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 Assay: The enzymatic activity of FLT3 was determined using the Z-Lyte assay kit from Invitrogen (Invitrogen cat #PV3191). The assay was performed using the recommended manufacturer's instructions with 117.5 uM ATP and 1 nM FLT3 (Invitrogen cat #PV3182). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS).
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4440053
- Molecule type: Unknown
- Molecular weight: 493.61
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 82.28
- LogP: 4.8
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 550; units nM; pChEMBL 6.26; comment 748959

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N(C)CCN(C)C)cc4)n[nH]c3c1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL5953937
- Molecular weight: 481.6
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 73.49
- LogP: 4.61
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug metabolism in Sprague-Dawley rat RBC assessed as BFBTS formation by HPLC analysis
- Assay organism: Rattus norvegicus
- Assay cell type: Erythrocyte
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Fc1ccc(CS)cc1
- Properties:
- ChEMBL ID: CHEMBL1224558
- Molecule type: Small molecule
- Molecular weight: 142.2
- Heavy atoms: 9
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 0
- LogP: 2.26
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.57

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text metabolite_not_detected

## Query Molecule B
- Canonical SMILES: Fc1ccc(CSSCc2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3527301
- Molecule type: Small molecule
- Molecular weight: 282.38
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 0
- LogP: 5.05
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Bactericidal activity in antibiotic-resistant Staphylococcus aureus ATCC 700699 assessed as reduction in viable cell count at 4 times of MIC measured upto 24 hrs by time kill assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(-n2cc(CNc3cc(Br)cc(C(F)(F)F)c3)c(-c3cccc(F)c3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5436850
- Molecular weight: 534.31
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.15
- LogP: 6.77
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.27

## 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=C(O)c1ccc(-n2cc(CNc3ccc(Cl)c(C(F)(F)F)c3)c(-c3cccc(F)c3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5419842
- Molecular weight: 489.86
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.15
- LogP: 6.66
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro cytotoxicity against A172 human tumor cell lines.
- Assay organism: Homo sapiens
- Assay cell type: A 172
- Target name: A 172
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccc1)OCCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL166173
- Molecule type: Small molecule
- Molecular weight: 483.48
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.75
- LogP: 3.31
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: CC(=O)OCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL354031
- Molecule type: Small molecule
- Molecular weight: 392.37
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 107.72
- LogP: 1.23
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Affinity for Dopamine receptor D2 using [3H]YM-09151-2 was carried out on bovine retinal membrane preparations (low-affinity)
- Assay organism: Bos taurus
- Assay tissue: Retina
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CCCN1CCCC(C2CCCCC2C)C1.Cl
- Properties:
- ChEMBL ID: CHEMBL538486
- Molecule type: Small molecule
- Molecular weight: 259.86
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 4.36
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.73

## 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 Ki; relation =; value 43200; units nM; pChEMBL 4.37

## Query Molecule B
- Canonical SMILES: CCCN1CCCC(c2cccc(C)c2)C1.Cl
- Properties:
- ChEMBL ID: CHEMBL544000
- Molecule type: Small molecule
- Molecular weight: 253.82
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 4.01
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC3=O)nc1
- Properties:
- ChEMBL ID: CHEMBL470791
- Molecule type: Small molecule
- Molecular weight: 433.54
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.35
- LogP: 3.36
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 48; units nM; pChEMBL 7.32

## Query Molecule B
- Canonical SMILES: Nc1ccc(-c2ccc(F)cc2)c(F)c1NC(=O)N1CCCC1
- Properties:
- ChEMBL ID: CHEMBL5887471
- Molecular weight: 317.34
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.36
- LogP: 3.84
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 6.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Aspergillus fumigatus ATCC 26934 by agar dilution method
- Assay organism: Aspergillus fumigatus
- Target name: Aspergillus fumigatus
- Target type: ORGANISM
- Target organism: Aspergillus fumigatus

## Reference Molecule A
- Canonical SMILES: CC(C)C(=O)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL480859
- Molecule type: Small molecule
- Molecular weight: 198.26
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 3.68
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.67

## 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(C)(C)C(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL479495
- Molecule type: Small molecule
- Molecular weight: 162.23
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 2.92
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]CCK8S from human CCK2R
- Assay organism: Homo sapiens
- Target name: Gastrin/cholecystokinin type B receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2nccnc12)N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL261682
- Molecule type: Small molecule
- Molecular weight: 475.37
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 92.26
- LogP: 3.82
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 63.1; units nM; pChEMBL 7.2

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2ncccc12)N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL386976
- Molecule type: Small molecule
- Molecular weight: 474.38
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 79.37
- LogP: 4.42
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal 6His-tagged BRD4-BD1 Y390A mutant (1 to 477 residue) expressed in Escherichia coli incubated for 30 mins by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(CC3CCOCC3)c12
- Properties:
- ChEMBL ID: CHEMBL4859880
- Molecule type: Unknown
- Molecular weight: 408.46
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 95.17
- LogP: 3.58
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@H](C)c3ccccn3)c12
- Properties:
- ChEMBL ID: CHEMBL2017291
- Molecule type: Small molecule
- Molecular weight: 415.45
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 98.83
- LogP: 4.16
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of p38 alpha (unknown origin) using Ser/Thr 15 as substrate incubated for 1 hr in presence of ATP by Z'-Lyte assay
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL406845
- Molecule type: Small molecule
- Molecular weight: 301.78
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.62
- LogP: 3.48
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4230; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)NCCCNc2nccc(-c3[nH]c(-c4ccccc4)nc3-c3ccc(F)c(O)c3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4779919
- Molecule type: Unknown
- Molecular weight: 558.64
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 132.89
- LogP: 5.13
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PubChem BioAssay. GLP1 secretion from NCI-H716 cells-IC50. (Class of assay: confirmatory)
- Assay cell type: NCI-H716
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL404849
- Preferred name: SULOCTIDIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 337.57
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 32.26
- LogP: 5.56
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13029.78; units nM; pChEMBL 4.88; comment inactive

## Query Molecule B
- Canonical SMILES: Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL849
- Preferred name: TRICLOSAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 289.54
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 5.14
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 4.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Bacterial Biotransformation
- Label type: binary
- Binary semantics: metabolized
- Assay description: The drug is tested on WLS-398 corresponding to human gut metagenome with ENA study accession number: PRJEB37062 and ENA sample accession number: ERS12561797 for biotransformation under anaerobic condition. The drug concentrations were measured over 9 timepoints collected between 0 and 24 hours of incubation by liquid-chromatography-coupled mass spectrometry (LC–MS)
- Assay organism: human gut metagenome
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
- Properties:
- ChEMBL ID: CHEMBL1220
- Preferred name: TINIDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 247.28
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 95.1
- LogP: 0.53
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.56

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

## Reference Molecule A Other ChEMBL Evidence
- type Bacterial Biotransformation; text Compound metabolized; comment Biotransformation Occurred For Drug Tinidazole, Within Community, Wls-398, Surpassing Drug Threshold Of 2.69 log2 fold change And Decreasing Over Time With A Biotransformation Rate Of -0.17.

## Query Molecule B
- Canonical SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O.O.O=S(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL2359966
- Preferred name: QUININE SULFATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 782.96
- Heavy atoms: 55
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 228.78
- LogP: 4.04
- Rotatable bonds: 8
- Ring count: 10
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Noncovalent binding affinity to wild type TTR T4 site assessed as fibril formation at 7.2 uM after 72 hrs at pH 4.4 by RP-HPLC analysis
- Target name: Transthyretin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(/C=C/c2cccc(C(=O)O)c2)cc(C)c1O
- Properties:
- ChEMBL ID: CHEMBL442167
- Molecule type: Small molecule
- Molecular weight: 268.31
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 3.88
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- 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: Cc1cc(/C=C/c2ccccc2)cc(C)c1O
- Properties:
- ChEMBL ID: CHEMBL55960
- Molecule type: Small molecule
- Molecular weight: 224.3
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 4.18
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Chromogenic Enzyme Activity Assays: In general, proteolytic activity was tested by monitoring the cleavage of the specific chromogenic substrate at 405 nm wavelength for 60 or 120 minutes in a Tecan Spark M10 or Tecan Genios Pro plate reader at 37° C. After optimization of assay conditions, every enzyme was tested in 100 μL final volume with 500 μM chromogenic substrate. Where applicable, inhibitor and enzyme were pre-incubated for 10 minutes in the buffer at 37° C. before substrate addition. Compounds were pre-solved in DMSO and used in the assays with a final DMSO concentration of 3% (v/v). n order to determine KM values, the assays were performed as described but with differing substrate concentrations (10 μM to 4 mM). Specific activity was calculated and plotted against substrate concentrations in GraphPad Prism 5 software. Michaelis-Menten (software built-in) analysis was used to calculate the KM values. In order to determine IC50 and Ki values, enzyme assays were performed with differing inhibitor concentrations (2.5 nM to 20/200 μM), specific activities were calculated, and plotted against log inhibitor concentrations in GraphPad Prism 5 software. One siteFit Ki and One siteFit log IC50 (software built-in) analysis were used to calculate IC50 and Ki values.
- Target name: Serine protease HTRA1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](C2CC2)NC(=O)[C@@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)[C@H](C)NC(=O)OCc2ccccc2)[C@@H](C)OC1=O
- Properties:
- ChEMBL ID: CHEMBL5896144
- Molecular weight: 1105.69
- Heavy atoms: 79
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 270.98
- LogP: 3.25
- Rotatable bonds: 15
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6300; units nM; pChEMBL 5.2; comment 1102289

## Query Molecule B
- Canonical SMILES: CC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N[C@@H](C2CC2)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](CCCNC(N)=O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL5926655
- Molecular weight: 1005.14
- Heavy atoms: 72
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 13
- TPSA: 326.1
- LogP: -0.42
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.16