lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CC(NOC)C[C@@H]2C(=O)NO)cc1
InChIKey: NIUQIJFMBOIHLA-WPZCJLIBSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrilysin (Matrix metalloprotease-7, MMP-7)
Measurement: IC50 = 2083 nM (pChEMBL 5.679999828338623)
Descriptors: MW 387.46, ALogP 0.65, HBA 7, HBD 3, PSA 117.2, QED 0.32
Compound (SMILES): COCCOc1ccc(S(=O)(=O)N2C/C(=N\OC)C[C@@H]2C(=O)NO)cc1
InChIKey: OECFBMNWNGPPFC-RQNDZEIBSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibition of matrilysin (Matrix metalloprotease-7, MMP-7)
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 387.41, ALogP -0.02, HBA 8, HBD 2, PSA 126.76, QED 0.36
Compound (SMILES): C/C(=N\O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(/C(C)=N/O)c3)S2(=O)=O)c1
InChIKey: FLCNWWNUGQKUHZ-HZXDSJTNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease (Remeasured value)
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 688.8, ALogP 4.26, HBA 10, HBD 4, PSA 164.72, QED 0.1
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: YTRMTPPVNRALON-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.27, ALogP 3.6, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CCCN1CCC=C2c3nc(N)sc3CC[C@@H]21
InChIKey: VOPHHPYKMCJUCP-JTQLQIEISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards dopamine receptor D1 in rat striatal membrane using [3H]-SCH- 23390
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.38, ALogP 2.54, HBA 4, HBD 1, PSA 42.15, QED 0.88
Compound (SMILES): CCN(CC)c1nc2sc3c(c2c(=O)o1)C(C)CCC3
InChIKey: PDAZSKBXBXBMBZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity AChE from Electrophorus electricus using ATCh substrate and DTNB by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 292.4, ALogP 3.54, HBA 5, HBD 0, PSA 46.34, QED 0.87
Compound (SMILES): COc1ccc(S(=O)(=O)N2C/C(=N\O)C[C@@H]2C(=O)NO)cc1
InChIKey: SFESNYSPTLYJFZ-JYVXZMADSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 329.33, ALogP -0.21, HBA 7, HBD 3, PSA 128.53, QED 0.4
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(N)N)c2)C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c(C(C)C)c1
InChIKey: AAQGLVFLWHWSKW-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against human tissue-type plasminogen activator expressed as dissociation constant
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 677.91, ALogP 5.34, HBA 7, HBD 3, PSA 148.06, QED 0.22
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIKey: GNBCDNSGZAPUEF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.74, ALogP 4.31, HBA 3, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): COC(=O)C1CCCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: KKNAAPVJEPGURT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase plasminogen activator expressed as dissociation constant
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 522.63, ALogP 2.43, HBA 6, HBD 3, PSA 142.65, QED 0.24
Compound (SMILES): CCOC(=O)c1c(C)cc2c(CO)n[nH]c(=O)c2c1C
InChIKey: DUQOOLBWGUKRAJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.29, ALogP 1.21, HBA 5, HBD 2, PSA 92.28, QED 0.82
Compound (SMILES): CC1CCCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: QWYULBQCYGUSGL-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase plasminogen activator expressed as dissociation constant
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 478.62, ALogP 3.27, HBA 4, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): CNC(=O)C(Cc1cccc(C(N)N)c1)NC(=O)CNS(=O)(=O)c1ccc2ccccc2c1
InChIKey: UWYVWDFZUZQMQE-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against human tissue-type plasminogen activator expressed as dissociation constant
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 469.57, ALogP 0.51, HBA 6, HBD 5, PSA 156.41, QED 0.29
Compound (SMILES): CC[C@@H](C(N)=O)N1CCCC1=O
InChIKey: HPHUVLMMVZITSG-LURJTMIESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.21, ALogP -0.13, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C
InChIKey: OPQRBXUBWHDHPQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.34, ALogP 2.44, HBA 7, HBD 1, PSA 81.4, QED 0.52
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCCCc3ccccn3)c[nH]2)c2ccccc2)cc1
InChIKey: XPTQCQILQOIXEE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Effective concentration against histamine H1 receptor in rat aorta
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 438.62, ALogP 5.72, HBA 3, HBD 2, PSA 53.6, QED 0.26
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCc3cnc[nH]3)c[nH]2)c2ccccc2)cc1
InChIKey: IECPJVGHHUNYNJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Effective concentration against histamine H1 receptor in rat aorta
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 399.54, ALogP 4.27, HBA 3, HBD 3, PSA 69.39, QED 0.33
Compound (SMILES): COc1ccc(-n2cnc3ccccc32)cc1
InChIKey: KLXBTJMLKGVJTR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 224.26, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): CCOC(=O)c1cc2ccc(O)cc2oc1=O
InChIKey: IETDBZQIWIJQJG-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin)
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 234.21, ALogP 1.68, HBA 5, HBD 1, PSA 76.74, QED 0.63
Compound (SMILES): CC(=O)c1cc2ccc(O)cc2oc1=O
InChIKey: BRQZHMHHZLRXOO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screening assay for agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1509 (Primary screen.), 1523 (Confirmation screen in triplicates.)]
Measurement: EC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 204.18, ALogP 1.7, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C)CC2)cc1
InChIKey: COQSTSHBKJCQJR-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase plasminogen activator expressed as dissociation constant
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.59, ALogP 2.43, HBA 4, HBD 3, PSA 116.35, QED 0.45
Compound (SMILES): CCCCCCCCCCOS(N)(=O)=O
InChIKey: JBKMRMOTMJVNML-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II.
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 237.36, ALogP 2.35, HBA 3, HBD 1, PSA 69.39, QED 0.59
Compound (SMILES): NC(=S)c1cc2ccc(O)cc2oc1=O
InChIKey: QRYYSXMCHMIEIJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 221.24, ALogP 1.13, HBA 4, HBD 2, PSA 76.46, QED 0.56
Compound (SMILES): CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NC(=O)OC(C)(C)C)CC1
InChIKey: YFSVEQAACJQEOL-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase plasminogen activator expressed as dissociation constant
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 388.51, ALogP 2.66, HBA 4, HBD 3, PSA 108.51, QED 0.53
Compound (SMILES): CCOC(=O)C1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: TZXSXJCZYMAPTN-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against human tissue-type plasminogen activator expressed as dissociation constant
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 536.65, ALogP 2.82, HBA 6, HBD 3, PSA 142.65, QED 0.22
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(N)N)c2)C(=O)N2CCCC(C(=O)NCc3ccccc3)C2)c(C(C)C)c1
InChIKey: UMLDLWMDFVEGKD-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against human tissue-type plasminogen activator expressed as dissociation constant
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 675.94, ALogP 5.42, HBA 6, HBD 4, PSA 147.62, QED 0.18
Compound (SMILES): CCN(CC)c1nc2sc(C(N)=O)c(C)c2c(=O)o1
InChIKey: IBNVKZPFJZTZCA-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Bos taurus
UniProt: P30122
Assay: Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.34, ALogP 1.5, HBA 6, HBD 1, PSA 89.43, QED 0.92
Compound (SMILES): CCN(CC)c1nc2sc3c(c2c(=O)o1)CCCCC3
InChIKey: FLJCWPYGBFRLKQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity AChE from Electrophorus electricus using ATCh substrate and DTNB by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 292.4, ALogP 3.36, HBA 5, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): CCN(CC)c1nc2sc3ccccc3c2c(=O)o1
InChIKey: VBBIMBAKXRTSNG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity AChE from Electrophorus electricus using ATCh substrate and DTNB by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 274.35, ALogP 3.25, HBA 5, HBD 0, PSA 46.34, QED 0.74
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCc3cccnc3)c[nH]2)c2ccccc2)cc1
InChIKey: BYIKGUJPJAOQIC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Tested for Antagonistic activity at histamine H3 receptor in guinea pig ileal longitudinal muscle in the presence of mepyramine at a concentration of 1-3 micro M
Measurement: Kd > 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 410.57, ALogP 4.94, HBA 3, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): NC(N)c1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
InChIKey: FCNOYFKCLVAMSK-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against human tissue-type plasminogen activator expressed as dissociation constant
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 523.66, ALogP 1.77, HBA 6, HBD 4, PSA 147.62, QED 0.31
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C)CC2)c(C)c1
InChIKey: IAGDKMMVEZAZLT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase plasminogen activator expressed as dissociation constant
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.64, ALogP 3.04, HBA 4, HBD 3, PSA 116.35, QED 0.43
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCc3ccccn3)c[nH]2)c2ccccc2)cc1
InChIKey: WCRVDPZNPCPPJZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Effective concentration against histamine H1 receptor in rat aorta
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 410.56, ALogP 4.94, HBA 3, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): NC(N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(N)N)cc3)C2=O)cc1
InChIKey: HCISEPPUWNHOJL-IWGRKNQJSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against human tissue-type plasminogen activator expressed as dissociation constant
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 376.5, ALogP 3.13, HBA 5, HBD 4, PSA 121.15, QED 0.37
Compound (SMILES): COc1ccc2ncn(-c3ccccc3)c2c1
InChIKey: DBDPQMUWFPDEFP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 224.26, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: VXCUALOQISCVQB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase plasminogen activator expressed as dissociation constant
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 478.62, ALogP 3.27, HBA 4, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccncc1
InChIKey: NCYCUZLVAKSGIR-PKTZIBPZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 1906 nM (pChEMBL 5.71999979019165)
Descriptors: MW 434.54, ALogP 3.38, HBA 5, HBD 2, PSA 104.11, QED 0.6
Compound (SMILES): CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1
InChIKey: ZBOHPZBQBYFWDK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase plasminogen activator expressed as dissociation constant
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 558.66, ALogP 2.89, HBA 6, HBD 3, PSA 150.49, QED 0.23
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1ccccc1
InChIKey: RIPZCQZTVDNJHQ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibitory activity against tautomerase macrophage migration inhibitory factor (MIF)
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): COC(=O)C(Cc1cccc(C(N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIKey: ICXHRWNWXWMBOD-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against human tissue-type plasminogen activator expressed as dissociation constant
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 434.52, ALogP 0.09, HBA 7, HBD 4, PSA 153.61, QED 0.32
Compound (SMILES): CC(C)OC(=O)C(Cc1cccc(C(N)N)c1)NC(=O)CNS(=O)(=O)c1ccc2ccccc2c1
InChIKey: VDRBTDAIOSZVMK-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against human tissue-type plasminogen activator expressed as dissociation constant
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 498.61, ALogP 1.71, HBA 7, HBD 4, PSA 153.61, QED 0.25
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)ncn2-c1ccccc1
InChIKey: YXIZJJZDLDWOFR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 239.23, ALogP 2.93, HBA 4, HBD 0, PSA 60.96, QED 0.51
Compound (SMILES): N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: KPJQLFLWVFCIAV-YADHBBJMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 442.56, ALogP 2.59, HBA 5, HBD 2, PSA 103.69, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(Cc2cccc(C(N)N)c2)C(=O)N2CCCCC2)cc1
InChIKey: UHXFBNSWVMZPBK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase plasminogen activator expressed as dissociation constant
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 430.57, ALogP 1.81, HBA 5, HBD 3, PSA 118.52, QED 0.58
Compound (SMILES): CCN(CC)c1nc2scc(C(C)C)c2c(=O)o1
InChIKey: RYCIORVNRWSZRJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity AChE from Electrophorus electricus using ATCh substrate and DTNB by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.37, ALogP 3.22, HBA 5, HBD 0, PSA 46.34, QED 0.85
Compound (SMILES): CCN(CC)c1nc2scc(C)c2c(=O)o1
InChIKey: GDEMQONFUDCKJA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 238.31, ALogP 2.4, HBA 5, HBD 0, PSA 46.34, QED 0.82
Compound (SMILES): Nc1cccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: RPESUAWYAQFNSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibition of [3H]DPAT (1 nM) binding to 5-HT1A receptor from bovine hippocampus
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.4, ALogP 3.65, HBA 3, HBD 1, PSA 32.5, QED 0.86
Compound (SMILES): CCCCCCCCCc1ccc(O)cc1
InChIKey: IGFHQQFPSIBGKE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 220.36, ALogP 4.69, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC1(c2cccc(O)c2)CCCN(CCc2ccccc2)C1
InChIKey: QAJCKAPTERIRDY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Opioid receptor mu 1 affinity against the receptor site model site 1 (mu1) by using the curve-fitting program LIGAND
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 295.43, ALogP 3.99, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1
InChIKey: AMKVXSZCKVJAGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5-HT1B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 335.47, ALogP 2.07, HBA 3, HBD 2, PSA 65.2, QED 0.88
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: JTVILUUAQWQWBK-IYARVYRRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin)
Measurement: IC50 = 2509 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.55, ALogP 4.24, HBA 7, HBD 3, PSA 93.68, QED 0.57
Compound (SMILES): COc1cccc2c3c(c(C)nc12)CCN3c1ccccc1
InChIKey: JOXFOVKOHKFZNG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.37, ALogP 4.25, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): N=C(N)Nc1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZCHDVGQXNBBRIN-NQOKDMIQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity on agonist stimulated [35S]GTP-gamma-S, binding in guinea pig caudate membranes (10 uM DAMGO as the agonist ligand for Mu-receptor)
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 433.51, ALogP 1.79, HBA 6, HBD 5, PSA 127.72, QED 0.37
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.Cl
InChIKey: DOQPXTMNIUCOSY-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: IRLHKDZNBJDLOJ-MOGSYDSFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Stimulation of [35S]GTP-gamma-S, binding using COS-human Opioid receptor kappa 1 membranes
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 900.53, ALogP -0.57, HBA 9, HBD 10, PSA 337.7, QED 0.04
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccccc1
InChIKey: BPKSDMHGDYTXLI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent ES2 from human recombinant ERbeta after 2 hrs by fluorimetric analysis
Measurement: EC50 = 306.9 nM (pChEMBL 6.510000228881836)
Descriptors: MW 316.4, ALogP 5.47, HBA 2, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): CC(C)OCc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: MLIFNJABMANKEU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Tyrosine-protein kinase receptor FLT3 (fms-related tyrosine kinase 3) receptor
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 440.54, ALogP 4.92, HBA 4, HBD 2, PSA 63.49, QED 0.39
Compound (SMILES): CCCCOc1ccc(-c2ccns2)cc1
InChIKey: XIJNLZJHRREJKI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 3A4.
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 233.34, ALogP 3.99, HBA 3, HBD 0, PSA 22.12, QED 0.73
Compound (SMILES): CCCCOc1ccc(-c2ccon2)cc1
InChIKey: CCLDRSRWGWGQAI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Concentration required to inhibit cytochrome P450 2D6.
Measurement: IC50 = 85500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 217.27, ALogP 3.52, HBA 3, HBD 0, PSA 35.26, QED 0.72
Compound (SMILES): CCCCOc1ccc(-c2ccno2)cc1
InChIKey: RTCYVSYLJFBKLB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Concentration required to inhibit cytochrome P450 2D6.
Measurement: IC50 = 86350 nM (pChEMBL 4.059999942779541)
Descriptors: MW 217.27, ALogP 3.52, HBA 3, HBD 0, PSA 35.26, QED 0.72
Compound (SMILES): O=C1NCc2c1c1c(c3[nH]c4ccccc4c23)Cc2ccccc2-1
InChIKey: NBGYLHIDCLVBHE-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of DLK
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.36, ALogP 4.14, HBA 1, HBD 2, PSA 44.89, QED 0.44
Compound (SMILES): CCN1C(=O)C(=Cc2ccc(C)s2)C(=O)N(CC)C1=S
InChIKey: ZCYWVVSMXSXIQA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.43, ALogP 2.44, HBA 4, HBD 0, PSA 40.62, QED 0.49
Compound (SMILES): S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1
InChIKey: QFVAWNPSRQWSDU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.48, ALogP 3.94, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@H]2SC[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: TVMPRXGFXMXJRH-WKOTZWELSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Stimulation of [35S]GTP-gamma-S, binding using COS-human Opioid receptor kappa 1 membranes
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 904.54, ALogP -1.05, HBA 10, HBD 10, PSA 337.7, QED 0.04
Compound (SMILES): COc1cc2ncnc(Nc3cc(O)c(C)cc3F)c2cc1OC
InChIKey: XHXOJKOXEKXDSQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 329.33, ALogP 3.54, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC
InChIKey: YHUIUSRCUKUUQA-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Equilibrium binding constant for EPH receptor B2
Measurement: Kd = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 333.75, ALogP 4.18, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): N[C@]1(C(=O)O)CCc2cc(C(=O)O)ccc21
InChIKey: LSTPKMWNRWCNLS-LLVKDONJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 221.21, ALogP 0.57, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCl
InChIKey: SCJNCDSAIRBRIA-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in DBA/J2 mouse spleen
Measurement: Ki = 120.8 nM (pChEMBL 6.920000076293945)
Descriptors: MW 365.99, ALogP 6.49, HBA 1, HBD 1, PSA 29.1, QED 0.19
Compound (SMILES): CCCCOc1ccc(-n2cnc(C)c2)cc1
InChIKey: ITXWTUUAROJZDN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Concentration required to inhibit cytochrome P450 2D6.
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 230.31, ALogP 3.36, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): CCCCOc1ccc(-c2cc[n+](C)[nH]2)cc1
InChIKey: VMKNDIQDOBATQU-UHFFFAOYSA-O
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 3A4.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.32, ALogP 2.69, HBA 1, HBD 1, PSA 28.9, QED 0.62
Compound (SMILES): CCCCOc1ccc(-c2ccnn2C)cc1
InChIKey: DWBVBONATVNRGC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Concentration required to inhibit cytochrome P450 2D6.
Measurement: IC50 = 96500 nM (pChEMBL 4.010000228881836)
Descriptors: MW 230.31, ALogP 3.27, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): CCCCOc1ccc(-c2oncc2C)cc1
InChIKey: KWEADCNYIUWGLT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Concentration required to inhibit cytochrome P450 2D6.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.29, ALogP 3.83, HBA 3, HBD 0, PSA 35.26, QED 0.73
Compound (SMILES): CCCCOc1ccc(-c2cc(C)no2)cc1
InChIKey: XEKAEMQSBUSNIO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Concentration required to inhibit cytochrome P450 2D6.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.29, ALogP 3.83, HBA 3, HBD 0, PSA 35.26, QED 0.73
Compound (SMILES): CCCCOc1ccc(-c2cnco2)cc1
InChIKey: PSSBWTPALOUROH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 3A4.
Measurement: IC50 = 58100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 217.27, ALogP 3.52, HBA 3, HBD 0, PSA 35.26, QED 0.72
Compound (SMILES): CCCCOc1ccc(-c2ncc[nH]2)cc1
InChIKey: QBXIGUJIZJQJQP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Concentration required to inhibit cytochrome P450 2D6.
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 216.28, ALogP 3.26, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N2C/C(=N\OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: WXUQPWYPRTYWIR-JVVDOCDTSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 385.44, ALogP 1.13, HBA 7, HBD 2, PSA 117.53, QED 0.58
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\O)C[C@@H]2C(=O)NO)cc1
InChIKey: BKIYUSXBJJEODV-VQCBNXJZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 371.42, ALogP 0.96, HBA 7, HBD 3, PSA 128.53, QED 0.28
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccccc3)c3c2C[C@@]2(O)C4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)cc1
InChIKey: IHKXHYSWZMLTBZ-CCLUMUJRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Maximum % effect of standard (DAMGO) was reported against Opioid receptor mu 1
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 544.7, ALogP 5.92, HBA 5, HBD 2, PSA 57.86, QED 0.33
Compound (SMILES): CCCCOc1ccc(-c2c[nH]cn2)cc1
InChIKey: VSYIEXFPNPTQGT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 3A4.
Measurement: IC50 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 216.28, ALogP 3.26, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): CCCCOc1ccc(-c2ccncc2)cc1
InChIKey: CFJNAALMLFXEDF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 3A4.
Measurement: IC50 = 51100 nM (pChEMBL 4.289999961853027)
Descriptors: MW 227.31, ALogP 3.93, HBA 2, HBD 0, PSA 22.12, QED 0.72
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2C/C(=N\OC)C[C@@H]2C(=O)NO)cc1
InChIKey: QRDYOYPORKWZCP-YDRQLGOLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 357.39, ALogP 0.36, HBA 7, HBD 2, PSA 117.53, QED 0.56
Compound (SMILES): C=C1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OCCC)cc2)C1
InChIKey: MKKSGKUWQUXKAQ-CQSZACIVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 340.4, ALogP 1.3, HBA 5, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO
InChIKey: KQXDGUVSAAQARU-HZJYTTRNSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 receptor (unknown origin)
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 323.52, ALogP 4.91, HBA 2, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): O=C(O)Cc1ccc(O)c(O)c1
InChIKey: CFFZDZCDUFSOFZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 168.15, ALogP 0.72, HBA 3, HBD 3, PSA 77.76, QED 0.57
Compound (SMILES): S=C=NCCc1ccccc1
InChIKey: IZJDOKYDEWTZSO-UHFFFAOYSA-N
Target: Cytochrome P450 2A13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16696
Assay: Binding affinity to CYP2A13 (unknown origin) assessed as type 1 interaction as increase in absorbance 379 to 387 nm and decrease in 414 to 420 nm
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 163.24, ALogP 2.33, HBA 2, HBD 0, PSA 12.36, QED 0.49
Compound (SMILES): CCCCOc1ccc(-c2ccccn2)cc1
InChIKey: OVHOEGWGUASELU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Concentration required to inhibit cytochrome P450 2D6.
Measurement: IC50 = 88700 nM (pChEMBL 4.050000190734863)
Descriptors: MW 227.31, ALogP 3.93, HBA 2, HBD 0, PSA 22.12, QED 0.72
Compound (SMILES): CCCCOc1ccc(-c2[nH]ncc2C)cc1
InChIKey: LBNCHIKFTCJSPM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 3A4.
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 230.31, ALogP 3.56, HBA 2, HBD 1, PSA 37.91, QED 0.8
Compound (SMILES): O=c1c(CO)coc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: ICAXEUYZCLRXKY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity measured at the Dopamine receptor D3 by the inhibition of [3H]YM-09151-2 binding to human recombinant CCL 1.3 cells using unlabeled 7-OH-DPAT for nonspecific binding.
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 452.48, ALogP 4.21, HBA 7, HBD 1, PSA 88.94, QED 0.42
Compound (SMILES): CCCCOc1ccc(-n2cncc2C)cc1
InChIKey: YQZHYXJLJOBTSY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 3A4.
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 230.31, ALogP 3.36, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): CCCCOc1ccc(-c2cc(C)[nH]n2)cc1
InChIKey: MSHWCOQQFPXUKE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Concentration required to inhibit cytochrome P450 2D6.
Measurement: IC50 = 81600 nM (pChEMBL 4.090000152587891)
Descriptors: MW 230.31, ALogP 3.56, HBA 2, HBD 1, PSA 37.91, QED 0.8
Compound (SMILES): CCCCOc1ccc(-n2ccnc2C)cc1
InChIKey: DIVNKPFJAVQFJM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Concentration required to inhibit cytochrome P450 2D6.
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 230.31, ALogP 3.36, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): CCCCOc1ccc(N/C=N\O)cc1
InChIKey: KYILADUMHVWERU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Concentration required to inhibit cytochrome P450 2D6.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 208.26, ALogP 2.69, HBA 3, HBD 2, PSA 53.85, QED 0.25
Compound (SMILES): CCCCOc1ccc(-n2cncn2)cc1
InChIKey: RAXPHFURDFRYJX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 3A4.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.27, ALogP 2.45, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C/C(=N\OC)C[C@@H]2C(=O)NO)cc1
InChIKey: NVNGYUBMJMOHQL-RQNDZEIBSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 371.42, ALogP 0.75, HBA 7, HBD 2, PSA 117.53, QED 0.54
Compound (SMILES): CO/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: RYMINZKMUZXTLF-CDCQXCROSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 343.36, ALogP -0.03, HBA 7, HBD 2, PSA 117.53, QED 0.57
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OCC)C[C@@H]2C(=O)NO)cc1
InChIKey: XJMLKUIRAXOATH-YZYPPFLQSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 399.47, ALogP 1.53, HBA 7, HBD 2, PSA 117.53, QED 0.37
Compound (SMILES): CO/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C1
InChIKey: YVUNEHSVUBACDW-SDLDRHLBSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 406.42, ALogP 1.14, HBA 8, HBD 2, PSA 130.42, QED 0.54
Compound (SMILES): CO/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)C1
InChIKey: KXEGEKRSCUZQMH-OJSPLJLUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 423.42, ALogP 1.89, HBA 7, HBD 2, PSA 117.53, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(NOC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: AJUUQAWYLUYLDD-SBXXRYSUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 387.46, ALogP 0.65, HBA 7, HBD 3, PSA 117.2, QED 0.48
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c(-c4ccccc4)cn2Cc2ccccc2)C[C@@]3(O)C1C5
InChIKey: MEJFDGHXWAVSFS-ZCPWPLGKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Maximum percentage effect of standard Opioid receptor delta 1 (Cl-DPDPE)
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 490.6, ALogP 4.83, HBA 5, HBD 2, PSA 57.86, QED 0.43
Compound (SMILES): CCCCOc1ccc(-c2cnccn2)cc1
InChIKey: CWDVFUCLYPBQNG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Concentration required to inhibit cytochrome P450 2D6.
Measurement: IC50 = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 228.29, ALogP 3.32, HBA 3, HBD 0, PSA 35.01, QED 0.74
Compound (SMILES): CO/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: USIBDKCJHKIPNX-VJOZSWGJSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 405.43, ALogP 1.75, HBA 7, HBD 2, PSA 117.53, QED 0.56
Compound (SMILES): CONC1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: OJLWCTMBGWSVFC-FFFFSGIJSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 345.38, ALogP -0.52, HBA 7, HBD 3, PSA 117.2, QED 0.47
Compound (SMILES): C=C1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: CYBDDZKSRZPTQR-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 374.42, ALogP 2.3, HBA 5, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): O=C(O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: WWEKTFINADFAEC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 239.23, ALogP 3.19, HBA 3, HBD 1, PSA 63.33, QED 0.75
Compound (SMILES): c1nc(CCC2CCNCC2)c[nH]1
InChIKey: XSOYKCANSOSZRB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptors in homogenates of rat cerebral cortex
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 179.27, ALogP 1.34, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): CCCCOc1ccc(-c2cccnc2)cc1
InChIKey: ATLLIISCQQKAQI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Concentration required to inhibit cytochrome P450 2D6.
Measurement: IC50 = 12550 nM (pChEMBL 4.900000095367432)
Descriptors: MW 227.31, ALogP 3.93, HBA 2, HBD 0, PSA 22.12, QED 0.72
Compound (SMILES): CCCCOc1cccc(-c2ccno2)c1
InChIKey: WQYJPEHBLXPHHJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Concentration required to inhibit cytochrome P450 2D6.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.27, ALogP 3.52, HBA 3, HBD 0, PSA 35.26, QED 0.72
Compound (SMILES): CCCCOc1ccccc1-c1ccno1
InChIKey: GCLVZVSTRWZGFK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Concentration required to inhibit cytochrome P450 2D6.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.27, ALogP 3.52, HBA 3, HBD 0, PSA 35.26, QED 0.72
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OC)C[C@@H]2C(=O)NO)cc1
InChIKey: OCZKLINSAMKTBK-PWDRBQJJSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 385.44, ALogP 1.14, HBA 7, HBD 2, PSA 117.53, QED 0.39
Compound (SMILES): Cc1nc2ccccc2n1-c1ccccc1
InChIKey: MGKPDVRJFZOSFV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 208.26, ALogP 3.33, HBA 2, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OCC(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: GWZMHEYDUOAMNJ-AFDUHFSSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 427.52, ALogP 2.16, HBA 7, HBD 2, PSA 117.53, QED 0.34
Compound (SMILES): CC(C)(C)O/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)C1
InChIKey: YBRVBUDXSMPLGQ-YPFLROGLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 465.5, ALogP 3.06, HBA 7, HBD 2, PSA 117.53, QED 0.5
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OCc3ccccc3)C[C@@H]2C(=O)NO)cc1
InChIKey: UBBBKPVDKLDZNE-AXVPLRHPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 461.54, ALogP 2.71, HBA 7, HBD 2, PSA 117.53, QED 0.32
Compound (SMILES): c1ccc(Cn2cnc3ccccc32)cc1
InChIKey: MNEIJGDSFRHGMS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 208.26, ALogP 3.08, HBA 2, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C(Cc2cccc(C(N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: AJKIEWKQNYUUAZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase plasminogen activator expressed as dissociation constant
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 615.84, ALogP 4.16, HBA 7, HBD 3, PSA 148.06, QED 0.32
Compound (SMILES): CCCCOc1ccc(-c2cc[nH]n2)cc1
InChIKey: TVVGACWXAKCONN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Concentration required to inhibit cytochrome P450 2D6.
Measurement: IC50 = 93500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 216.28, ALogP 3.26, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): CC(C)(C)O/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C1
InChIKey: BUOKQWSUTKFXOW-NLKUQUHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human recombinant collagenase-3 (Matrix metalloprotease-13)
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 448.5, ALogP 2.31, HBA 8, HBD 2, PSA 130.42, QED 0.51