lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C)COP(=O)(O)O
InChIKey: ZKHUPQDOUPORJL-JPMGXVIASA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonist activity at human LPA3 receptor transfected in HEK293T cells after 30 mins by GTP[gamma-35S] binding assay
Measurement: EC50 = 112.6 nM (pChEMBL 6.949999809265137)
Descriptors: MW 419.54, ALogP 5.64, HBA 3, HBD 3, PSA 95.86, QED 0.14
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCOP(O)(O)=S
InChIKey: BUQWMMIMYJHUGH-KTKRTIGZSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Agonist activity at human LPA2 receptor transfected in HEK293T cells after 30 mins by GTP[gamma-35S] binding assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 421.58, ALogP 5.37, HBA 3, HBD 3, PSA 78.79, QED 0.15
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCOC[C@H](COP(O)(O)=S)OC
InChIKey: FEHMGBUAJYEJMW-GMAFFVFYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonist activity at human LPA1 receptor transfected in RH7777 cells assessed as mobilization of Ca2+ by fluorometric analysis
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 452.64, ALogP 6.28, HBA 4, HBD 2, PSA 68.15, QED 0.11
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCOC[C@@H](COP(O)(O)=S)OC
InChIKey: FEHMGBUAJYEJMW-YRBAHSOBSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonist activity at human LPA1 receptor transfected in RH7777 cells assessed as mobilization of Ca2+ by fluorometric analysis
Measurement: EC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 452.64, ALogP 6.28, HBA 4, HBD 2, PSA 68.15, QED 0.11
Compound (SMILES): CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CC(Br)P(=O)(O)O
InChIKey: ZHWWGWUYVZSXFU-RNTRHVQYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in RH7777 cells assessed as inhibition of LPA-induced calcium mobilization by Fura-2 AM probe-based fluorometric analysis
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 485.4, ALogP 5.44, HBA 4, HBD 3, PSA 104.06, QED 0.08
Compound (SMILES): CC(OC(=O)Nc1cnoc1-c1ccc(CSCC(=O)O)cc1)c1ccccc1Cl
InChIKey: SQQWLSJDCOCUFE-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at human LPA3 receptor expressed in RH7777 cells assessed as inhibition of LPA-induced calcium mobilization preincubated for 1 min followed by LPA induction measured for 15 secs by Fura-2 AM probe-based fluorometric analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 446.91, ALogP 5.62, HBA 6, HBD 2, PSA 101.66, QED 0.46
Compound (SMILES): Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIKey: WWQTWEWAPUCDDZ-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization preincubated for 30 mins followed by LPA induction by FLIPR Calcium 4 dye-based fluorometric analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 490.94, ALogP 6.91, HBA 5, HBD 2, PSA 101.66, QED 0.29
Compound (SMILES): Cc1nsc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIKey: LYLQNXKKVGIUPB-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at human LPA3 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization preincubated for 30 mins followed by LPA induction by FLIPR Calcium 4 dye-based fluorometric analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 507.01, ALogP 7.38, HBA 5, HBD 2, PSA 88.52, QED 0.27
Compound (SMILES): C[C@H](CCN1CCCCC1)c1ccc(-c2ccccc2)cc1
InChIKey: BJQAKTZCQPXMQT-GOSISDBHSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from S2R in rat liver membranes after 120 mins by scintillation counting assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 293.45, ALogP 5.33, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1
InChIKey: SZMJVTADHFNAIS-BJMVGYQFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) assessed as release of fluorogenic AMC preincubated for 15 mins followed by addition of trypsin and substrate measured after 60 mins Spectra max microplate reader analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 390.42, ALogP 3.38, HBA 4, HBD 3, PSA 97.11, QED 0.44
Compound (SMILES): NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCCC3
InChIKey: UXALJZKXWIBVCR-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 323.37, ALogP 2.03, HBA 5, HBD 1, PSA 99.6, QED 0.85
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC(=O)NC2=O
InChIKey: XNVDJSSOUIHTMY-BSXFFOKHSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental microsomal estrone sulfatase using [3H]E1S as substrate incubated for 30 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 378.45, ALogP 1.38, HBA 5, HBD 2, PSA 115.56, QED 0.75
Compound (SMILES): CCCCN1C(=O)C[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]2(C)C1=O
InChIKey: MKZFDUXWAFOLNS-IWQHBPENSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental microsomal estrone sulfatase using [3H]E1S as substrate incubated for 30 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 434.56, ALogP 2.89, HBA 5, HBD 1, PSA 106.77, QED 0.72
Compound (SMILES): CCCCCN1C(=O)C[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]2(C)C1=O
InChIKey: LINDGWDPECJLNM-UGTOYMOASA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental microsomal estrone sulfatase using [3H]E1S as substrate incubated for 30 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 448.59, ALogP 3.28, HBA 5, HBD 1, PSA 106.77, QED 0.53
Compound (SMILES): CCCCCCN1C(=O)C[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]2(C)C1=O
InChIKey: GRVVUNOLHUPKMI-YOEKFXIASA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental microsomal estrone sulfatase using [3H]E1S as substrate incubated for 30 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 462.61, ALogP 3.67, HBA 5, HBD 1, PSA 106.77, QED 0.49
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC(=O)N(CCCCBr)C2=O
InChIKey: PDJBOTPXHIVCTI-IWQHBPENSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental microsomal estrone sulfatase using [3H]E1S as substrate incubated for 30 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 513.45, ALogP 3.27, HBA 5, HBD 1, PSA 106.77, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(CN2C(=O)C[C@H]3[C@@H]4CCc5cc(OS(N)(=O)=O)ccc5[C@H]4CC[C@]3(C)C2=O)cc1
InChIKey: KLKXMJRCQTVSMZ-ANARSLNQSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental microsomal estrone sulfatase using [3H]E1S as substrate incubated for 30 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 524.68, ALogP 4.59, HBA 5, HBD 1, PSA 106.77, QED 0.59
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC(=O)N(Cc1ccccc1)C2=O
InChIKey: PRYAWUFXZBYACV-APDHKMKFSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental microsomal estrone sulfatase using [3H]E1S as substrate incubated for 30 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 468.58, ALogP 3.29, HBA 5, HBD 1, PSA 106.77, QED 0.69
Compound (SMILES): C=CCN1C(=O)C[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]2(C)C1=O
InChIKey: ISHMWRLINWUZQO-WIRSXHRWSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental microsomal estrone sulfatase using [3H]E1S as substrate incubated for 30 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 418.52, ALogP 2.28, HBA 5, HBD 1, PSA 106.77, QED 0.6
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC(=O)N(CCC(F)(F)F)C2=O
InChIKey: PZLZSJOMODRVQS-WWNBULGVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of sulfatase (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.5, ALogP 3.04, HBA 5, HBD 1, PSA 106.77, QED 0.68
Compound (SMILES): COc1cc2c(cc1OS(N)(=O)=O)CCN(Cc1cc(OC)c(OC)c(OC)c1)C2
InChIKey: UCKGKYGVMDYOAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin) by stopped-flow CO2 hydration assay
Measurement: Ki = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 438.5, ALogP 1.86, HBA 8, HBD 1, PSA 109.55, QED 0.67
Compound (SMILES): N#Cc1ccc(N(CCSc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1
InChIKey: HUZOQLAYVLECGM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) expressed in JEG-3 cells
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 416.49, ALogP 1.79, HBA 9, HBD 1, PSA 127.13, QED 0.55
Compound (SMILES): N#Cc1ccc(N(CCSc2ccc(OS(N)(=O)=O)c(Cl)c2)n2cnnc2)cc1
InChIKey: JQAWXNMZMUUFPR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) expressed in JEG-3 cells
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 450.93, ALogP 2.45, HBA 9, HBD 1, PSA 127.13, QED 0.52
Compound (SMILES): N#Cc1ccc(N(CCCSc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1
InChIKey: ASTHETADXNXYKI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) expressed in JEG-3 cells
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 430.52, ALogP 2.18, HBA 9, HBD 1, PSA 127.13, QED 0.4
Compound (SMILES): N#Cc1ccc(N(CCCCCSc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1
InChIKey: LOZNRCNWHBHXJN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) expressed in JEG-3 cells
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 458.57, ALogP 2.96, HBA 9, HBD 1, PSA 127.13, QED 0.34
Compound (SMILES): N#Cc1ccc(N(Cc2ccc3cc(OS(N)(=O)=O)ccc3c2)n2cnnc2)cc1
InChIKey: INKOOSJQIJJYGB-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity (unknown origin) expressed in JEG-3 cells
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 420.45, ALogP 2.36, HBA 8, HBD 1, PSA 127.13, QED 0.51
Compound (SMILES): N#Cc1ccc(N(Cc2ccc3c(Cl)c(OS(N)(=O)=O)ccc3c2)n2cnnc2)cc1
InChIKey: ZKZPGLHMNDLJIP-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity (unknown origin) expressed in JEG-3 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 454.9, ALogP 3.01, HBA 8, HBD 1, PSA 127.13, QED 0.47
Compound (SMILES): N#Cc1ccc(N(Cc2ccc3c(Br)c(OS(N)(=O)=O)ccc3c2)n2cnnc2)cc1
InChIKey: JYNPCVCDJFZCMT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) expressed in JEG-3 cells
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 499.35, ALogP 3.12, HBA 8, HBD 1, PSA 127.13, QED 0.43
Compound (SMILES): CC(C)(C#N)c1cc(Cn2cncn2)cc(Sc2ccc(OS(N)(=O)=O)c(Cl)c2)c1
InChIKey: LHZMIZLRMZEQAE-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 463.97, ALogP 3.51, HBA 8, HBD 1, PSA 123.89, QED 0.57
Compound (SMILES): CC(C)n1c(C2CCCN(C(=O)c3ccnc(N(C)C)c3)C2)nc2ccccc21
InChIKey: CHMCHPZUHRZOHF-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Biological Assay: Prokineticin receptor 1 (PKR1) antagonists may be functionally assessed by measurement of change in intracellular calcium levels induced by Gq mediated increase in inositol triphosphate (IP3) levels. The ability of a compound to block the intracellular release of calcium mediated by PK1 in RBL2H3 cells expressing human PKR1 receptors is determined as a measure of the compound's antagonist activity in vitro.Approximately 10,000 cells per assay well are seeded in normal culture medium in a 384 well plate (Corning). Twenty-four hours after seeding, the cells are loaded with a calcium sensitive fluorescent dye by replacing the culture medium with assay buffer (1× Hanks buffered saline, 25 mM HEPES, 0.1% w/v fatty acid free BSA (bovine serum albumin), pH 7.4) containing 1 mM probenecid and 1× Calcium 5 Reagent (Molecular Devices). Cells are incubated at 37° C. for 1 hour to allow for dye uptake.
Measurement: IC50 = 9060 nM (pChEMBL 5.039999961853027)
Descriptors: MW 391.52, ALogP 4.1, HBA 5, HBD 0, PSA 54.26, QED 0.67
Compound (SMILES): COc1ccc(NCCN2CCN(Cc3cc4ccccc4[nH]3)CC2)cc1
InChIKey: AYASVQUVBANNHG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 364.49, ALogP 3.41, HBA 4, HBD 2, PSA 43.53, QED 0.67
Compound (SMILES): Brc1ccc(NCCN2CCN(Cc3cc4ccccc4[nH]3)CC2)cc1
InChIKey: CCHNZOHVOULQIT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 413.36, ALogP 4.16, HBA 3, HBD 2, PSA 34.3, QED 0.64
Compound (SMILES): CCCN(CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)c1ccc(OC)cc1
InChIKey: QYPRFHORBTUPLV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 406.57, ALogP 4.21, HBA 4, HBD 1, PSA 34.74, QED 0.58
Compound (SMILES): CCCN(CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)c1ccc(Br)cc1
InChIKey: VCGDITFNZVUQSJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 455.44, ALogP 4.96, HBA 3, HBD 1, PSA 25.51, QED 0.52
Compound (SMILES): COc1ccc(NCCN2CCN(CCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: JRCIDJCJKJDOSJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 378.52, ALogP 3.45, HBA 4, HBD 2, PSA 43.53, QED 0.63
Compound (SMILES): Brc1ccc(NCCN2CCN(CCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: MLPGCAWHLVVATJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 427.39, ALogP 4.2, HBA 3, HBD 2, PSA 34.3, QED 0.59
Compound (SMILES): CCCN(CCN1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccc(OC)cc1
InChIKey: KYSNHZPEWJTUAP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.6, ALogP 4.25, HBA 4, HBD 1, PSA 34.74, QED 0.53
Compound (SMILES): CCCN(CCN1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccc(Br)cc1
InChIKey: XZUUIMQQOCYISH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 469.47, ALogP 5.01, HBA 3, HBD 1, PSA 25.51, QED 0.48
Compound (SMILES): COc1ccc(CNCCN2CCN(Cc3cc4ccccc4[nH]3)CC2)cc1
InChIKey: HZFVOEDJAMLOAK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.52, ALogP 3.08, HBA 4, HBD 2, PSA 43.53, QED 0.59
Compound (SMILES): Brc1ccc(CNCCN2CCN(Cc3cc4ccccc4[nH]3)CC2)cc1
InChIKey: JNZRXFXWSIACHM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 427.39, ALogP 3.84, HBA 3, HBD 2, PSA 34.3, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)Cc1ccc(OC)cc1
InChIKey: WMJUHVXPQPZNMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 420.6, ALogP 4.21, HBA 4, HBD 1, PSA 34.74, QED 0.53
Compound (SMILES): CCCN(CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)Cc1ccc(Br)cc1
InChIKey: PHSMQRWSBVFISF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 469.47, ALogP 4.96, HBA 3, HBD 1, PSA 25.51, QED 0.48
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CC(=O)N(c2ccc(C#N)cn2)C3)ccc2c1COC2=O
InChIKey: WOQONCRZLPNXNO-NRFANRHFSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in HEK293 cells after 30 mins by thallium flux assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 446.51, ALogP 2.48, HBA 7, HBD 1, PSA 106.76, QED 0.72
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(C#N)cn2)C3)ccc2c1COC2=O
InChIKey: BNUMSXVKMRFWBM-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 432.52, ALogP 2.96, HBA 7, HBD 1, PSA 89.69, QED 0.74
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3)CCO4)CC2)ccn1
InChIKey: XACONTOQPBZMQC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.5, ALogP 3.49, HBA 8, HBD 1, PSA 75.64, QED 0.67
Compound (SMILES): CNc1nc2c(cc(C(=O)N(C3CC3)C3CC3)n2C[C@H](O)CO)c2c1ncn2C
InChIKey: FHJUPPRBBPCLDY-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 398.47, ALogP 1.08, HBA 8, HBD 3, PSA 108.44, QED 0.55
Compound (SMILES): CNc1nc2c(cc(C(=O)N(C3CC3)C3CC3)n2CCCO)c2c1ncn2C
InChIKey: JGPYDMJYMMTSLF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 382.47, ALogP 2.11, HBA 7, HBD 2, PSA 88.21, QED 0.65
Compound (SMILES): CNc1nc2c(cc(C(=O)N(C3CC3)C3CC3)n2C[C@@H](C)O)c2c1ncn2C
InChIKey: FHXDCNAPXQOKIN-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 382.47, ALogP 2.11, HBA 7, HBD 2, PSA 88.21, QED 0.68
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(NC)nc21
InChIKey: AROSNBZOCSWNQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 352.44, ALogP 2.75, HBA 6, HBD 1, PSA 67.98, QED 0.77
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(NCCCOC)nc21
InChIKey: LGLQLJMRIVMMGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 410.52, ALogP 3.16, HBA 7, HBD 1, PSA 77.21, QED 0.55
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(NC(=O)OCCOC)nc21
InChIKey: AMBVAEZRBLSCSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 440.5, ALogP 2.9, HBA 8, HBD 1, PSA 103.51, QED 0.54
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(NC(=O)NCCOC)nc21
InChIKey: CFNPJFCYTRTKMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 439.52, ALogP 2.48, HBA 7, HBD 2, PSA 106.31, QED 0.52
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nccs3)nc21
InChIKey: IICNZQXMUDVBGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 421.53, ALogP 3.91, HBA 8, HBD 1, PSA 80.87, QED 0.51
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C)cs3)nc21
InChIKey: CWWMMHMWBHQHTQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 435.56, ALogP 4.22, HBA 8, HBD 1, PSA 80.87, QED 0.49
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3ncc(C)s3)nc21
InChIKey: CVJSZBHQUCDKPO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 435.56, ALogP 4.22, HBA 8, HBD 1, PSA 80.87, QED 0.49
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C)c(C)s3)nc21
InChIKey: IHSTUTBJVPZZHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 449.58, ALogP 4.53, HBA 8, HBD 1, PSA 80.87, QED 0.47
Compound (SMILES): CNc1nc2c(cc(-c3nnnn3C3CC3)n2C[C@H](O)CO)c2c1ncn2C
InChIKey: DVXHPBTZLUHDMH-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 383.42, ALogP 0.31, HBA 11, HBD 3, PSA 131.73, QED 0.43
Compound (SMILES): CNc1nc2c(cc(C(=O)NC3CC3)n2C[C@H](O)CO)c2c1ncn2C
InChIKey: FPVYKGCVYPJWOX-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 358.4, ALogP 0.21, HBA 8, HBD 4, PSA 117.23, QED 0.5
Compound (SMILES): CCN(C(=O)c1cc2c3c(ncn3C)c(NC)nc2n1C[C@H](O)CO)C(C)C
InChIKey: ZGAVFQNBUNSEFY-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 388.47, ALogP 1.19, HBA 8, HBD 3, PSA 108.44, QED 0.56
Compound (SMILES): CNc1nc2c(cc(C(=O)N(C)C3CC3)n2C[C@H](O)CO)c2c1ncn2C
InChIKey: OGLUSXCKVSEGPR-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 372.43, ALogP 0.55, HBA 8, HBD 3, PSA 108.44, QED 0.58
Compound (SMILES): CCc1nc(Nc2nc3c(cc(C(=O)N(C4CC4)C4CC4)n3CC)c3c2ncn3C)sc1C
InChIKey: LNRVUHYHRIIHPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 463.61, ALogP 4.78, HBA 8, HBD 1, PSA 80.87, QED 0.43
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C)c(C(=O)NC)s3)nc21
InChIKey: MFVZNKUXWWQCRL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 492.61, ALogP 3.58, HBA 9, HBD 2, PSA 109.97, QED 0.41
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C(=O)NC)c(C)s3)nc21
InChIKey: LOSVDEFLQITEHU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 492.61, ALogP 3.58, HBA 9, HBD 2, PSA 109.97, QED 0.41
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C)c(S(C)(=O)=O)s3)nc21
InChIKey: NUIONXMCWNYJPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 513.65, ALogP 3.62, HBA 10, HBD 1, PSA 115.01, QED 0.4
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C)c(C(=O)N4CCS(=O)(=O)CC4)s3)nc21
InChIKey: OCNGSWFQNRKLOR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 596.74, ALogP 3.09, HBA 11, HBD 1, PSA 135.32, QED 0.34
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C)n(C)n3)nc21
InChIKey: DECMNAIMXFYLFZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 433.52, ALogP 2.89, HBA 9, HBD 1, PSA 98.69, QED 0.5
Compound (SMILES): CCn1nc(Nc2nc3c(cc(C(=O)N(C4CC4)C4CC4)n3CC)c3c2ncn3C)cc1C
InChIKey: AURRZUHEFHUFLC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 446.56, ALogP 3.98, HBA 8, HBD 1, PSA 85.8, QED 0.46
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)nn3C)nc21
InChIKey: BIAKCAIUXMWBPY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 432.53, ALogP 3.5, HBA 8, HBD 1, PSA 85.8, QED 0.5
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)[nH]n3)nc21
InChIKey: QBMBKEGWVSJZNL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using 5-FAM-KKKKEEIYFFFG-OH substrate and ATP incubated for 180 mins by scintillation counting method
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 418.51, ALogP 3.49, HBA 7, HBD 2, PSA 96.66, QED 0.5
Compound (SMILES): c1cncc(-c2ccc3c(c2)CCc2nncn2-3)c1
InChIKey: PCEWNDFWTBFROH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells assessed as cortisol level after 3 hrs by HTRF assay in presence of 250 nM 11-deoxycortisol
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.29, ALogP 2.43, HBA 4, HBD 0, PSA 43.6, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)nc1
InChIKey: SJSYSGNFNMNHDK-HNAYVOBHSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 by cAMP assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 436.97, ALogP 3, HBA 7, HBD 0, PSA 85.28, QED 0.66
Compound (SMILES): O=S(=O)(CCO)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)c(F)c1
InChIKey: RUIBOINVBBNTJI-FXAWDEMLSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 by cAMP assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 483.99, ALogP 3.1, HBA 7, HBD 1, PSA 92.62, QED 0.59
Compound (SMILES): CCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cn3)CC2)nc1
InChIKey: MMNJPFFPWCCWMU-GHTZIAJQSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 by cAMP assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 430.57, ALogP 2.91, HBA 7, HBD 0, PSA 85.28, QED 0.64
Compound (SMILES): CC(C)c1noc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cc3F)CC2)n1
InChIKey: CXAYQFMDBUKUOW-PKOBYXMFSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 by cAMP assay
Measurement: EC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 451.56, ALogP 3.8, HBA 7, HBD 0, PSA 85.53, QED 0.6
Compound (SMILES): CC(C)c1noc(N2CCC([C@H]3C[C@H]3COCc3ccc(-n4cnnn4)cc3F)CC2)n1
InChIKey: SYYKJWTWYPYSRR-PKOBYXMFSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 by cAMP assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 441.51, ALogP 3.38, HBA 9, HBD 0, PSA 94.99, QED 0.53
Compound (SMILES): CC1(OC(=O)N2CCC([C@H]3C[C@H]3COCc3ccc(-n4cnnn4)cc3F)CC2)CC1
InChIKey: KWTCVUPNCYCSHK-PKOBYXMFSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 by cAMP assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 429.5, ALogP 3.36, HBA 7, HBD 0, PSA 82.37, QED 0.67
Compound (SMILES): COc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cc3F)CC2)nc1
InChIKey: YZCIZVFQKAHBPW-FXAWDEMLSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 by cAMP assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 449.55, ALogP 3.1, HBA 7, HBD 0, PSA 81.62, QED 0.61
Compound (SMILES): CCOc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)c(F)c3)CC2)nc1
InChIKey: VOYLJMOAUMQLCT-AZUAARDMSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 by cAMP assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 463.58, ALogP 3.49, HBA 7, HBD 0, PSA 81.62, QED 0.56
Compound (SMILES): COCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)c(F)c3)CC2)nc1
InChIKey: BMBHPWJZVXSFEP-VQTJNVASSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 by cAMP assay
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 463.58, ALogP 3.23, HBA 7, HBD 0, PSA 81.62, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(F)cn3)CC2)cc1F
InChIKey: VYUZUCFTYUNDMX-FUHWJXTLSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 by cAMP assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 437.51, ALogP 3.23, HBA 6, HBD 0, PSA 72.39, QED 0.66
Compound (SMILES): CCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)c(F)c3)CC2)nc1
InChIKey: HLLLFECGPUXECV-VQTJNVASSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 by cAMP assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 447.58, ALogP 3.65, HBA 6, HBD 0, PSA 72.39, QED 0.62
Compound (SMILES): COCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cc3F)CC2)nc1
InChIKey: KMUOWVJTLAOVPK-PZJWPPBQSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.58, ALogP 3.23, HBA 7, HBD 0, PSA 81.62, QED 0.56
Compound (SMILES): COC(C)c1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cc3F)CC2)nc1
InChIKey: SMBLEJLXWSIGJX-JEWJRUSMSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells by cAMP assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 477.6, ALogP 3.8, HBA 7, HBD 0, PSA 81.62, QED 0.54
Compound (SMILES): CCS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(COC)cn3)CC2)c(F)c1
InChIKey: CSGBBNSZGZUUSJ-RBBKRZOGSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 by cAMP assay
Measurement: EC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 477.6, ALogP 3.63, HBA 7, HBD 0, PSA 81.62, QED 0.52
Compound (SMILES): COCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(CC(=O)N4CCOCC4)cc3F)CC2)nc1
InChIKey: WTZUDEIFULEFJN-LOSJGSFVSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 by cAMP assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 512.63, ALogP 3.23, HBA 7, HBD 0, PSA 77.02, QED 0.48
Compound (SMILES): COCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(-n4cnnn4)c(F)c3)CC2)nc1
InChIKey: XXWFFIJGKMRFPX-VQTJNVASSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 by cAMP assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 453.52, ALogP 2.81, HBA 9, HBD 0, PSA 91.08, QED 0.49
Compound (SMILES): COCc1cnc(N2CCC([C@H]3C[C@H]3COCc3cc(F)c(S(C)(=O)=O)c(F)c3)CC2)nc1
InChIKey: OKMHLQPMGIELJW-RBUKOAKNSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 by cAMP assay
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 481.57, ALogP 3.37, HBA 7, HBD 0, PSA 81.62, QED 0.54
Compound (SMILES): CCc1nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(-c2nc3ccccc3s2)c(=O)[nH]1
InChIKey: GBYXJSLHZFZDTF-MEHYJIPSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: IMAP technology (Molecular Devices): A 20 ul reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 uM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 ul of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).
Measurement: IC50 = 1162 nM (pChEMBL 5.929999828338623)
Descriptors: MW 402.48, ALogP 1.12, HBA 8, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): Cc1c(NC(=O)c2ccc(F)cc2)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12
InChIKey: LAXLQPYVKNTKOK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of His-tagged full length human recombinant BTK expressed in baculovirus using fluoresceinated peptide substrate after 60 mins by fluorescent electrophoretic separation
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 563.63, ALogP 5.17, HBA 4, HBD 3, PSA 111.53, QED 0.27
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4cccc(NC(=O)c5ccc(N(C)C)cc5)c4F)c23)CC1
InChIKey: YPXWUKLQAUBCPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 592.68, ALogP 4.93, HBA 5, HBD 3, PSA 114.77, QED 0.26
Compound (SMILES): NC(=O)c1cc(-c2cccc(Cl)c2)cc2c1[nH]c1ccc(C(=O)N3CCOCC3)cc12
InChIKey: PLACFDPVFWEYQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 433.9, ALogP 4.21, HBA 3, HBD 2, PSA 88.42, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)c3[nH]c4ccc(C(=O)N5CCOCC5)cc4c3c2)cc1
InChIKey: HHDCOFSNFFPZPY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.48, ALogP 3.57, HBA 4, HBD 2, PSA 97.65, QED 0.52
Compound (SMILES): NC(=O)c1cc(-c2ccc(Cl)cc2)cc2c1[nH]c1ccc(C(=O)N3CCOCC3)cc12
InChIKey: DTYMNUUFPNDICI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 433.9, ALogP 4.21, HBA 3, HBD 2, PSA 88.42, QED 0.51
Compound (SMILES): COc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c3c2)c1
InChIKey: GBXATFDIRDSUJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 442.52, ALogP 3.48, HBA 4, HBD 2, PSA 91.66, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c3c2)cc1
InChIKey: IUPRLGUKGBVJMA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 442.52, ALogP 3.48, HBA 4, HBD 2, PSA 91.66, QED 0.51
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4ccc(Cl)c(Cl)c4)cc23)CC1
InChIKey: YTPYBCDEIOVHHS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 481.38, ALogP 4.78, HBA 3, HBD 2, PSA 82.43, QED 0.44
Compound (SMILES): CC(=O)Nc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c3c2)c1
InChIKey: CMWWMUUHIPCFLS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 469.55, ALogP 3.43, HBA 4, HBD 3, PSA 111.53, QED 0.43
Compound (SMILES): C[C@@H](Oc1nc(-c2cnn(C(F)F)c2)cc2ncsc12)[C@H]1CNC(=O)O1
InChIKey: BOAKEOMCZWRBDF-RDDDGLTNSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-CD32 stimulated CD14+ human monocytes in presence of 90% human blood assessed as phospho-SLP76 level preincubated for 30 mins followed by anti-CD32 stimulation measured after 5 mins by flow cytometric analysis
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 381.36, ALogP 2.83, HBA 8, HBD 1, PSA 91.16, QED 0.73
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C)c2)cc2ncsc12)[C@H]1CNC(=O)C1
InChIKey: MQEBEQHUWNEFHX-ZYHUDNBSSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-igM stimulated human Ramos B cells assessed as phospho-BLNK level preincubated for 30 mins followed by anti-IgM stimulation measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 342.42, ALogP 2.6, HBA 6, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): C[C@@H](Oc1nc(-c2cnn(C)c2)cc2ncsc12)[C@H]1CNC(=O)C1
InChIKey: ARQUPPGWWWYWOI-NXEZZACHSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-igM stimulated human Ramos B cells assessed as phospho-BLNK level preincubated for 30 mins followed by anti-IgM stimulation measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 343.41, ALogP 2, HBA 7, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C)c2)cc2nscc12)[C@H]1CNC(=O)C1
InChIKey: KTRYUWPHTHSFQT-ZYHUDNBSSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-igM stimulated human Ramos B cells assessed as phospho-BLNK level preincubated for 30 mins followed by anti-IgM stimulation measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 342.42, ALogP 2.6, HBA 6, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): C[C@@H](Oc1nc(-c2cnn(C)c2)cc2nscc12)[C@H]1CNC(=O)C1
InChIKey: UVAKITWUHZQGNR-NXEZZACHSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-igM stimulated human Ramos B cells assessed as phospho-BLNK level preincubated for 30 mins followed by anti-IgM stimulation measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 343.41, ALogP 2, HBA 7, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): COc1ccc(-c2cc3ncsc3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)cc1OC
InChIKey: OTUKQYFHRKKGEI-DGCLKSJQSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-igM stimulated human Ramos B cells assessed as phospho-BLNK level preincubated for 30 mins followed by anti-IgM stimulation measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 399.47, ALogP 3.28, HBA 7, HBD 1, PSA 82.57, QED 0.68
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C)c2)cc2nscc12)[C@H]1CNC(=O)O1
InChIKey: MKTGBKHCRFUALQ-RFAUZJTJSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-igM stimulated human Ramos B cells assessed as phospho-BLNK level preincubated for 30 mins followed by anti-IgM stimulation measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 344.4, ALogP 2.57, HBA 7, HBD 1, PSA 78.27, QED 0.79
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C(F)F)c2)cc2nscc12)[C@H]1CNC(=O)C1
InChIKey: BZKWGWDFLNUVMV-MWLCHTKSSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-igM stimulated human Ramos B cells assessed as phospho-BLNK level preincubated for 30 mins followed by anti-IgM stimulation measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 378.4, ALogP 3.46, HBA 6, HBD 1, PSA 69.04, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2cccc3ccccc23)cc1
InChIKey: CQSZJPKSXWNIRM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of APMA-activated human recombinant MMP9 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 10890 nM (pChEMBL 4.960000038146973)
Descriptors: MW 427.53, ALogP 4.84, HBA 4, HBD 1, PSA 75.76, QED 0.51
Compound (SMILES): Cc1ccccc1C1=NN(c2ccc(S(N)(=O)=O)cc2)C(c2cccc3ccccc23)C1
InChIKey: LIWWLVIGWDNERW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of APMA-activated human recombinant MMP9 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 441.56, ALogP 5.15, HBA 4, HBD 1, PSA 75.76, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccccc3Cl)CC2c2cccc3ccccc23)cc1
InChIKey: ARAZNEJIUPWBGX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of APMA-activated human recombinant MMP9 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 11970 nM (pChEMBL 4.920000076293945)
Descriptors: MW 461.97, ALogP 5.5, HBA 4, HBD 1, PSA 75.76, QED 0.44