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 recombinant human TYK2 using GGMEDIYFEFMGGKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
- 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: O=C(Nc1nc2cccc(C3=CCC(NC(=O)C4CC4(F)F)CC3)n2n1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL5184857
- Molecular weight: 401.42
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.39
- LogP: 2.79
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 73; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: N#CCN1CC2(CCC(c3cccc4nc(NC(=O)C5CC5)nn34)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL5196106
- Molecular weight: 364.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 86.32
- LogP: 2.56
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at rat GPR119 by HTRF cAMP assay
- Assay organism: Rattus norvegicus
- Target name: Glucose-dependent insulinotropic receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3ccc(S(C)(=O)=O)cc3F)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL3598083
- Molecule type: Small molecule
- Molecular weight: 471.59
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 82.14
- LogP: 4.34
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 61; units nM; pChEMBL 7.21

## Query Molecule B
- Canonical SMILES: CCC(F)(F)C(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL3598104
- Molecule type: Small molecule
- Molecular weight: 461.53
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 98.69
- LogP: 2.62
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for inhibition activity against human thrombin (FIIa)
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(F)c(N(C)c2cccc(C(=N)N)c2)nc(N(C)c2cccc(C(=N)N)c2)c1F
- Properties:
- ChEMBL ID: CHEMBL49958
- Molecule type: Small molecule
- Molecular weight: 423.47
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 119.11
- LogP: 3.77
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 360; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc(Oc2cccc(Oc3ccc(C(=N)N)cc3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL48199
- Molecule type: Small molecule
- Molecular weight: 346.39
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 118.2
- LogP: 3.84
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human PPAR alpha
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL300026
- Molecule type: Small molecule
- Molecular weight: 495.57
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 73.86
- LogP: 6.44
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.31

## 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; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)(Oc1ccccc1OCCCOc1ccc(Oc2ccc(F)cc2)cc1Cl)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL426484
- Molecule type: Small molecule
- Molecular weight: 474.91
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 74.22
- LogP: 6.36
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human NCI-H1299 cells after 72 hrs by CCK8 or SRB assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1299
- Target name: NCI-H1299
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-n2nc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
- Properties:
- ChEMBL ID: CHEMBL4451357
- Molecule type: Unknown
- Molecular weight: 541.7
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.6
- LogP: 4.18
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.53

## 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: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL1957266
- Molecule type: Small molecule
- Molecular weight: 457
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.37
- LogP: 5.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human ES5 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: ES5
- Target name: ES5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL803
- Preferred name: CYTARABINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 243.22
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.83
- LogP: -2.56
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 242.9; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL64925
- Preferred name: MG-132
- Molecule type: Protein
- Molecular weight: 475.63
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.6
- LogP: 3.59
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in ICR mouse urinary bladder at 8 to 11 MBq, iv by PET/CT imaging method
- Assay organism: Mus musculus
- Assay tissue: Urinary bladder
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCN(c1ccc(OCC(C)C[18F])c(C(C)C)c1)c1ccc(C(=O)O)cn1
- Properties:
- ChEMBL ID: CHEMBL3425830
- Molecule type: Small molecule
- Molecular weight: 373.46
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.66
- LogP: 5.05
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: CCN(c1ccc(C(C)C)c(OCC(C)C[18F])c1)c1ccc(C(=O)O)cn1
- Properties:
- ChEMBL ID: CHEMBL3425829
- Molecule type: Small molecule
- Molecular weight: 373.46
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.66
- LogP: 5.05
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Inhibition Assay: KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Stürzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human KLK1 (Callbiochem) was incubated at 37° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
- Target name: Kallikrein-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCc1ccc(CNC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)N(CCC(N)=O)CC(=O)CC2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3952562
- Molecule type: Small molecule
- Molecular weight: 561.55
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 118.52
- LogP: 4.4
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.32

## 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 IC50; relation =; value 10000; units nM; pChEMBL 5; comment 355993

## Query Molecule B
- Canonical SMILES: CN[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCc1ccc(CN)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL3906099
- Molecule type: Small molecule
- Molecular weight: 537.51
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 96.25
- LogP: 4.49
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of beta-hematin formation after 5 to 6 hrs by pyridine-ferrichrome detergent-mediated assay
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNc1cc(Cl)cc2nc3c4ccccc4n(CCN4CCCC4)c3cc12
- Properties:
- ChEMBL ID: CHEMBL3401308
- Molecule type: Small molecule
- Molecular weight: 464.06
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 36.33
- LogP: 5.85
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 98200; units nM; pChEMBL 4.01

## Query Molecule B
- Canonical SMILES: Clc1cc(NCCN2CCCC2)c2cc3c(nc2c1)c1cc(Cl)ccc1n3CCN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL3401315
- Molecule type: Small molecule
- Molecular weight: 496.49
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 36.33
- LogP: 6.25
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human cathepsin L
- Assay organism: Homo sapiens
- Target name: Procathepsin L
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL401175
- Molecule type: Small molecule
- Molecular weight: 499.56
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 118.36
- LogP: 2.97
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 63060; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL399359
- Molecule type: Small molecule
- Molecular weight: 589.68
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 118.36
- LogP: 4.58
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to wild type human KOR assessed as inhibition constant
- Assay organism: Homo sapiens
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCCCc2ccccc2)[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL5405541
- Molecular weight: 419.52
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59
- LogP: 3.4
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.3; units nM; pChEMBL 9.52

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
- Properties:
- ChEMBL ID: CHEMBL445332
- Preferred name: SALVINORIN A
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 432.47
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 109.11
- LogP: 3
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human thrombin at 55 uM
- Assay organism: Homo sapiens
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)n(C(=O)c2ccccc2C(=O)O)n1
- Properties:
- ChEMBL ID: CHEMBL244063
- Molecule type: Small molecule
- Molecular weight: 244.25
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.19
- LogP: 1.89
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.88

## 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: COc1ccc(C(=O)n2nc(C)c(Br)c2C)cc1
- Properties:
- ChEMBL ID: CHEMBL242358
- Molecule type: Small molecule
- Molecular weight: 309.16
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 44.12
- LogP: 2.96
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DPP4 by continuous fluorimetric assay
- Target name: Dipeptidyl peptidase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1
- Properties:
- ChEMBL ID: CHEMBL557851
- Molecule type: Small molecule
- Molecular weight: 461.56
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.57
- LogP: 1.91
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 77; units nM; pChEMBL 7.11

## Query Molecule B
- Canonical SMILES: N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)C1CC1)Cc1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL560184
- Molecule type: Small molecule
- Molecular weight: 399.94
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.5
- LogP: 1.67
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human HDAC9 using fluorogenic substrate preincubated for 3 hrs followed by substrate addition and measured after 30 mins by fluorescence analysis
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(-c2cn(C[S+]([O-])c3ccccc3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5400421
- Molecular weight: 499.62
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.89
- LogP: 5.27
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.23

## 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: Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(-c2cn(CCc3ccccn3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5411914
- Molecular weight: 466.57
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98.72
- LogP: 5.15
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PXF 1752L cells by propidium iodide staining
- Assay organism: Homo sapiens
- Assay cell type: PXF 1752L
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCC/C=C\N(NC(=O)COC)C(=O)CCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL1834207
- Preferred name: HYDRAZIDOMYCIN A
- Molecule type: Small molecule
- Molecular weight: 452.72
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.64
- LogP: 7.46
- Rotatable bonds: 22
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1190; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: CCCCCCC/C=C\CCCCC/C=C\N(NC(=O)COC)C(=O)CCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL1834208
- Preferred name: HYDRAZIDOMYCIN B
- Molecule type: Small molecule
- Molecular weight: 478.76
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.64
- LogP: 8.01
- Rotatable bonds: 23
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 4.9