHEMBL4645362
- Molecule type: Unknown
- Molecular weight: 398.41
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.13
- LogP: 2.97
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.83

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](OC[C@@H]2C(=O)CC[C@H]2C)OC(C)=C1
- Properties:
- ChEMBL ID: CHEMBL4641696
- Molecule type: Unknown
- Molecular weight: 398.41
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.13
- LogP: 2.97
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1