lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cccc(-c3ccccc3)c12
InChIKey: KECCJDBJEXGJCW-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 384.44, ALogP 3.15, HBA 4, HBD 1, PSA 86.09, QED 0.75
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: PUOOCZVRHBHJRS-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.32, ALogP 1.72, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): CN1CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)cc4)C3)nc(C(F)(F)F)n2)CC1
InChIKey: YMFDSPVIOOOQTH-HXUWFJFHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 501.56, ALogP 2.69, HBA 7, HBD 1, PSA 88.39, QED 0.65
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: LHAPOGAFBLSJJQ-GUTACTQSSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of adrenergic alpha1B receptor (unknown origin)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 393.51, ALogP 3.92, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): c1ccc2c(c1)nc(N1CCOCC1)c1c3ccccc3[nH]c21
InChIKey: DGTKIMFDUXFOIV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.37, ALogP 3.71, HBA 3, HBD 1, PSA 41.15, QED 0.58
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3onc(C(=O)NCCCCCCC(=O)NO)c3C2)c(O)cc1O
InChIKey: MSHYQCFSRGHYAU-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC-7 using RHKK(Ac) as substrate
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 488.54, ALogP 2.59, HBA 8, HBD 5, PSA 165.23, QED 0.19
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: CQZRHVILVDPGCV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant c-Kit (unknown origin) using Poly(Glu:Tyr)4:1 after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.79, ALogP 4.35, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(/C=C/CN1CC2CCC1C(=O)C2)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: WDQXCAKHPJSZET-OWOJBTEDSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant c-Kit (unknown origin) using Poly(Glu:Tyr)4:1 after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.97, ALogP 4.78, HBA 7, HBD 2, PSA 87.22, QED 0.49
Compound (SMILES): CC(=O)Nc1cccc(CNC(=O)C2CCN([C@H](C)c3cccc4ccccc34)CC2)c1
InChIKey: YQRGVYYHRJBSOR-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS-CoV-2 PLpro expressed in Escherichia coli BL21(DE3) using Ub-Rho as substrate incubated for 5 mins by enzymatic assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 429.56, ALogP 4.89, HBA 3, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: PUOOCZVRHBHJRS-NSHDSACASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Binding affinity to PREP (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 344.32, ALogP 1.72, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): CN1CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)cc4)C3)nc(C(F)(F)F)n2)CC1
InChIKey: YMFDSPVIOOOQTH-HXUWFJFHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.56, ALogP 2.69, HBA 7, HBD 1, PSA 88.39, QED 0.65
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: LHAPOGAFBLSJJQ-GUTACTQSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of human dopamine D1 receptor
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 393.51, ALogP 3.92, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): c1ccc2c(c1)nc(N1CCOCC1)c1c3ccccc3[nH]c21
InChIKey: DGTKIMFDUXFOIV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 303.37, ALogP 3.71, HBA 3, HBD 1, PSA 41.15, QED 0.58
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3onc(C(=O)NCCCCCCC(=O)NO)c3C2)c(O)cc1O
InChIKey: MSHYQCFSRGHYAU-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human HDAC-3/NCOR-2 using RHKK(Ac) as substrate
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 488.54, ALogP 2.59, HBA 8, HBD 5, PSA 165.23, QED 0.19
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: CQZRHVILVDPGCV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant PDGFRalpha (unknown origin) using Poly(Glu:Tyr)4:1 after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.79, ALogP 4.35, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(/C=C/CN1CC2CCC1C(=O)C2)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: WDQXCAKHPJSZET-OWOJBTEDSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant PDGFRalpha (unknown origin) using Poly(Glu:Tyr)4:1 after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.97, ALogP 4.78, HBA 7, HBD 2, PSA 87.22, QED 0.49
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: PUOOCZVRHBHJRS-NSHDSACASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Binding affinity to DPP9 (unknown origin)
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.32, ALogP 1.72, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: LHAPOGAFBLSJJQ-GUTACTQSSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 393.51, ALogP 3.92, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): c1ccc2c(c1)nc(N1CCOCC1)c1c3ccccc3[nH]c21
InChIKey: DGTKIMFDUXFOIV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 303.37, ALogP 3.71, HBA 3, HBD 1, PSA 41.15, QED 0.58
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3onc(C(=O)NCCCCCCC(=O)NO)c3C2)c(O)cc1O
InChIKey: MSHYQCFSRGHYAU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC-2 using RHKK(Ac) as substrate
Measurement: IC50 = 9490 nM (pChEMBL 5.019999980926514)
Descriptors: MW 488.54, ALogP 2.59, HBA 8, HBD 5, PSA 165.23, QED 0.19
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: CQZRHVILVDPGCV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant PDGFRbeta (unknown origin) using Poly(Glu:Tyr)4:1 after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.79, ALogP 4.35, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(/C=C/CN1CC2CCC1C(=O)C2)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: WDQXCAKHPJSZET-OWOJBTEDSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant PDGFRbeta (unknown origin) using Poly(Glu:Tyr)4:1 after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.97, ALogP 4.78, HBA 7, HBD 2, PSA 87.22, QED 0.49
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: PUOOCZVRHBHJRS-NSHDSACASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.32, ALogP 1.72, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: LHAPOGAFBLSJJQ-GUTACTQSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human recombinant 5HT2A receptor expressed in HEK293a cells assessed as inhibition of serotonin-induced increase in calcium fluorescence
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.51, ALogP 3.92, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): c1ccc2c(c1)nc(N1CCOCC1)c1c3ccccc3[nH]c21
InChIKey: DGTKIMFDUXFOIV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.37, ALogP 3.71, HBA 3, HBD 1, PSA 41.15, QED 0.58
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3onc(C(=O)NCCCCCCC(=O)NO)c3C2)c(O)cc1O
InChIKey: MSHYQCFSRGHYAU-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC-4 using RHKK(Ac) as substrate
Measurement: IC50 = 75900 nM (pChEMBL 4.119999885559082)
Descriptors: MW 488.54, ALogP 2.59, HBA 8, HBD 5, PSA 165.23, QED 0.19
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: CQZRHVILVDPGCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant ABL (unknown origin) using Poly(Glu:Tyr)4:1 after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.79, ALogP 4.35, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(/C=C/CN1CC2CCC1C(=O)C2)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: WDQXCAKHPJSZET-OWOJBTEDSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant ABL (unknown origin) using Poly(Glu:Tyr)4:1 after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.97, ALogP 4.78, HBA 7, HBD 2, PSA 87.22, QED 0.49
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: PUOOCZVRHBHJRS-NSHDSACASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 344.32, ALogP 1.72, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: LHAPOGAFBLSJJQ-GUTACTQSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-serotonin uptake in SERT in human platelets
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 393.51, ALogP 3.92, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): c1ccc2c(c1)nc(N1CCOCC1)c1c3ccccc3[nH]c21
InChIKey: DGTKIMFDUXFOIV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 303.37, ALogP 3.71, HBA 3, HBD 1, PSA 41.15, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: CQZRHVILVDPGCV-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of recombinant EPHA2 (unknown origin) using Poly(Glu:Tyr)4:1 after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.79, ALogP 4.35, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(/C=C/CN1CC2CCC1C(=O)C2)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: WDQXCAKHPJSZET-OWOJBTEDSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of recombinant EPHA2 (unknown origin) using Poly(Glu:Tyr)4:1 after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.97, ALogP 4.78, HBA 7, HBD 2, PSA 87.22, QED 0.49
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: PUOOCZVRHBHJRS-NSHDSACASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 344.32, ALogP 1.72, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): c1ccc2c(c1)nc(N1CCOCC1)c1c3ccccc3[nH]c21
InChIKey: DGTKIMFDUXFOIV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 303.37, ALogP 3.71, HBA 3, HBD 1, PSA 41.15, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: CQZRHVILVDPGCV-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of recombinant RON (unknown origin) using Poly(Glu:Tyr)4:1 after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.79, ALogP 4.35, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(/C=C/CN1CC2CCC1C(=O)C2)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: WDQXCAKHPJSZET-OWOJBTEDSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of recombinant RON (unknown origin) using Poly(Glu:Tyr)4:1 after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.97, ALogP 4.78, HBA 7, HBD 2, PSA 87.22, QED 0.49
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: PUOOCZVRHBHJRS-NSHDSACASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of C-terminal His-tagged recombinant human FAP extracellular domain (27 to 760 residues) expressed in Sf9 cells
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 344.32, ALogP 1.72, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): c1ccc2c(c1)nc(N1CCOCC1)c1c3ccccc3[nH]c21
InChIKey: DGTKIMFDUXFOIV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.37, ALogP 3.71, HBA 3, HBD 1, PSA 41.15, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: CQZRHVILVDPGCV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.79, ALogP 4.35, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(/C=C/CN1CC2CCC1C(=O)C2)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: WDQXCAKHPJSZET-OWOJBTEDSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.97, ALogP 4.78, HBA 7, HBD 2, PSA 87.22, QED 0.49
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: PUOOCZVRHBHJRS-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.32, ALogP 1.72, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: CQZRHVILVDPGCV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.79, ALogP 4.35, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(/C=C/CN1CC2CCC1C(=O)C2)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: WDQXCAKHPJSZET-OWOJBTEDSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.97, ALogP 4.78, HBA 7, HBD 2, PSA 87.22, QED 0.49
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: PUOOCZVRHBHJRS-NSHDSACASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 344.32, ALogP 1.72, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: PUOOCZVRHBHJRS-NSHDSACASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.32, ALogP 1.72, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: PUOOCZVRHBHJRS-NSHDSACASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.32, ALogP 1.72, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: PUOOCZVRHBHJRS-NSHDSACASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAPα In Vitro Enzymatic Activity Assay: FAPα enzymatic exopeptidase (dipeptidase) activity assay. To assay baseline FAPa enzymatic exopeptidase activity, 40 ng of recombinant human FAPα (rhFAPα, R&S system, #3715-SE) or 40 ng of recombinant mouse FAPα (rmFAPα, R&S system, #8647-SE) was incubated with 100 μM of Z-Gly-Pro-AMC peptide (BACHEM, #L-1145) in a FAPα assay buffer (50 mM Tris pH 7.4, 100 mM NaCl, 0.1 mg/ml bovine serum albumin) for 1 h at 37° C. protected from light in 96-well black plates (Nunc, #237108). To assay FAPα enzymatic exopeptidase activity inhibition by test compounds, all test compounds were pre-incubated with the enzyme for 15 min at 37° C. before starting the reaction by substrate addition in 96-well black plates (Nunc, #237108). 7-Amino-4-Methylcoumarin (AMC) release was detected by measuring fluorescence at Ex/Em 380/460 nm using a Multifunction Microplate Reader (Synergy 4, Biotek). All measurements were carried out in duplicate. Val-boroPro, a non-specific prolyl peptidase inhibitor, was used as a positive control.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.32, ALogP 1.72, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: PUOOCZVRHBHJRS-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P28843
Assay: DPPIV Enzymatic Activity Assay: DPPIV enzymatic activity assay. To assay baseline dipeptidyl peptidase-4 (DPPIV) activity, 40 ng of recombinant human DPPIV (rhDPPIV) (R&S system, #1180-SE) or 40 ng of recombinant mouse DPPIV (rmDPPIV) (R&S system, #954-SE) was incubated with 400 μM of H-Gly-Pro-pNA substrate (BACHEM, #L-1880) in a DPPIV assay buffer (25 mM Tris, pH 8.3) for 30 min at 37° C. protected from the light in 96-well black plates (Nunc, #237108). To assay DPPIV inhibition by test compounds, test compounds were pre-incubated with the enzyme for 15 min at 37° C. before starting the reaction by substrate addition in 96-well black plates (Nunc, #237108). Para-nitroaniline (pNA) release was detected by measuring absorbance at 405 nm using a Multifunction Microplate Reader (Synergy 4, Biotek). All measurements were carried out in triplicate. Val-boroPro, a non-specific prolyl peptidase inhibitor, was used as a positive control.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 344.32, ALogP 1.72, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: PUOOCZVRHBHJRS-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: DPPIV Enzymatic Activity Assay: DPPIV enzymatic activity assay. To assay baseline dipeptidyl peptidase-4 (DPPIV) activity, 40 ng of recombinant human DPPIV (rhDPPIV) (R&S system, #1180-SE) or 40 ng of recombinant mouse DPPIV (rmDPPIV) (R&S system, #954-SE) was incubated with 400 μM of H-Gly-Pro-pNA substrate (BACHEM, #L-1880) in a DPPIV assay buffer (25 mM Tris, pH 8.3) for 30 min at 37° C. protected from the light in 96-well black plates (Nunc, #237108). To assay DPPIV inhibition by test compounds, test compounds were pre-incubated with the enzyme for 15 min at 37° C. before starting the reaction by substrate addition in 96-well black plates (Nunc, #237108). Para-nitroaniline (pNA) release was detected by measuring absorbance at 405 nm using a Multifunction Microplate Reader (Synergy 4, Biotek). All measurements were carried out in triplicate. Val-boroPro, a non-specific prolyl peptidase inhibitor, was used as a positive control.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 344.32, ALogP 1.72, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: PUOOCZVRHBHJRS-NSHDSACASA-N
Target: Presequence protease, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JRX3
Assay: PREP Enzymatic Activity Assay: PREP enzymatic activity assay. To assay baseline prolyl endopeptidase (PREP) activity, 20 ng of recombinant human PREP (rhPREP) (R&S system, #4308-SE) or 20 ng of recombinant mouse PREP (rmPREP) (R&S system, #6339-SE) was incubated with 100 μM of Z-Gly-Pro-AMC peptide (BACHEM, #L-1145) in a PREP assay buffer (25 mM Tris, 250 mM NaCl, 10 mM DTT, pH 7.5) for 30 min at 37° C. protected from light in 96-well black plates (Nunc, #237108). To assay PREP activity inhibition by test compounds, test compounds were pre-incubated with the enzyme for 15 min at 37° C. before starting the reaction by substrate addition in 96-well black plates (Nunc, #237108). 7-Amino-4-Methylcoumarin (AMC) release was detected by measuring fluorescence at Ex/Em 380/460 nm using a Multifunction Microplate Reader (Synergy 4, Biotek). All measurements were carried out in triplicate. Val-boroPro, a non-specific prolyl peptidase inhibitor, was used as a positive control.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 344.32, ALogP 1.72, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: PUOOCZVRHBHJRS-NSHDSACASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: DPP9 Enzymatic Activity Assay: DPP9 enzymatic activity assay. To assay baseline dipeptidyl peptidase 9 (DPP9) activity, 40 ng of recombinant human DPP9 (rhDPP9) (R&S system, #5419-SE) was incubated with 100 μM of H-Gly-Pro-AMC peptide (BACHEM, #L-1215) in a DDP9 assay buffer (50 mM HEPES, pH 8) for 30 min at 37° C. in 96-well black plates (Nunc, #237108). To assay rhDPP9 activity inhibition by test compounds, test compounds were pre-incubated with the enzyme for 15 min at 37° C. before starting the reaction by substrate addition in 96-well black plates (Nunc, #237108). 7-Amino-4-Methylcoumarin (AMC) release was detected by measuring fluorescence at Ex/Em 380/460 nm using a Multifunction Microplate Reader (Synergy 4, Biotek). All measurements were carried out in triplicate. Val-boroPro, a non-specific prolyl peptidase inhibitor, was used as a positive control.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 344.32, ALogP 1.72, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): Cc1cccc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccccc3)cc2)n1
InChIKey: AZJXRTUXACPMAY-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to human alphavbeta3 integrin receptor after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 447.54, ALogP 4.09, HBA 5, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1
InChIKey: PSZYZEZKPQGGPA-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to human alphavbeta3 integrin receptor after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 521.61, ALogP 4.57, HBA 7, HBD 3, PSA 119.01, QED 0.25
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NS(=O)(=O)c3ccc(C)cc3)cc2)c1
InChIKey: NEEFZJDFXACOOY-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to human alphavbeta3 integrin receptor after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 513.62, ALogP 3.64, HBA 7, HBD 3, PSA 126.85, QED 0.28
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)NO)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1
InChIKey: KLEHWASEBVWGNR-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to human alphavbeta3 integrin receptor after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 536.63, ALogP 4, HBA 8, HBD 4, PSA 131.04, QED 0.13
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)NO)NS(=O)(=O)c3ccc(C)cc3)cc2)c1
InChIKey: FNEQKUNCUDEQIC-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to human alphavbeta3 integrin receptor after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 = 75.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 528.63, ALogP 3.06, HBA 8, HBD 4, PSA 138.88, QED 0.14
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccc(F)cc3)cc2)c1
InChIKey: YJVQTPGCEVENKR-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to human alphavbeta3 integrin receptor after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 481.52, ALogP 3.93, HBA 6, HBD 3, PSA 109.78, QED 0.32
Compound (SMILES): Cc1cccc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccccc3)cc2)n1
InChIKey: AZJXRTUXACPMAY-QFIPXVFZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human alpha5beta1 integrin receptor after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.54, ALogP 4.09, HBA 5, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1
InChIKey: PSZYZEZKPQGGPA-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human alpha5beta1 integrin receptor after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 = 126.5 nM (pChEMBL 6.900000095367432)
Descriptors: MW 521.61, ALogP 4.57, HBA 7, HBD 3, PSA 119.01, QED 0.25
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NS(=O)(=O)c3ccc(C)cc3)cc2)c1
InChIKey: NEEFZJDFXACOOY-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human alpha5beta1 integrin receptor after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 513.62, ALogP 3.64, HBA 7, HBD 3, PSA 126.85, QED 0.28
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)NO)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1
InChIKey: KLEHWASEBVWGNR-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human alpha5beta1 integrin receptor after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.63, ALogP 4, HBA 8, HBD 4, PSA 131.04, QED 0.13
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)NO)NS(=O)(=O)c3ccc(C)cc3)cc2)c1
InChIKey: FNEQKUNCUDEQIC-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human alpha5beta1 integrin receptor after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.63, ALogP 3.06, HBA 8, HBD 4, PSA 138.88, QED 0.14
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccc(F)cc3)cc2)c1
InChIKey: YJVQTPGCEVENKR-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human alpha5beta1 integrin receptor after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 481.52, ALogP 3.93, HBA 6, HBD 3, PSA 109.78, QED 0.32
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1
InChIKey: PSZYZEZKPQGGPA-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to alpha2bbeta3 integrin receptor (unknown origin) after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.61, ALogP 4.57, HBA 7, HBD 3, PSA 119.01, QED 0.25
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NS(=O)(=O)c3ccc(C)cc3)cc2)c1
InChIKey: NEEFZJDFXACOOY-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to alpha2bbeta3 integrin receptor (unknown origin) after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.62, ALogP 3.64, HBA 7, HBD 3, PSA 126.85, QED 0.28
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1
InChIKey: PSZYZEZKPQGGPA-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to alphavbeta5 integrin receptor (unknown origin) after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 521.61, ALogP 4.57, HBA 7, HBD 3, PSA 119.01, QED 0.25
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1
InChIKey: PSZYZEZKPQGGPA-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of LAP binding to human alphavbeta6 integrin receptor after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 521.61, ALogP 4.57, HBA 7, HBD 3, PSA 119.01, QED 0.25
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3onc(C(=O)NCCCCCCC(=O)NO)c3C2)c(O)cc1O
InChIKey: MSHYQCFSRGHYAU-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC-3/NCOR-2 using RHKK(Ac) as substrate
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 488.54, ALogP 2.59, HBA 8, HBD 5, PSA 165.23, QED 0.19
Compound (SMILES): Cc1nc[nH]c1CN1CCn2nc(CN3Cc4ccccc4C3)cc2C1
InChIKey: DHHFSAKQJJTIQW-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.45, ALogP 2.45, HBA 5, HBD 1, PSA 52.98, QED 0.79
Compound (SMILES): CSCc1noc(CNC(=O)C2CCN(C(=O)C3CC3)CC2)n1
InChIKey: JSLFUMJSLORITC-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 338.43, ALogP 1.2, HBA 6, HBD 1, PSA 88.33, QED 0.84
Compound (SMILES): COCCN(Cc1cnn(C)c1)CC1CCOC1
InChIKey: WREZXURZOVIGPR-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 253.35, ALogP 0.9, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): CCNc1ncc(C(=O)N2CCc3c(nc(C)nc3N(C)C)C2)cn1
InChIKey: KFFKJJAAGMYDJU-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.42, ALogP 1.27, HBA 7, HBD 1, PSA 87.14, QED 0.9
Compound (SMILES): COc1ccc(/C=C/CN2C[C@H]3CC[C@@H]2CN(S(=O)(=O)N(C)C)C3)cc1
InChIKey: NRTGVZSFISLKTN-UBZMYNMCSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.53, ALogP 1.91, HBA 4, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): O=c1n(CC2COCCO2)nc(CC2CCNCC2)n1-c1ccccc1
InChIKey: ZCHBWEYSQNNTJC-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 358.44, ALogP 0.99, HBA 7, HBD 1, PSA 70.31, QED 0.86
Compound (SMILES): COc1cccc(N2CCN(Cc3cccc(CCN)c3)CC2=O)c1
InChIKey: ZKBLDKRFSJCRMR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 23274.53 nM (pChEMBL 4.630000114440918)
Descriptors: MW 339.44, ALogP 2.05, HBA 4, HBD 1, PSA 58.8, QED 0.87
Compound (SMILES): Cc1cc2ccccc2n1CCC(=O)N1CCCCC1CCO
InChIKey: AHWDUAPDUNESHH-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.43, ALogP 3.1, HBA 3, HBD 1, PSA 45.47, QED 0.92
Compound (SMILES): O=C(CC1COCCN1)N1CCC(N2CCc3ccccc3C2)CC1
InChIKey: JAVRCJRKCWNURV-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 343.47, ALogP 1.41, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): Cc1n[nH]c(C)c1CCN(C)c1ccc(-c2nc(C3CC3)no2)cn1
InChIKey: YPVRBOLHGRSGNT-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.42, ALogP 3.03, HBA 6, HBD 1, PSA 83.73, QED 0.74
Compound (SMILES): CCCn1ccnc1CN1CCC(Oc2ccc(Cl)cc2)(C(=O)O)CC1
InChIKey: YTNKKDUGOVLRHH-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.87, ALogP 3.44, HBA 5, HBD 1, PSA 67.59, QED 0.8
Compound (SMILES): NCC1Cc2cc(-c3nccc(N4CCC(O)CC4)n3)cc(Cl)c2O1
InChIKey: XGSQDPSCMLMJTN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 20887.91 nM (pChEMBL 4.679999828338623)
Descriptors: MW 360.85, ALogP 2.02, HBA 6, HBD 2, PSA 84.5, QED 0.87
Compound (SMILES): C[C@H](NC(=O)c1cccc(CCC(C)(C)O)c1)C(N)=O
InChIKey: DNAHYJNXXDURTA-JTQLQIEISA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.35, ALogP 0.99, HBA 3, HBD 3, PSA 92.42, QED 0.72
Compound (SMILES): COCc1cc(N2CCN(C3CCCCC3)CC2)n2nccc2n1
InChIKey: YXLKTQKKKAJNAD-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 329.45, ALogP 2.33, HBA 6, HBD 0, PSA 45.9, QED 0.86
Compound (SMILES): CCN(Cc1ccc2cccc(O)c2n1)CC1CCCO1
InChIKey: KULYFECDHLWZSC-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 286.38, ALogP 2.94, HBA 4, HBD 1, PSA 45.59, QED 0.92
Compound (SMILES): COCCc1ncc(-c2c(C#N)c(N)nc3c2CCc2[nH]ccc2-3)cn1
InChIKey: USOGSRSFKQYAPY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 6541.13 nM (pChEMBL 5.179999828338623)
Descriptors: MW 346.39, ALogP 2.28, HBA 6, HBD 2, PSA 113.5, QED 0.75
Compound (SMILES): CCc1cc(N2CCC(N3CCSCC3)CC2)n2nccc2n1
InChIKey: QRGDPNJHFRNRME-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 331.49, ALogP 2.31, HBA 6, HBD 0, PSA 36.67, QED 0.86
Compound (SMILES): CN(C)CCNC(=O)c1ccc(S(=O)(=O)N[C@@H]2CCNC2)cc1
InChIKey: SBQYIYCDJGEHJA-CYBMUJFWSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 340.45, ALogP -0.38, HBA 5, HBD 3, PSA 90.54, QED 0.63
Compound (SMILES): Cc1ccc(C)c2c(O)cc(CN[C@H]3CCCCNC3=O)nc12
InChIKey: RYRDKKCSBHATGQ-AWEZNQCLSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 313.4, ALogP 2.32, HBA 4, HBD 3, PSA 74.25, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CC2)c2ccccc2[C@@H](N)[C@@H]3O)c(=O)[nH]1
InChIKey: RQFYTAHYBDBLSX-SJORKVTESA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.42, ALogP 1.23, HBA 4, HBD 3, PSA 99.42, QED 0.72
Compound (SMILES): CN1CCN(Cc2nnc(C3CCN(C(CO)CO)CC3)n2C)CC1
InChIKey: BNFYQFBQYCQOFY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 15997.95 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.48, ALogP -0.9, HBA 8, HBD 2, PSA 80.89, QED 0.69
Compound (SMILES): O=C1CN(C(=O)c2cc(-c3ccco3)nc3c(Cl)cccc23)CCN1
InChIKey: MFQLHOWYZGAGKX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 18572.42 nM (pChEMBL 4.730000019073486)
Descriptors: MW 355.78, ALogP 2.72, HBA 4, HBD 1, PSA 75.44, QED 0.77
Compound (SMILES): C/C=C(\C)CN1C[C@H](NC(=O)CCOC)[C@@H](c2ccc(C)o2)C1
InChIKey: SJBLFOAPSXMDEN-RIKNHUIHSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 320.43, ALogP 2.47, HBA 4, HBD 1, PSA 54.71, QED 0.78
Compound (SMILES): CCCOc1ccc(Cl)cc1CNc1ncnc2oc(C)nc12
InChIKey: CRIJVTQXERTGRG-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 12297.47 nM (pChEMBL 4.909999847412109)
Descriptors: MW 332.79, ALogP 3.98, HBA 6, HBD 1, PSA 73.07, QED 0.74
Compound (SMILES): Cc1nc(CN2CCCC(CCc3cccc(C(F)(F)F)c3)C2)co1
InChIKey: NWUHIZHXYFSYOR-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 352.4, ALogP 4.85, HBA 3, HBD 0, PSA 29.27, QED 0.77
Compound (SMILES): O=C1[C@H]2CC[C@H](CN(c3ncnc4ccsc34)C2)N1CC1CC1
InChIKey: OEDQXPMNGPPSQS-QWHCGFSZSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.44, ALogP 2.53, HBA 5, HBD 0, PSA 49.33, QED 0.87
Compound (SMILES): Cc1nc(CN2CCC3(CCCO3)CC2)c2ccccn12
InChIKey: IPIUDGBKDDKRDW-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 285.39, ALogP 2.79, HBA 4, HBD 0, PSA 29.77, QED 0.85
Compound (SMILES): CC(C)N1CCC(C(=O)N2CCc3c(nc(CC4CC4)[nH]c3=O)C2)CC1
InChIKey: XIDNNGHHPHODRS-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 358.49, ALogP 1.73, HBA 4, HBD 1, PSA 69.3, QED 0.89
Compound (SMILES): COc1ccc(CCN)cc1-c1ccc(C(N)=O)cc1
InChIKey: YFTYQNYXSANOHP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 48822.58 nM (pChEMBL 4.309999942779541)
Descriptors: MW 270.33, ALogP 1.96, HBA 3, HBD 2, PSA 78.34, QED 0.87
Compound (SMILES): Cc1cc(C)c(C(=O)NC(c2nnc3n2CCNCC3)C(C)C)c(C)c1
InChIKey: PSLDADPNSFWPTK-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 355.49, ALogP 2.48, HBA 5, HBD 2, PSA 71.84, QED 0.88
Compound (SMILES): O=C(O)c1cc(-c2cc[nH]n2)cc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: QUPUPOKLRIUDQL-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 349.41, ALogP 2.34, HBA 4, HBD 2, PSA 103.36, QED 0.88