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: Inhibition of TEV cleavage site-fused-GST tagged BRD4(BD1) (unknown origin) using SGRGK(Ac)CGK(Ac)-GLGK(Ac)GGAK(Ac)RHRKVG-peptide after 3 hrs by HTRF assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CN)cc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4289645
- Molecule type: Small molecule
- Molecular weight: 413.36
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 136
- LogP: 1.05
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25118.86; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2cccc(-c3ccccc3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4282793
- Molecule type: Small molecule
- Molecular weight: 515.6
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 118.85
- LogP: 3.1
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in Swiss Webster mouse assessed as reduction in hyperalgesia at 100 mg/kg, ip dosed 40 mins before CFA injection and measured 2 to 6 hrs post CFA stimulus
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@@]14O[C@]5([C@H]2C1=O)[C@@](O)(CC[C@H]1[C@H]4C[C@@H](O)[C@@]2(O)CC=CC(=O)[C@]12C)C(=O)O[C@@]35C
- Properties:
- ChEMBL ID: CHEMBL502427
- Preferred name: PHYSALIN D
- Molecule type: Small molecule
- Molecular weight: 544.55
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 165.89
- LogP: -0.28
- Rotatable bonds: 0
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.34

## 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: C[C@]12C(=O)C=CC=C1[C@@H](O)C[C@@H]1[C@@H]2CC[C@@]2(O)C(=O)O[C@@]3(C)[C@H]4C[C@]5(C)[C@@H](CO[C@@]16O[C@]23[C@H]5C6=O)C(=O)O4
- Properties:
- ChEMBL ID: CHEMBL1835434
- Preferred name: PHYSALIN G
- Molecule type: Small molecule
- Molecular weight: 526.54
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 145.66
- LogP: 0.53
- Rotatable bonds: 0
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute gastrolesivity in Wistar rat assessed as appearance of gastric lesions at 200 mg/kg, po after 5 hrs
- Assay organism: Rattus norvegicus
- Assay tissue: Stomach
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCNc1c(C(=O)N(CC)CC)c2nnc(C(C)C)n2c2ncccc12
- Properties:
- ChEMBL ID: CHEMBL516496
- Molecule type: Small molecule
- Molecular weight: 354.46
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.42
- LogP: 3.31
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.73

## 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: CCN(CC)C(=O)c1c(NCC(C)C)c2cccnc2n2c(C(C)C)nnc12
- Properties:
- ChEMBL ID: CHEMBL460711
- Molecule type: Small molecule
- Molecular weight: 382.51
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.42
- LogP: 3.95
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Mycolicibacterium smegmatis ATCC 700084 assessed as bacterial growth inhibition
- Assay organism: Mycolicibacterium smegmatis
- Target name: Mycolicibacterium smegmatis
- Target type: ORGANISM
- Target organism: Mycolicibacterium smegmatis

## Reference Molecule A
- Canonical SMILES: C[C@@]12CC3=C(C(=O)C=CC3=O)[C@@H]3OC(=O)[C@@]4(CC[C@@H]1O2)O[C@@H]34
- Properties:
- ChEMBL ID: CHEMBL5398237
- Molecular weight: 302.28
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 85.5
- LogP: 0.4
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.37

## 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: C[C@@]12Cc3c(O)ccc(O)c3[C@@H]3OC(=O)[C@@]4(CC[C@@H]1O2)O[C@@H]34
- Properties:
- ChEMBL ID: CHEMBL5417221
- Molecular weight: 304.3
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 91.82
- LogP: 1.33
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c2nn(C3CCCCC3O)nc2n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL100686
- Molecule type: Small molecule
- Molecular weight: 279.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 94.94
- LogP: -0.7
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.74

## 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 Ki; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: Cn1c(=O)c2nn[nH]c2n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL100345
- Molecule type: Small molecule
- Molecular weight: 181.16
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 85.57
- LogP: -1.64
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: Histamine H3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(Cn2ccc3ccccc32)cc1)N1CC[C@H](N2CCCC2)C1
- Properties:
- ChEMBL ID: CHEMBL602515
- Molecule type: Small molecule
- Molecular weight: 373.5
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 28.48
- LogP: 4
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(Cn2cnc3ccccc32)cc1)N1CC[C@@H](N2CCCC2)C1
- Properties:
- ChEMBL ID: CHEMBL605361
- Molecule type: Small molecule
- Molecular weight: 374.49
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 41.37
- LogP: 3.39
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 7.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
- Assay organism: Homo sapiens
- Target name: Receptor tyrosine-protein kinase erbB-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1C=CN3c1cccc(Cl)c1F
- Properties:
- ChEMBL ID: CHEMBL5572504
- Molecular weight: 423.88
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 61.36
- LogP: 4.6
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 113.6; units nM; pChEMBL 6.95

## Query Molecule B
- Canonical SMILES: CN1CCC[C@@H]1/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5591662
- Molecular weight: 591.12
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 92.27
- LogP: 7.26
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant HDAC1 expressed in baculovirus
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2cnc(N(CCOc3ccccc3)Cc3ccc(C(=O)NO)cc3)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL586040
- Molecule type: Small molecule
- Molecular weight: 459.57
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 74.69
- LogP: 5.32
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2300; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: Cc1ccc(OCCN(Cc2ccc(C(=O)NO)cc2)c2ncc(-c3ccc(C)cc3)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL584273
- Molecule type: Small molecule
- Molecular weight: 473.6
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 74.69
- LogP: 5.63
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 5.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CSNK1D (unknown origin) at 1 uM after 1 hr
- Assay organism: Homo sapiens
- Target name: Casein kinase I isoform delta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3099716
- Molecule type: Small molecule
- Molecular weight: 443.55
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.23
- LogP: 5.12
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.6

## 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: CC1(C)OC(=O)N(c2ccc(-c3cnc(N)c(-c4ncccn4)c3)cc2)[C@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3099720
- Molecule type: Small molecule
- Molecular weight: 437.5
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.23
- LogP: 5.26
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell cycle arrest in human MDA-MB-231 cells assessed as decrease in accumulation of cells at S phase at 10 uM incubated for 24 hrs by PI staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(C)c1NC(=O)COc1ccc2c(c1)CCC(=O)N2
- Properties:
- ChEMBL ID: CHEMBL5619470
- Molecular weight: 315.33
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.46
- LogP: 2.19
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.9

## 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: Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL5618815
- Molecular weight: 386.52
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 4.12
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DAMGO from mu opioid receptor of guinea pig brain membrane
- Assay organism: Cavia porcellus
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CC1(C)SSC[C@H](NC(=O)[C@@H]2NCC[C@@H]2c2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2111934
- Molecule type: Protein
- Molecular weight: 586.74
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 156.86
- LogP: 1.79
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CC1(C)SSC[C@H](NC(=O)[C@@H]2NCC[C@H]2c2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2111935
- Molecule type: Protein
- Molecular weight: 586.74
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 156.86
- LogP: 1.79
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of pBR322 cross-linking after irradiation at 20 mM at pH 5.5 by alkaline agarose gel assay
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cl.Cl.O=C(O)[C@@H]1CCCN1Cc1cc2ccccc2c(-c2c(O)c(CN3CCC[C@H]3C(=O)O)cc3ccccc23)c1O
- Properties:
- ChEMBL ID: CHEMBL394048
- Molecule type: Small molecule
- Molecular weight: 613.54
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 121.54
- LogP: 6.01
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.2

## 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
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: Cl.Cl.NCCCC[C@H](NCc1cc2ccccc2c(-c2c(O)c(CN[C@@H](CCCCN)C(=O)O)cc3ccccc23)c1O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL391771
- Molecule type: Small molecule
- Molecular weight: 675.65
- Heavy atoms: 46
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 191.16
- LogP: 5.26
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK2
- Target name: MAP kinase-activated protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1c2c(nc3ccccc13)C(=C1CCCC1)CC2
- Properties:
- ChEMBL ID: CHEMBL1996831
- Molecule type: Small molecule
- Molecular weight: 279.34
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.19
- LogP: 4.21
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3162.28; units nM; pChEMBL 5.5; comment active

## Query Molecule B
- Canonical SMILES: Cc1cccc(Nc2nccc(Nc3c(NC(C)C(C)(C)C)c(=O)c3=O)n2)c1
- Properties:
- ChEMBL ID: CHEMBL1969523
- Molecule type: Small molecule
- Molecular weight: 379.46
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 96.01
- LogP: 3.71
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant full-length N-terminal His-FLAG-tagged PRKG1 (unknown origin) expressed in baculovirus infected Sf9 insect cells incubated for 1 hr by TR-FRET assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: cGMP-dependent protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@H](N(C)CCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL4576489
- Molecule type: Unknown
- Molecular weight: 915.85
- Heavy atoms: 67
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 125.39
- LogP: 6.73
- Rotatable bonds: 17
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 85; units nM; pChEMBL 7.07

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@H](NCCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL4465866
- Molecule type: Unknown
- Molecular weight: 901.82
- Heavy atoms: 66
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 134.18
- LogP: 6.39
- Rotatable bonds: 17
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Streptococcus pyogenes MTCC 442 assessed as growth inhibition at 12.5 to 1000 ug/mL after 24 hrs by broth dilution assay
- Assay organism: Streptococcus pyogenes
- Target name: Streptococcus pyogenes
- Target type: ORGANISM
- Target organism: Streptococcus pyogenes

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1-c1cc(-c2nc3ccccc3[nH]2)nc(N)c1C#N
- Properties:
- ChEMBL ID: CHEMBL2430487
- Molecule type: Small molecule
- Molecular weight: 325.38
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.38
- LogP: 4.05
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.58

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cccc(-c2cc(-c3nc4ccccc4[nH]3)nc(N)c2C#N)c1
- Properties:
- ChEMBL ID: CHEMBL2430488
- Molecule type: Small molecule
- Molecular weight: 325.38
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.38
- LogP: 4.05
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0