jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in matured protein levels at cell surface after 18 to 24 hrs by luminescence assay
- Assay organism: Homo sapiens
- Target name: Cystic fibrosis transmembrane conductance regulator
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC1C[C@H](c2cccc(CO)c2)Oc2ccccc21)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
- Properties:
- ChEMBL ID: CHEMBL4094248
- Molecule type: Small molecule
- Molecular weight: 479.48
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.02
- LogP: 4.91
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: CC1(C)C[C@@H](NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)c2ccc(F)c(Cl)c2O1
- Properties:
- ChEMBL ID: CHEMBL4083915
- Molecule type: Small molecule
- Molecular weight: 453.84
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.79
- LogP: 5.25
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]-isradipine binding to L-type [Ca2+] channel of rat brain membranes
- Assay organism: Rattus norvegicus
- Target name: Voltage-gated L-type calcium channel
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL2051956
- Preferred name: DEXNIGULDIPINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 609.72
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 111.01
- LogP: 6.02
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.13

## 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 Ki; relation =; value 59.7; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2112411
- Molecule type: Small molecule
- Molecular weight: 341.41
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.63
- LogP: 3.2
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Rhodesain
- Target type: SINGLE PROTEIN
- Target organism: Trypanosoma brucei rhodesiense

## Reference Molecule A
- Canonical SMILES: Cc1ccc(/C(=N\NC(N)=S)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL261657
- Preferred name: THIOSEMICARBAZONE STANDARD
- Molecule type: Small molecule
- Molecular weight: 405.37
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 50.41
- LogP: 4.62
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44; units nM; pChEMBL 7.36

## Query Molecule B
- Canonical SMILES: COc1ccc2c3c([nH]c2c1)[C@@H](C=C(C)C)N1C[C@@H]2CCCN2C[C@@]1(O)[C@H]3O
- Properties:
- ChEMBL ID: CHEMBL2367464
- Molecule type: Small molecule
- Molecular weight: 383.49
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 71.96
- LogP: 2.7
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plasma kallikrein (h PK), thrombin and factor Xa were determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem., 40, 3091-3099 (1997)), using a microplate reader (Multiscan Ascent, Thermo Scientific) at 405 nm. The reactions to determine the inhibition of human plasmin and human plasma kallikrein were carried out at 25° C. in 200 μl 50 mM Tris×HCl buffer pH 8 (containing 0.15 M NaCl, 2% ethanol and inhibitor in appropriate concentrations) and 25 μl substrate solution. Reactions were started by addition of 50 μl of enzyme solution.
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)CNC(=O)Cc3cccc(c3)CC(=O)NCc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
- Properties:
- ChEMBL ID: CHEMBL3666821
- Molecule type: Small molecule
- Molecular weight: 813.98
- Heavy atoms: 59
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 212.44
- LogP: 3.08
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3000; units nM; pChEMBL 5.52; comment 276687

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)CNC(=O)Cc3ccccc3CC(=O)NCc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
- Properties:
- ChEMBL ID: CHEMBL3666822
- Molecule type: Small molecule
- Molecular weight: 813.98
- Heavy atoms: 59
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 212.44
- LogP: 3.08
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
- Assay tissue: Hippocampus
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)C(=O)N[C@@H]1C[C@@H]2c3cccc4c3C(=CC4)C[C@H]2N(C)C1
- Properties:
- ChEMBL ID: CHEMBL285341
- Molecule type: Small molecule
- Molecular weight: 339.48
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.58
- LogP: 3.24
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5.4; units nM; pChEMBL 8.27

## Query Molecule B
- Canonical SMILES: CCCN(CCC)[C@@H]1Cc2cccc3c2N(C1)C(=O)NC3
- Properties:
- ChEMBL ID: CHEMBL24110
- Molecule type: Small molecule
- Molecular weight: 287.41
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.58
- LogP: 2.76
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 8.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus subtilis at 300 ug/disk by disk diffusion assay
- Assay organism: Bacillus subtilis
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: CCOc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL499585
- Preferred name: PHENETOLE
- Molecule type: Small molecule
- Molecular weight: 122.17
- Heavy atoms: 9
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 9.23
- LogP: 2.09
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cccc(/C=C/c2ccc(O[Si](C)(C)C(C)(C)C)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL477731
- Molecule type: Small molecule
- Molecular weight: 340.54
- Heavy atoms: 24
- Hydrogen bond acceptors: 2
- TPSA: 18.46
- LogP: 6.25
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at VDR in rat ROS 17/2.8 cells assessed as transcriptional activation of 24-hydroxylase gene promoter after 16 hrs by luciferase reporter gene assay
- Assay organism: Rattus norvegicus
- Target name: Vitamin D3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C=C1[C@H](O)CC(=C/C=C/C[C@H](C)C[C@@H](C)CCCC(C)(C)O)C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL456835
- Molecule type: Small molecule
- Molecular weight: 350.54
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 4.53
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: C=C1[C@H](O)CC(=C/C=C/CCC[C@@H](C)CCCC(C)(C)O)C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL456003
- Molecule type: Small molecule
- Molecular weight: 336.52
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 4.29
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % residual kinase activity
- Label type: binary
- Binary semantics: activity
- Target name: NUAK family SNF1-like kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4445670
- Preferred name: BAY-885
- Molecule type: Unknown
- Molecular weight: 515.54
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 100.71
- LogP: 3.28
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.53

## 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 % residual kinase activity; relation =; value 101; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCc1ccccc1C(=O)Nc1n[nH]c2c(C)c(F)c(C3C(C#N)=C(C)N(C)C(C)=C3C#N)cc12
- Properties:
- ChEMBL ID: CHEMBL4580220
- Preferred name: BAY-3827
- Molecule type: Unknown
- Molecular weight: 468.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 108.6
- LogP: 5.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCO5)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL2419760
- Molecule type: Small molecule
- Molecular weight: 377.83
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.27
- LogP: 5.19
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 950; units nM; pChEMBL 6.02

## Query Molecule B
- Canonical SMILES: Cl.c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCCCO5)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL2419762
- Molecule type: Small molecule
- Molecular weight: 405.89
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.27
- LogP: 5.62
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Oku cells assessed as growth inhibition after 72 hrs by Cell Titer Glo assay
- Assay organism: Homo sapiens
- Assay cell type: Oku
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2[nH]oc(=O)c2Cc2c(O)ccc3cc(Br)ccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3233749
- Molecule type: Small molecule
- Molecular weight: 410.27
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.23
- LogP: 5.16
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: COc1cc2ccccc2c(Cc2c(-c3ccc(C)cc3)[nH][nH]c2=O)c1O
- Properties:
- ChEMBL ID: CHEMBL3233742
- Molecule type: Small molecule
- Molecular weight: 360.41
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.11
- LogP: 4.14
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
- Assay organism: Homo sapiens
- Target name: Interleukin-1 receptor-associated kinase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc(C4CCCOC4)c23)CC1
- Properties:
- ChEMBL ID: CHEMBL4061227
- Molecule type: Small molecule
- Molecular weight: 343.48
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 66.07
- LogP: 3.14
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: Cc1csc2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c12
- Properties:
- ChEMBL ID: CHEMBL4079819
- Molecule type: Small molecule
- Molecular weight: 290.44
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 41.05
- LogP: 3.28
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERG expressed in HEK293 cells by patch clamp method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
- Properties:
- ChEMBL ID: CHEMBL4094163
- Molecule type: Small molecule
- Molecular weight: 574.73
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 134.23
- LogP: 5.36
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 186; units nM; pChEMBL 6.73

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL17157
- Preferred name: TERFENADINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 471.69
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 6.45
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human partially inactivated NaV 1.5 channel expressed in HEK293 cells by manual whole cell patch clamp assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium channel protein type 5 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL2011947
- Molecule type: Small molecule
- Molecular weight: 313.75
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.95
- LogP: 3.64
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: Nc1cncc(Nc2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL2010816
- Molecule type: Small molecule
- Molecular weight: 362.31
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 82.29
- LogP: 4.49
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human KLK14 expressed in Spodoptera frugiperda Sf9 cells using Boc-QAR-MCA as susbtrate measured every 60 secs for 10 mins by fluorescence based assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Kallikrein-14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4575658
- Molecule type: Unknown
- Molecular weight: 1672.87
- Heavy atoms: 118
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 22
- TPSA: 608.25
- LogP: -4.79
- Rotatable bonds: 18
- Ring count: 10
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4456620
- Molecule type: Unknown
- Molecular weight: 1633.84
- Heavy atoms: 115
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 22
- TPSA: 592.46
- LogP: -5.27
- Rotatable bonds: 18
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 7.1