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 CEM cells after 3 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@@H]1OC[C@H](n2cc(C)c(=O)[nH]c2=O)O1
- Properties:
- ChEMBL ID: CHEMBL477632
- Molecule type: Small molecule
- Molecular weight: 270.24
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.62
- LogP: -0.72
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 99400; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL129
- Preferred name: ZIDOVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.08
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCC(C)C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@H]4CC(CO)=C[C@H]3[C@@H]1C2(C)C
- Properties:
- ChEMBL ID: CHEMBL3400661
- Molecule type: Small molecule
- Molecular weight: 432.56
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.06
- LogP: 2.41
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9800; units nM; pChEMBL 5.01

## Query Molecule B
- Canonical SMILES: C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)C(C)CC
- Properties:
- ChEMBL ID: CHEMBL2375786
- Molecule type: Small molecule
- Molecular weight: 530.66
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 130.36
- LogP: 3.04
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Disintegrin and metalloproteinase domain-containing protein 17
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)[C@H](O)[C@@H](O)C(=O)NCCc1cccs1
- Properties:
- ChEMBL ID: CHEMBL597340
- Molecule type: Small molecule
- Molecular weight: 286.35
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 89.87
- LogP: -0.78
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.64

## 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: O=C(NCc1ccc(Cc2ccc(Cl)cc2)s1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1779597
- Molecule type: Small molecule
- Molecular weight: 533.48
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 89.87
- LogP: 4.35
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
- Assay organism: Homo sapiens
- Assay cell type: Erythrocyte
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5558447
- Molecular weight: 416.87
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.88
- LogP: 4.26
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1161; units nM; pChEMBL 5.93

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL502
- Preferred name: DONEPEZIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 379.5
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 4.36
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Pseudomonas aeruginosa by broth microdilution method
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: CN1CCN(/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(F)c(F)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4241894
- Molecule type: Small molecule
- Molecular weight: 425.44
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.96
- LogP: 3.1
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.64

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(-n2cc(/C=N/Nc3cc(F)ccc3F)c(-c3ccc(F)c(F)c3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4239468
- Molecule type: Small molecule
- Molecular weight: 454.38
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.51
- LogP: 5.24
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrofilament activity in human HCT116 cells assessed as total loss of microfilament network at 0.5 uM by rhodamine-phalloidin staining
- 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/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1
- Properties:
- ChEMBL ID: CHEMBL257166
- Preferred name: JASPAMIDE
- Molecule type: Small molecule
- Molecular weight: 709.68
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 140.83
- LogP: 5.7
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- 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

## Query Molecule B
- Canonical SMILES: C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)c(O)c2)NC(=O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1
- Properties:
- ChEMBL ID: CHEMBL1765405
- Molecule type: Small molecule
- Molecular weight: 725.68
- Heavy atoms: 48
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 161.06
- LogP: 5.41
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human 20S immunoproteasome beta 1 subunit caspase-like activity using fluorogenic peptide Ac-nLPnLD-AMC as substrate in presence of PA28alpha incubated for 1 to 2 hrs by fluorescence microplate reader assay
- Assay organism: Homo sapiens
- Target name: Proteasome subunit beta type-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)B(O)O
- Properties:
- ChEMBL ID: CHEMBL4781914
- Molecule type: Unknown
- Molecular weight: 341.22
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 118.97
- LogP: -0.96
- Rotatable bonds: 7
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)B(O)O
- Properties:
- ChEMBL ID: CHEMBL4749043
- Molecule type: Unknown
- Molecular weight: 375.23
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 118.97
- LogP: -0.76
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MECL1 in human PBMC at 250 nM by ELISA
- Assay organism: Homo sapiens
- Target name: Proteasome subunit beta type-10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
- Properties:
- ChEMBL ID: CHEMBL3237875
- Molecule type: Protein
- Molecular weight: 580.68
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 138.6
- LogP: 0.64
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.28

## 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: Cc1ccc(CC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)CN2CCCCCC2)C(=O)[C@@]2(C)CO2)cc1
- Properties:
- ChEMBL ID: CHEMBL4452892
- Molecule type: Unknown
- Molecular weight: 632.85
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 120.14
- LogP: 3.9
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SW480 cells after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SW480
- Target name: SW480
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C=C(C(=O)/C=C/c2cccc(OC)c2OC)C(=O)/C=C/c2cccc(OC)c2OC)cc(Br)c1O
- Properties:
- ChEMBL ID: CHEMBL2063996
- Molecule type: Small molecule
- Molecular weight: 609.47
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 100.52
- LogP: 6.15
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 260; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: COc1ccc(OC)c(/C=C/C(=O)C(=Cc2ccc(O)c(F)c2)C(=O)/C=C/c2cc(OC)ccc2OC)c1
- Properties:
- ChEMBL ID: CHEMBL2064001
- Molecule type: Small molecule
- Molecular weight: 518.54
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 91.29
- LogP: 5.51
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LPS-indued NF-kappaB activation in mouse RAW264.7 cells preincubated for 30 mins followed by LPS stimulation and measured after 10 hrs by luciferase assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C[C@]1(C)C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)C
- Properties:
- ChEMBL ID: CHEMBL4860231
- Molecule type: Unknown
- Molecular weight: 248.32
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 2.23
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14100; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O
- Properties:
- ChEMBL ID: CHEMBL448297
- Preferred name: SAKURANETIN
- Molecule type: Small molecule
- Molecular weight: 286.28
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 2.81
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of c-src S345C mutant by radioactive phosphotransfer assay
- Assay organism: Homo sapiens
- Target name: Proto-oncogene tyrosine-protein kinase Src
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1ccc2ncnc(Nc3ccc4ccccc4c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL1221769
- Molecule type: Small molecule
- Molecular weight: 340.39
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.91
- LogP: 4.65
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 852; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL1221699
- Molecule type: Small molecule
- Molecular weight: 290.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.91
- LogP: 3.5
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biochemical JAK and Off-Target Kinase Assays: A panel of four LanthaScreen JAK biochemical assays (JAKL 2, 3 and Tyk2) were carried in a common kinase reaction buffer (50 mM HEPES, pH 7.5, 0.01% Brij-35, 10 mM MgCl2, and 1 mM EGTA). Recombinant GST-tagged JAK enzymes and a GFP-tagged STAT1 peptide substrate were obtained from Life Technologies. Serially diluted compounds were pre-incubated with each of the four JAK enzymes and the substrate in white 384-well microplates (Corning) at ambient temperature for 1 h. ATP was subsequently added to initiate the kinase reactions in 10 μL total volume, with 1% DMSO. The final enzyme concentrations for JAKL 2, 3 and Tyk2 are 4.2 nM, 0.1 nM, 1 nM, and 0.25 nM respectively; the corresponding Km ATP concentrations used are 25 μM, 3 μM, 1.6 μM, and 10 μM; while the substrate concentration is 200 nM for all four assays. Kinase reactions were allowed to proceed for 1 hour at ambient temperature before a 10 μL preparation of EDTA (10 mM final concentration) and Tb-anti-pSTAT1 (pTyr701) antibody (Life Technologies, 2 nM final concentration) in TR-FRET dilution buffer (Life Technologies) was added. The plates were allowed to incubate at ambient temperature for 1 h before being read on the EnVision reader (Perkin Elmer). Emission ratio signals (520 nm/495 nm) were recorded and utilized to calculate the percent inhibition values based on DMSO and background controls.
- Assay organism: Homo sapiens
- Target name: Non-receptor tyrosine-protein kinase TYK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C3CN(C)C3)C4)n[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL5973885
- Molecular weight: 446.53
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 84.07
- LogP: 3.7
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.55; units nM; pChEMBL 9.26; comment 557200

## Query Molecule B
- Canonical SMILES: CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C3CN(CCC#N)C3)C4)n[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL5897599
- Molecular weight: 485.57
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 107.86
- LogP: 3.98
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 9.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in ICR mouse assessed as inhibition of carrageenan-induced paw edema at 10 mg/kg, ip administered 30 mins before carrageenan challenge measured after 3 hrs by plethysmometer analysis
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL294740
- Preferred name: SCLAREOL
- Molecule type: Small molecule
- Molecular weight: 308.51
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 4.7
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.74

## 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: COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL6
- Preferred name: INDOMETHACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.79
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.53
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Effective concentration against HIV-1 replication in H9 lymphocytic cells; No suppression
- Assay organism: Homo sapiens
- Assay cell type: H9
- Target name: H9
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(C)c(O)c2c(c1C)O[C@H](c1ccccc1)CC2=O
- Properties:
- ChEMBL ID: CHEMBL53343
- Molecule type: Small molecule
- Molecular weight: 298.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 3.72
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.92

## 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 EC50; units ug.mL-1; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1c(O)c(C=O)c2c(c1O)C(=O)C[C@@H](c1ccccc1)O2
- Properties:
- ChEMBL ID: CHEMBL53664
- Molecule type: Small molecule
- Molecular weight: 298.29
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 2.93
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0