jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: A disintegrin and metalloproteinase with thrombospondin motifs 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1nccc1[C@@]1(CNC(=O)c2ccc(F)cc2-c2ccc(C(F)(F)F)cc2)NC(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5724554
- Molecular weight: 475.4
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 105.12
- LogP: 2.71
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23400; units nM; pChEMBL 4.63; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)[C@](CNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)(C2CC2)N1
- Properties:
- ChEMBL ID: CHEMBL5567489
- Molecular weight: 417.39
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 87.3
- LogP: 3.09
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity at MCHR1 by flash plate radioligand binding assay
- Assay organism: Homo sapiens
- Target name: Melanin-concentrating hormone receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)Cc1ccc(CCNC(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL228987
- Molecule type: Small molecule
- Molecular weight: 376.48
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 4.53
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31; units nM; pChEMBL 7.51

## Query Molecule B
- Canonical SMILES: CN(C)Cc1ccc(CCN(C)C(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL229093
- Molecule type: Small molecule
- Molecular weight: 390.5
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 4.87
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Poison activity at recombinant human topoisomerase-2alpha expressed in Saccharomyces cerevisiae assessed as stabilization of DNA-enzyme cleavage complex at 25 uM using supercoiled pBR322 DNA as substrate incubated for 6 mins measured after 30 mins by ethidium bromide staining based agarose gel electrophoresis method
- Assay organism: Homo sapiens
- Target name: DNA topoisomerase 2-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)CNCCCNCCCCN)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL4249615
- Molecule type: Small molecule
- Molecular weight: 584.67
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 162.63
- LogP: 1.54
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.16

## 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: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)CNCCCNCCCCNCCCN)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL4247222
- Molecule type: Small molecule
- Molecular weight: 641.77
- Heavy atoms: 46
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 174.66
- LogP: 1.52
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- 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: Inhibition of 20S proteosome beta 2 purified from human HCT116 cells using Boc-LRR-AMC as substrate incubated for 30 to 120 mins by fluorimetry
- Assay organism: Homo sapiens
- Target name: Proteasome Macropain subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4551724
- Molecule type: Unknown
- Molecular weight: 545.64
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 133.83
- LogP: 3.65
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21540; units nM; pChEMBL 4.67

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)C(=O)NCc1ccccc1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4588752
- Molecule type: Unknown
- Molecular weight: 481.59
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.6
- LogP: 3.35
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV 1b infected in human 2209-23 cells by replicon assay
- Assay organism: Hepacivirus hominis
- Assay cell type: 2209-23
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL483357
- Molecule type: Small molecule
- Molecular weight: 286.22
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 159.36
- LogP: -0.95
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.37

## 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 EC50; relation =; value 4020; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL484955
- Molecule type: Small molecule
- Molecular weight: 304.21
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 159.36
- LogP: -0.65
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Plasmodium falciparum Falcipain 2 at 500 nM by hemoglobin hydrolysis assay
- Assay organism: Plasmodium falciparum
- Target name: Falcipain 2
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: O=C([C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCCC1
- Properties:
- ChEMBL ID: CHEMBL3402976
- Molecule type: Small molecule
- Molecular weight: 348.4
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 57.69
- LogP: 2.52
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.8

## 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=C([C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL1729464
- Molecule type: Small molecule
- Molecular weight: 364.4
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 66.92
- LogP: 1.75
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.78

## 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: Antiproliferative activity against human K562 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)SC1=S
- Properties:
- ChEMBL ID: CHEMBL3401817
- Molecule type: Small molecule
- Molecular weight: 753.63
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 169.83
- LogP: 6.25
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7900; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S
- Properties:
- ChEMBL ID: CHEMBL3401816
- Molecule type: Small molecule
- Molecular weight: 743.08
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 126.69
- LogP: 7
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C\c2ccccn2)S/C(=N/c2ccccc2)N1Cc1ccncc1
- Properties:
- ChEMBL ID: CHEMBL4174223
- Molecule type: Small molecule
- Molecular weight: 372.45
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 58.45
- LogP: 4.28
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31000; units nM; pChEMBL 4.51

## Query Molecule B
- Canonical SMILES: Cc1ccc(/C=C2/S/C(=N/c3ccccc3)N(Cc3ccncc3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4174631
- Molecule type: Small molecule
- Molecular weight: 385.49
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 45.56
- LogP: 5.19
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HL60 cells at day 4 by MTS/PMS assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc([C@H]2/C=C\C[C@H](NC(=O)c3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL488689
- Molecule type: Small molecule
- Molecular weight: 458.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.64
- LogP: 5.05
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 54700; units nM; pChEMBL 4.26

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)N[C@H]2C/C=C\[C@H](c3ccc(OC)cc3)N(Cc3ccc(F)cc3)C(=O)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL486658
- Molecule type: Small molecule
- Molecular weight: 488.56
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.87
- LogP: 5.06
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Iodide sequestering activity in rat FRTL5 cells assessed as enhancement of intracellular iodide entrapment at 0.1 to 200 uM after 120 mins in dark by scintillation counting
- Assay organism: Rattus norvegicus
- Assay cell type: FRTL-5
- Target name: FRTL-5
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(c1ccccc1)c1ccc(C2=CSC3=NCCN23)cc1
- Properties:
- ChEMBL ID: CHEMBL474209
- Molecule type: Small molecule
- Molecular weight: 306.39
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.67
- LogP: 3.63
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.81

## 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: N#[N+]c1ccc(-c2ccc(C3=CSC4=NCCN34)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL480739
- Molecule type: Small molecule
- Molecular weight: 305.39
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.75
- LogP: 4.55
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.12
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of radiolabeled warfarin from human serum albumin site 1 in phosphate buffer at pH 7.4 upto 12 uM by fluorescence spectroscopy
- Assay organism: Homo sapiens
- Target name: Albumin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
- Properties:
- ChEMBL ID: CHEMBL12
- Preferred name: DIAZEPAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 284.75
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 32.67
- LogP: 3.15
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- 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: CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL101
- Preferred name: PHENYLBUTAZONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 308.38
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 40.62
- LogP: 3.79
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
- Assay organism: Homo sapiens
- Target name: NAD-dependent protein deacetylase sirtuin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cncc(OCc2cccc(NC(=O)C3CCCCC3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL3805244
- Molecule type: Small molecule
- Molecular weight: 353.42
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 94.31
- LogP: 3.28
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42400; units nM; pChEMBL 4.37

## Query Molecule B
- Canonical SMILES: NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4nccs4)cc3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL3804908
- Molecule type: Small molecule
- Molecular weight: 430.49
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 107.2
- LogP: 4.14
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK1/Cyclin B (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Cyclin-dependent kinase 1/cyclin B1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
- Properties:
- ChEMBL ID: CHEMBL3263773
- Molecule type: Small molecule
- Molecular weight: 370.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 107.2
- LogP: 2.68
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.69

## 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 3950; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: c1cnc2[nH]c(-c3cnnn3CCCc3c[nH]c4ncccc34)cc2c1
- Properties:
- ChEMBL ID: CHEMBL3763161
- Molecule type: Small molecule
- Molecular weight: 343.39
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.07
- LogP: 3.33
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human A549 cells assessed as fragmented nuclei at cytotoxic IC50 level after 24 hrs by Hoechst 33242 staining based confocal fluorescence microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1C(=O)C2(Cn3nncc3CO2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3616541
- Molecule type: Small molecule
- Molecular weight: 270.29
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.25
- LogP: 1.07
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.78

## 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: O=C1N(Cc2ccc(Br)cc2)c2ccc(Br)cc2C12Cn1nncc1CO2
- Properties:
- ChEMBL ID: CHEMBL3616548
- Molecule type: Small molecule
- Molecular weight: 490.16
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.25
- LogP: 3.78
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of biotinylated-THZ1 binding to CDK7 in human Jurkat cells assessed as reduction in cyclin H pull down at 500 nM preincubated for 6 hrs followed by biotinylated-THZ1 addition by Western blotting based pulldown assay
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Cyclin-dependent kinase 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1ccc(C(=O)N2CCCC(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL4644893
- Molecule type: Unknown
- Molecular weight: 553.71
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 117.43
- LogP: 5.34
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.29

## 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: C=CC(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4761637
- Molecule type: Unknown
- Molecular weight: 561.69
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 126.22
- LogP: 6.35
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1