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: Compound was evaluated for its 50 percent inhibitory concentration against human Coagulation factor VII
- Target name: Coagulation factor VII
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)CN(NC(=O)OC(C)(C)C)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(=O)NCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL326462
- Molecule type: Small molecule
- Molecular weight: 645.76
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 224.61
- LogP: 0.7
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18000; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: CC(=O)NN(Cc1ccccc1)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(=O)NCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL264389
- Molecule type: Small molecule
- Molecular weight: 605.74
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 189.08
- LogP: 1.34
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at FXR expressed in african green monkey CV1 cells by luciferase reporter transient transfection assay
- Assay cell type: CV-1
- Target name: Bile acid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(C(=O)O)cccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL476302
- Molecule type: Small molecule
- Molecular weight: 532.42
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.56
- LogP: 8.87
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 68; units nM; pChEMBL 7.17

## Query Molecule B
- Canonical SMILES: CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3ccc(C(=O)O)cc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL514398
- Molecule type: Small molecule
- Molecular weight: 532.42
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.56
- LogP: 8.87
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDE4D (unknown origin)
- Assay organism: Homo sapiens
- Target name: 3',5'-cyclic-AMP phosphodiesterase 4D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21
- Properties:
- ChEMBL ID: CHEMBL275084
- Preferred name: ISOBUTYLMETHYLXANTHINE
- Molecule type: Small molecule
- Molecular weight: 222.25
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.68
- LogP: 0.08
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31000; units nM; pChEMBL 4.51

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1cccc(-c2ccn(C(Cc3cc[n+]([O-])cc3)c3ccc(OC(F)F)c(OCC4CC4)c3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL4534321
- Molecule type: Unknown
- Molecular weight: 534.56
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 92.32
- LogP: 5.36
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 9.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to GST-PPAR-gamma LBP (unknown origin) at 1 uM after 24 hrs by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1cnc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL3740002
- Molecule type: Small molecule
- Molecular weight: 409.39
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.02
- LogP: 2.85
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.7

## 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(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL3740264
- Molecule type: Small molecule
- Molecular weight: 408.4
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.13
- LogP: 3.46
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A375 cells harboring BRAF V600E mutant after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A-375
- Target name: A-375
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc(C(=O)Nc2ccc3[nH]ncc3c2)c1)c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4228094
- Molecule type: Small molecule
- Molecular weight: 390.83
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 86.88
- LogP: 4.72
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- 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 9870; units nM; pChEMBL 5.01

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc(C(=O)Nc2ccc3[nH]ccc3c2)c1)c1ccc(Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4228325
- Molecule type: Small molecule
- Molecular weight: 447.49
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.22
- LogP: 6.46
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)[C@@H]1C[C@H]2CC[C@@H](C1)O2
- Properties:
- ChEMBL ID: CHEMBL3827611
- Molecule type: Small molecule
- Molecular weight: 340.4
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 64.35
- LogP: 3.97
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 519; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
- Properties:
- ChEMBL ID: CHEMBL235842
- Molecule type: Small molecule
- Molecular weight: 351.43
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 84.22
- LogP: 4.21
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 8.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CRAF Y340E/Y341E mutant (unknown origin) using human MEK1 K97R mutant as substrate pretreated for 30 mins followed by substrate addition measured after 40 mins by alphascreen assay
- Assay organism: Homo sapiens
- Target name: RAF proto-oncogene serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccnc(N2CCOCC2)c1
- Properties:
- ChEMBL ID: CHEMBL3912148
- Molecule type: Small molecule
- Molecular weight: 441.45
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 5.16
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.2; units nM; pChEMBL 9.7

## Query Molecule B
- Canonical SMILES: Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC(C)C)c(N2CCOCC2)c1
- Properties:
- ChEMBL ID: CHEMBL3902816
- Molecule type: Small molecule
- Molecular weight: 500.52
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.58
- LogP: 5.35
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 9.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity against mouse at 30 mg/kg, ip after 0.5 hrs by rotarod ataxia test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Fc1ccc(Oc2ccc3nncn3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1087987
- Molecule type: Small molecule
- Molecular weight: 230.2
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.31
- LogP: 2.06
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.68

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-toxic

## Query Molecule B
- Canonical SMILES: CCCCCCCOc1ccc2nncn2n1
- Properties:
- ChEMBL ID: CHEMBL1086976
- Molecule type: Small molecule
- Molecular weight: 234.3
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.31
- LogP: 2.47
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative against human DEL/BVR cells incubated for 96 hrs by cellTiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: DEL/BVR
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
- Properties:
- ChEMBL ID: CHEMBL4788265
- Molecule type: Unknown
- Molecular weight: 713.99
- Heavy atoms: 50
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 141.17
- LogP: 5.56
- Rotatable bonds: 19
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: CCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C1CCC1)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
- Properties:
- ChEMBL ID: CHEMBL4798639
- Molecule type: Unknown
- Molecular weight: 711.97
- Heavy atoms: 50
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 141.17
- LogP: 5.31
- Rotatable bonds: 18
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ERK3 (unknown origin) expressed in HEK293 cells cotransfected with nano-luciferase by NanoBRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Mitogen-activated protein kinase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2nnc3cnc(N[C@H]4CC[C@H](CO)CC4)nc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4764076
- Molecule type: Unknown
- Molecular weight: 354.41
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 97.98
- LogP: 2.18
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26000; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: COc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@@H](N)C4)cc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4760981
- Molecule type: Unknown
- Molecular weight: 324.39
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.88
- LogP: 2.12
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Metabolic stability in rat hepatocytes assessed as oxidation of hydroxy-methyl side chain by measuring metabolite with carboxylic acid side chain formation by MetID study analysis
- Assay organism: Rattus norvegicus
- Assay cell type: Hepatocyte
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[C@@](CCN1Cc2cc(C#CC#C[C@H]3C[C@@H]3CO)cn2C1=O)(C(=O)NO)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL4438243
- Molecule type: Unknown
- Molecular weight: 433.49
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 128.94
- LogP: -0.05
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: metabolite_detected label = 1
- 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_Detected

## Query Molecule B
- Canonical SMILES: C[C@@](CCN1Cc2cc(C#CC#C[C@@H]3C[C@H]3CO)cn2C1=O)(C(=O)NO)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL4437339
- Molecule type: Unknown
- Molecular weight: 433.49
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 128.94
- LogP: -0.05
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mTOR (unknown origin) incubated for 1 hr by ELISA analysis
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase mTOR
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
- Properties:
- ChEMBL ID: CHEMBL1908360
- Preferred name: EVEROLIMUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 958.24
- Heavy atoms: 68
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 204.66
- LogP: 6.2
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 530; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: N#Cc1c(-c2ccc(Cl)cc2)nc(N/N=C/c2cccc(Cl)c2)nc1N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL5437417
- Molecular weight: 453.33
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 86.43
- LogP: 4.6
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against human Coagulation factor X
- Assay organism: Homo sapiens
- Target name: Coagulation factor X
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.Cl.Cl.N=C(N)N1CCc2ccc(OCC3CCN(Cc4ccncc4)CC3)cc2C1
- Properties:
- ChEMBL ID: CHEMBL539329
- Molecule type: Small molecule
- Molecular weight: 488.89
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 78.47
- LogP: 3.89
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 800; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: Cl.Cl.Cl.N=C(N)N1CCc2ccc(OCC3CCN(Cc4ccccc4N)CC3)cc2C1
- Properties:
- ChEMBL ID: CHEMBL536960
- Molecule type: Small molecule
- Molecular weight: 502.92
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 91.6
- LogP: 4.08
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CviR in Chromobacterium violaceum CV026 assessed as reduction of violacein production at 100 uM after 15 hrs
- Assay organism: Chromobacterium violaceum
- Target name: CviR transcriptional regulator
- Target type: SINGLE PROTEIN
- Target organism: Chromobacterium violaceum

## Reference Molecule A
- Canonical SMILES: CCCCCCOc1ccc(C2=NCCO2)cc1
- Properties:
- ChEMBL ID: CHEMBL3754531
- Molecule type: Small molecule
- Molecular weight: 247.34
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 30.82
- LogP: 3.42
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.69

## 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: CCCCCCOc1ccc(C2=NCCN2)cc1
- Properties:
- ChEMBL ID: CHEMBL3753564
- Molecule type: Small molecule
- Molecular weight: 246.35
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.62
- LogP: 3
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of APN in porcine kidney microsomes preincubated for 5 mins before L-leu-p-nitroanilide substrate addition for 30 mins by plate reader analysis
- Assay organism: Sus scrofa
- Assay tissue: Kidney
- Target name: Aminopeptidase N
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)NCc1c(F)cccc1F)C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL3763665
- Molecule type: Small molecule
- Molecular weight: 315.32
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 90.46
- LogP: 1.68
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 690; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)Nc1ccc(Cl)cc1Cl)C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL3764325
- Molecule type: Small molecule
- Molecular weight: 334.2
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 90.46
- LogP: 3.03
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.25