lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)C3(C(=O)NCc4ccc(F)cc4)CC3)cc2F)n1
InChIKey: JUOADJCZPXXWKX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 45 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.42, ALogP 3.16, HBA 6, HBD 3, PSA 119.23, QED 0.49
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1ccc(C(=O)O)cc1)C2=O
InChIKey: CGRNQIZGGDUULW-NVNXTCNLSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine-oxidase using xanthine as substrate after 5 mins by spectrophotometric method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 296.28, ALogP 3.01, HBA 4, HBD 1, PSA 72.83, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(Nc2nc(Oc3c(C)cc(/C=C/C#N)cc3C)c3sccc3n2)CC1
InChIKey: YUZDXZRUOMKNCS-SOFGYWHQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 509.68, ALogP 7.02, HBA 7, HBD 1, PSA 74.07, QED 0.27
Compound (SMILES): COC(=O)Cn1sc2ccccc2c1=O
InChIKey: KNYFJYVFUYERQR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV2 6xHis-tag-Main protease containing modified HRV-3C expressed in Escherichia coli using Mca-AVLQSGFR-K(Dnp)K peptide substrate assessed as fluorescent intensity
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 223.25, ALogP 1.24, HBA 5, HBD 0, PSA 48.3, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=NC1c1ccc(Cl)cc1Cl
InChIKey: HYOCBTTZXCDPCE-ATNAJCNCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.41, ALogP 3.14, HBA 9, HBD 2, PSA 113.35, QED 0.53
Compound (SMILES): N#Cc1ccc2c(c1)[nH]c(=O)n2[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1
InChIKey: MYNRZMIPPXBMLY-WKILWMFISA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human 6xHis-tagged TNKS1 ART domain (1030 to 1317 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate preincubated for 10 mins measured after 30 mins by fluorescence assay
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 468.91, ALogP 4.01, HBA 8, HBD 1, PSA 118.07, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1S(=O)(=O)N1CCOCC1
InChIKey: JVTKSOWJHPPTJU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence of NADH by RP-HPLC method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 495.53, ALogP 3.66, HBA 7, HBD 1, PSA 93.14, QED 0.52
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)n2ncnc2c1
InChIKey: OAEPDIOJHOTRRM-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 234.26, ALogP 2.58, HBA 4, HBD 0, PSA 53.98, QED 0.65
Compound (SMILES): CC[C@@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: IFSDAJWBUCMOAH-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 415.43, ALogP 3.75, HBA 7, HBD 2, PSA 101.38, QED 0.45
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3ncnc(NCc4cccc(I)c4)c32)[C@H](O)[C@@H]1O
InChIKey: UDSQFGJTWBJSMK-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 573.25
Compound (SMILES): Cc1nc2ccccc2n1CCOc1ccc(N2C(=O)c3ccccc3NC2c2ccccc2F)cc1
InChIKey: RHWBLSQFORRSET-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 492.55, ALogP 6.33, HBA 5, HBD 1, PSA 59.39, QED 0.3
Compound (SMILES): O=C1C[C@@H]2CS[C@]3(C(=O)Nc4cccc(Br)c43)[C@H](c3ccc(Br)cc3)[C@H]2CN1c1ccc(F)cc1F
InChIKey: FUMKEIBDBHOVIB-PYOZGPNLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of PMDM6-F peptide binding to MDM2 binding domain (1 to 118 residues) (unknown origin) by fluorescence polarization binding assay
Measurement: Kd = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 634.34, ALogP 6.84, HBA 3, HBD 1, PSA 49.41, QED 0.34
Compound (SMILES): CN1C(=O)CCc2ccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc21
InChIKey: RKBUWZDAGOVIBD-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 422.48, ALogP 5.02, HBA 4, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): CNc1nc(CCc2cccc(F)c2)nc2sc(C(=O)O)c(C)c12
InChIKey: XDFDOBAEDLQMFE-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 345.4, ALogP 3.66, HBA 5, HBD 2, PSA 75.11, QED 0.74
Compound (SMILES): COc1ccc(CN(CC(=O)N2CCC(CN)CC2)c2ccc(C#N)cc2)cc1F
InChIKey: XDSLEWVHSUVCPM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human hERG by patch clamp method
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 410.49, ALogP 2.91, HBA 5, HBD 1, PSA 82.59, QED 0.76
Compound (SMILES): CCOc1cc(/C=C2\Oc3cccc(OC)c3C2=O)ccc1O
InChIKey: XJCSNCIQDUDMHE-YBEGLDIGSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 312.32, ALogP 3.42, HBA 5, HBD 1, PSA 64.99, QED 0.88
Compound (SMILES): COc1cc(C(=O)OC2OC[C@@H](OC(=O)c3cc(Br)c(OC)c(OC)c3)[C@H](OC(=O)c3cc(Br)c(OC)c(OC)c3)[C@H]2OC(=O)c2cc(Br)c(OC)c(OC)c2)cc(Br)c1OC
InChIKey: DMGOZKHCJUZNEL-ORHRHGBZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using p-NPP as substrate after 30 mins by UV-spectroscopic analysis
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1122.35
Compound (SMILES): O=C1CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: AFSPIZADIRHOAL-LEWNWLTKSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 929.09, ALogP 4.05, HBA 7, HBD 7, PSA 217.28, QED 0.1
Compound (SMILES): Cc1cc2nc3c(nc2cc1C)C1(C(C#N)=C(N)N(Cc2ccccc2)C(NCc2ccccc2)=C1[N+](=O)[O-])c1ccccc1-3
InChIKey: CGXIOTWPJFYRNX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 591.68, ALogP 5.96, HBA 8, HBD 2, PSA 134, QED 0.18
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3cccc(F)c3)cc1)C2.[Br-]
InChIKey: UGIYTGKWIIYFRQ-ZIOFAICLSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 6 mins followed by substrate addition measured up to 180 sec by Ellman's method
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 390.43, ALogP 4, HBA 3, HBD 0, PSA 39.41, QED 0.49
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CN1C(=O)OCC1C2
InChIKey: ZEIDIAVJECYUTI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B isolated from human U937 cells using [3H]-cAMP incubated for 30 mins
Measurement: IC50 = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 325.36, ALogP 3.15, HBA 4, HBD 0, PSA 48, QED 0.87
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccc(Cl)cc1)C(=O)O
InChIKey: GPUXNVYHKPLPND-QFIPXVFZSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 in human SH-SY5Y cells assessed as reduction in MDM4 interaction with p53 after 10 mins by quantitative sandwich immune-enzymatic assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 407.9, ALogP 4.67, HBA 2, HBD 2, PSA 66.4, QED 0.57
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LLCKWEISJGAWKL-NOLDGVLCSA-N
Target: Growth factor receptor-bound protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14451
Assay: Binding affinity to GST-tagged GRB7-SH2 (415 to 532 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) in 50 mM sodium phosphate buffer by SPR analysis
Measurement: Kd = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 1417.52
Compound (SMILES): CC(C)c1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1
InChIKey: WARZIEDGZWSWFA-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor assessed as inhibition of 5-HT-induced calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 301.39, ALogP 1.86, HBA 6, HBD 1, PSA 62.64, QED 0.9
Compound (SMILES): COc1ccc(C2=NN(c3ccccc3)C(c3cccc(Cl)c3Cl)C2)cc1
InChIKey: RAONNGGZQOGLDX-UHFFFAOYSA-N
Target: Basic phospholipase A2 VRV-PL-VIIIa (SINGLE PROTEIN), Daboia russelii
UniProt: P59071
Assay: Inhibition of Vipera russelii venom sPLA2 using DMPC as substrate preincubated for 2 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 11930 nM (pChEMBL 4.920000076293945)
Descriptors: MW 397.31, ALogP 6.36, HBA 3, HBD 0, PSA 24.83, QED 0.51
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)n(CCCO)c(=O)n1Cc1ccccc1
InChIKey: KIXJQQIGSIBLEV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 380.4, ALogP 1.25, HBA 8, HBD 1, PSA 90.76, QED 0.54
Compound (SMILES): CCn1c2ccccc2c2cc(/C=C/c3cc(N4CCOCC4)c4ccccc4[n+]3C)ccc21.[I-]
InChIKey: XQILLMYCNXPKJS-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 448.59, ALogP 5.8, HBA 3, HBD 0, PSA 21.28, QED 0.32
Compound (SMILES): CCC(C)(C)C(=O)N(C)Cc1sccc1C
InChIKey: BVPOXNLFLCCXFZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 = 2527 nM (pChEMBL 5.599999904632568)
Descriptors: MW 239.38, ALogP 3.45, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(CN2CCNCC2)c2ccccc21
InChIKey: XHSVVNGVIDEDRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 355.46, ALogP 2.28, HBA 5, HBD 1, PSA 54.34, QED 0.78
Compound (SMILES): COc1cc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4F)c32)ccc1Cl
InChIKey: GWILFXLYZBXXRV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 549.45, ALogP 8.37, HBA 4, HBD 0, PSA 27.05, QED 0.23
Compound (SMILES): C[C@@H](O)[C@H](NC1CCc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)C(=O)NO
InChIKey: KMKTZMSHPRWKSW-HPTJLLMFSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.55, ALogP 1.75, HBA 6, HBD 4, PSA 94.06, QED 0.31
Compound (SMILES): COc1ccc(C2=CC(=O)C(=O)c3c(-c4ccccc4)cn(S(=O)(=O)c4ccccc4)c32)cc1
InChIKey: YKJPTWDBLREOSX-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Binding affinity to human full length recombinant His-tagged HuR expressed in Escherichia coli Rosetta DH5alpha assessed as inhibition of interaction with single-strand Bi-AU RNA probe by AlphaScreen assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 469.52, ALogP 4.6, HBA 6, HBD 0, PSA 82.44, QED 0.4
Compound (SMILES): CNS(=O)(=O)c1sc(N(C)C(=O)Cc2ccc(-c3ccccc3F)cc2)nc1C
InChIKey: LMMQXRPOQVNCHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human Carbonic anhydrase 1 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 433.53, ALogP 3.37, HBA 5, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): COc1ccc(C(=O)NCCCCC(=O)Nc2ccc(CC(=O)NO)cc2)cc1
InChIKey: CZHJNJOBCSONKC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX-beta using LPC 16:0 as substrate by Amplex Red PLD assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 399.45, ALogP 2.28, HBA 5, HBD 4, PSA 116.76, QED 0.28
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)N([C@H]2CCN(C(=O)C(C)C)C2)C(=O)N(c2ccccc2Cl)C3)ccc1N1CCN(C)CC1
InChIKey: OUTKNLODFSGJDT-VWLOTQADSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 603.17, ALogP 5.14, HBA 7, HBD 1, PSA 88.15, QED 0.42
Compound (SMILES): COCO[C@H]1C[C@H]2OC(C)(C)OC[C@]23[C@@H]2[C@@H](CC[C@]3(O)C1)[C@@]1(OCOC)CC[C@H](C(=O)O)[C@@]1(C)C[C@H]2OCOC
InChIKey: WZIXHRNUHHQZKD-UKIYITPLSA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P07340
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 572.69, ALogP 2.92, HBA 10, HBD 2, PSA 131.37, QED 0.37
Compound (SMILES): c1ccc(-c2nnc3sc(-c4ccc5c(c4)OCO5)nn23)nc1
InChIKey: RTVBXDMVTQZDCO-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 323.34, ALogP 2.64, HBA 8, HBD 0, PSA 74.43, QED 0.56
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)NC4CCN(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NKIXUWMHDOVYEY-DSSMMGBBSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human HA-tagged SGLT1 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 627.85, ALogP 2.86, HBA 8, HBD 5, PSA 131.36, QED 0.26
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1
InChIKey: HCJQCTLLGILCCL-DEOSSOPVSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 588.69, ALogP 4.08, HBA 8, HBD 1, PSA 97.38, QED 0.44
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(C2CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)CC1
InChIKey: KYIFKNZVLRZZCP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 562.64, ALogP 5.74, HBA 5, HBD 2, PSA 77.15, QED 0.32
Compound (SMILES): N[C@@H]1CO[C@@H](CCCCCCCCOCC2CCCCC2)[C@H]1O
InChIKey: YZUVRSLQHFKWDB-QYZOEREBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK1 (1 to 384 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 327.51, ALogP 3.4, HBA 4, HBD 2, PSA 64.71, QED 0.57
Compound (SMILES): COc1ccc2nc(-c3cccs3)c(NCc3ccccc3)n2c1
InChIKey: PKOYHISXNXPPGM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 335.43, ALogP 4.68, HBA 5, HBD 1, PSA 38.56, QED 0.58
Compound (SMILES): c1ccc(Cn2cc(CNc3cccnc3)c3ccccc32)cc1
InChIKey: FXRHZHGEENHPFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Positive allosteric modulation of human 5-HT2C receptor expressed in human HeLa-K1 cells assessed as potentiation of 5-HT-induced inositol monophosphate release after 20 mins by HTRF assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 313.4, ALogP 4.7, HBA 3, HBD 1, PSA 29.85, QED 0.58
Compound (SMILES): N#Cc1c(-c2cccc3ccccc23)cc(-c2ccc3ccccc3c2)[nH]c1=O
InChIKey: XFUVPGVOHRRGFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 measured after 5 mins by ELISA relative to control
Measurement: IC50 = 10040 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 5.89, HBA 2, HBD 1, PSA 56.65, QED 0.42
Compound (SMILES): Nc1nc(Nc2ccc(OCCN3CCCC3)c(F)c2)nn1C(=O)c1ccc(N2CCOCC2)cc1
InChIKey: IZKSSKMISWVDEJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl in human HeLa cells assessed as reduction in AKT phosphorylation at Ser 473 residues pre-incubated for 1 hr before preclustered anti-Axl antibody stimulation by Western blot analysis
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 495.56, ALogP 2.74, HBA 10, HBD 2, PSA 110.77, QED 0.49
Compound (SMILES): Cc1ccc(N2CCN(CCC3C(=O)Nc4ccccc43)CC2)cc1C
InChIKey: FHTCFDIRPCKGKO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2 receptor
Measurement: Ki = 1842 nM (pChEMBL 5.739999771118164)
Descriptors: MW 349.48, ALogP 3.55, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)OCC1CN1Cc1ccccc1)C2
InChIKey: CJCRSGVCWCGTRH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.43, ALogP 2.49, HBA 6, HBD 0, PSA 64.84, QED 0.42
Compound (SMILES): CCN1C(=O)S/C(=C\c2ccc(N3CCCC3)c(F)c2)C1=O
InChIKey: ABBSYEVTZRYOEH-UVTDQMKNSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.39, ALogP 3.48, HBA 4, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): Cc1cc(Cn2nc(C(=O)O)cc2C)n2nc(-c3ccccc3)cc2c1
InChIKey: OCJUAXMHOFCFIC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 346.39, ALogP 3.56, HBA 5, HBD 1, PSA 72.42, QED 0.61
Compound (SMILES): NC(=O)c1cc(-c2ccncc2Br)c[nH]1
InChIKey: ABQPSWBTYGJNRT-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His-tagged human CDK8/Cyclin C expressed in baculovirus expression system using Ulight-GS peptide as substrate after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 266.1, ALogP 1.94, HBA 2, HBD 2, PSA 71.77, QED 0.87
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc([N+](=O)[O-])cc2C(=O)O)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: SBHOYZHCJOZKIP-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 483.41, ALogP 2.64, HBA 9, HBD 4, PSA 207, QED 0.14
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4ccccc4)c3)cc1OC2
InChIKey: KZWLZLUTYGMNBM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to wild type human biotin labelled p38 alpha (9 to 352 residues) expressed in sf21 insect cells SPR analysis
Measurement: Kd = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 594.64, ALogP 5.01, HBA 7, HBD 3, PSA 109, QED 0.26
Compound (SMILES): CC(C)c1cc2cccnc2c(N2CCCN(Cc3csc(-c4ccccc4)n3)CC2)n1
InChIKey: ICIBPEHFZOMXPM-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]CXCL12 from human CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 443.62, ALogP 5.59, HBA 6, HBD 0, PSA 45.15, QED 0.4
Compound (SMILES): COC(=O)c1scc(-c2ccc(NC(=O)c3ccccn3)cc2)c1OC
InChIKey: MEKXLSVHAOOVME-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using pNPP substrate
Measurement: IC50 = 11290 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.41, ALogP 3.86, HBA 6, HBD 1, PSA 77.52, QED 0.69
Compound (SMILES): COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(CC2CCOCC2)CC4(F)F)cc1
InChIKey: LYJSPCIIWWKSML-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of full length GST-tagged PDE1B (unknown origin) assessed as decrease in FAM-cAMP hydrolysis preincubated for 5 mins followed by FAM-cAMP addition measured after 30 mins by IMAP assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 501.56, ALogP 3.5, HBA 9, HBD 0, PSA 73.89, QED 0.42
Compound (SMILES): CCCn1c(Nc2ccc(F)cc2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: UOZZRUQZHWNQEW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.42, ALogP 4.07, HBA 5, HBD 2, PSA 75.6, QED 0.72
Compound (SMILES): Cc1cc(C2CCCN(C(=O)c3ccc4c(c3)CCC4)C2)n2ncnc2n1
InChIKey: PMUIGVOIIHXIPC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by IMAP assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 361.45, ALogP 2.94, HBA 5, HBD 0, PSA 63.39, QED 0.7
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CCN(Cc2ccc(F)cc2)C4)cn1
InChIKey: VZQMWTRMDBGERH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 460.52, ALogP 2.3, HBA 9, HBD 1, PSA 97.7, QED 0.5
Compound (SMILES): CCC(CC)(c1ccc(O)cc1)c1c[nH]c2c(NS(C)(=O)=O)cccc12
InChIKey: LWKGAONEVXEDIW-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from MR overexpressed in human 293 cells measured after overnight incubation by TopCount method
Measurement: Ki <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 372.49, ALogP 4.35, HBA 3, HBD 3, PSA 82.19, QED 0.6
Compound (SMILES): CC(C)c1cc(-c2onc(C(=O)N[C@@H](C(=O)NC3(CO)CC3)C(C)C)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
InChIKey: KOMGDODNVKRZQT-MUUNZHRXSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombinant Hsp90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 606.72, ALogP 3.77, HBA 9, HBD 5, PSA 157.39, QED 0.22
Compound (SMILES): COc1cccc(C(=O)C(CC2CCN(Cc3ccccc3)CC2)C(C)=O)c1
InChIKey: CHPNWZMYUOTTSE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 1776 nM (pChEMBL 5.75)
Descriptors: MW 379.5, ALogP 4.39, HBA 4, HBD 0, PSA 46.61, QED 0.5
Compound (SMILES): Cc1cc(-c2sc(Cc3cccc(Cl)c3)nc2C)ccc1C(N)=O
InChIKey: JTTGDDMOQYSNPD-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 356.88, ALogP 4.77, HBA 3, HBD 1, PSA 55.98, QED 0.73
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: UIRWGVLTPPSGEN-NDBXHCKUSA-N
Target: Mu opioid receptor-like OR2 (SINGLE PROTEIN), Danio rerio
UniProt: B8JHS2
Assay: Displacement of [3H]DPN from zebrafish mu opioid receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 612.75, ALogP -0.18, HBA 8, HBD 6, PSA 196.95, QED 0.16
Compound (SMILES): COc1cc(C)c(F)cc1-c1cc2c(NC(Cc3ccccc3)P(=O)(O)O)ncnc2s1
InChIKey: KZUXEWQOCWXSFD-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of N-terminal His-tagged human recombinant FPPS expressed in Escherichia coli BL21 (DE3) using GPP and [3H]-IPP as substrate preincubated for 10 mins before substrate addition measured after 8 mins by liquid scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 473.47, ALogP 4.97, HBA 6, HBD 3, PSA 104.57, QED 0.33
Compound (SMILES): CNCc1cc(C#N)cc(CCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
InChIKey: LZRIWRSTZKXHTC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of calmodulin/10 uM H4B by hemoglobin capture assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 316.41, ALogP 3.19, HBA 4, HBD 2, PSA 74.73, QED 0.76
Compound (SMILES): COC(=O)c1c[nH]c2ncc(-c3ccco3)cc12
InChIKey: RBTBUWGGZRXIHJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human His-tagged AXL expressed in insect cells after 60 mins by Z'-LYTE assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 242.23, ALogP 2.61, HBA 4, HBD 1, PSA 68.12, QED 0.7
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cccc(F)c1F)c1ccc(C(=O)O)cc1
InChIKey: VKIBSGBBHPHLTP-NSHDSACASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 432.81, ALogP 4.99, HBA 4, HBD 2, PSA 88.52, QED 0.57
Compound (SMILES): S=c1oc(-c2ccc3c(c2)OCCO3)nn1CN1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: XDCBUVVNKLMPCU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by enzyme immuno assay
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 479.39, ALogP 4.73, HBA 8, HBD 0, PSA 55.9, QED 0.5
Compound (SMILES): OB(O)c1ccc(CCCN2CCC(c3nc(O)c(Cc4ccc(Cl)c(Cl)c4)s3)CC2)cc1
InChIKey: ZMZYMVIKMFQKCX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX using TG-mTMP as substrate after 2 hrs by fluorometric analysis
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 505.28
Compound (SMILES): O=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c2)oc2cc(OS(=O)(=O)[O-])cc(OCCCCOc3cc(OS(=O)(=O)[O-])cc4oc(-c5ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c5)c(OS(=O)(=O)[O-])c(=O)c34)c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: HQQQZZFVKUKQOG-UHFFFAOYSA-F
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Allosteric inhibition of full length human plasmin by using chromogenic substrate spectrozyme PL preincubated for 5 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 1299.08
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)CC(NCc1cccnc1)CC3
InChIKey: MQFKBKSSWPIHMP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 453.57, ALogP 4.1, HBA 7, HBD 1, PSA 72.7, QED 0.43
Compound (SMILES): O=C(O)c1cccc(Cn2cc(C3c4ccccc4C=Cc4ccccc43)c(=S)[nH]c2=O)c1
InChIKey: WCLOHKVCSWZJEE-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R expressed in human Jurkat cells assessed as inhibition of UTP-activated intracellular calcium mobilization by fluo-3AM dye based fluorescence assay
Measurement: Kd = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452.54, ALogP 5.32, HBA 4, HBD 2, PSA 75.09, QED 0.36
Compound (SMILES): O=C(Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1)Nc1ccccc1Cl
InChIKey: DZPBBXZMXUDUIQ-NRFANRHFSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant full length human DGAT1 expressed in Sf9 insect cells using 1,2-didecanoyl-sn-glycerol as substrate after 60 mins in presence of palmitoyl-1-14C coenzyme A by scintillation counting
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 464.91, ALogP 4.74, HBA 4, HBD 3, PSA 111.63, QED 0.5
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc(SCC(=O)Nc3ccc(Cl)cc3)c2C#N)cc1
InChIKey: PGHVEBIGUBDQOE-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Inhibition of ELAV1 (unknown origin)-ARE TNFalpha complex formation after 20 mins by liquid scintillation counting method
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 449.92, ALogP 4.47, HBA 7, HBD 2, PSA 124.82, QED 0.53
Compound (SMILES): COc1ccccc1CCc1nc2cc(-c3c(C)noc3C)ccc2n1CCN1CCOCC1
InChIKey: CXBBGOPKIOGUCX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 460.58, ALogP 4.43, HBA 7, HBD 0, PSA 65.55, QED 0.39
Compound (SMILES): Cc1cc(Nc2nc(NCCc3c[nH]c4ccccc34)c3cc(Cl)ccc3n2)cc2cn[nH]c12
InChIKey: KIBIXLNZTYVMJL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of recombinant human N-terminal GST-fused PAK4 (1 to 591 residues) expressed in baculovirus expression system using S2 as substrate measured after 40 mins by HTRF assay
Measurement: IC50 = 2334 nM (pChEMBL 5.630000114440918)
Descriptors: MW 467.96, ALogP 6.35, HBA 5, HBD 4, PSA 94.31, QED 0.23
Compound (SMILES): CCOc1cc(NC(=O)CCCCCCC(=O)Nc2cc(-c3ccccc3)ccc2N)cc2c1OCC([N+](=O)[O-])=C2
InChIKey: YPCLGECGBCKRJH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence analysis
Measurement: IC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 558.64, ALogP 6.26, HBA 7, HBD 3, PSA 145.82, QED 0.1
Compound (SMILES): Cc1[nH]nc(Nc2nc(Nc3ccc(NC(=O)C4CC4)cc3)nc(N3CCN(C)CC3)n2)c1C
InChIKey: KIIJOTVRUKDROR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 462.56, ALogP 2.8, HBA 9, HBD 4, PSA 126.99, QED 0.42
Compound (SMILES): Cc1ccc(COc2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIKey: CMEFAKXCRPHXQE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 316.36, ALogP 3.98, HBA 5, HBD 1, PSA 70.83, QED 0.77
Compound (SMILES): C[C@H](c1ccccc1CN)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21
InChIKey: QNPVFTFSQQWDEN-GFCCVEGCSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells incubated for 5 mins measured at 10 secs interval by PatchXpress automated electrophysiology method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 460.46, ALogP 3.14, HBA 7, HBD 2, PSA 120.22, QED 0.43
Compound (SMILES): Cc1cc2c(cc1N1Cc3cn(CC(F)(F)F)c(=O)cc3NC1=O)OC(c1ncccc1F)CC2
InChIKey: LLMKEJJSPOWDTI-UHFFFAOYSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 488.44, ALogP 4.87, HBA 5, HBD 1, PSA 76.46, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C[Se][Se]C[C@H](CC(C)C)NS(=O)(=O)c2ccc(C)cc2)CC(C)C)cc1
InChIKey: SQEXWKCCTMLOMX-ZEQRLZLVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 666.67
Compound (SMILES): Cn1cc(-c2cc3c(cc2C(F)F)N(c2cc(N4CCOCC4)c4c(c2)n(C)c(=O)n4C)CCC3)cn1
InChIKey: WBUKZCOFHIPRBL-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 508.57, ALogP 4.14, HBA 8, HBD 0, PSA 60.46, QED 0.41
Compound (SMILES): Cc1cc(Nc2nc(C(=O)N3CCNC(=O)C3)nc3ccc(Cl)cc23)n[nH]1
InChIKey: DCJXIFWOSUVWRA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 2408 nM (pChEMBL 5.619999885559082)
Descriptors: MW 385.82, ALogP 1.63, HBA 6, HBD 3, PSA 115.9, QED 0.63
Compound (SMILES): COc1cc(-c2c[nH]c3cnccc23)ccn1
InChIKey: TZOGPSCNLFATRU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 225.25, ALogP 2.63, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): CCOP(=O)(OCC)C(CCCc1ccccc1)CSC(C)=O
InChIKey: REPHMPMKUHEYEJ-UHFFFAOYSA-N
Target: GIM-1 protein (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q704V1
Assay: Inhibition of Pseudomonas aeruginosa 6His-tagged GIM-1 (Q19 to D250 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 358.44, ALogP 4.92, HBA 5, HBD 0, PSA 52.6, QED 0.53
Compound (SMILES): C[C@@H]1CN(c2cncnc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: SEBIUVSOPMKTJR-CYBMUJFWSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 364.41, ALogP 0.74, HBA 9, HBD 0, PSA 92.93, QED 0.67
Compound (SMILES): O=C1C[C@@H](c2c[nH]c3ccc(Cl)cc23)C(=O)N1
InChIKey: COWAQTUWATVJAN-QMMMGPOBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.67, ALogP 1.95, HBA 2, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1ccc(Nc2ncc3nnn(C4CCCC4)c3n2)cc1
InChIKey: KRIXACWMNODMEB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 465.56, ALogP 4.53, HBA 9, HBD 2, PSA 123.92, QED 0.31
Compound (SMILES): Cn1c(N2CCNC(c3ccccc3Br)C2)nc(-c2ccncc2)cc1=O
InChIKey: OKUAKVZORMDHJT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 426.32, ALogP 2.76, HBA 6, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(OCc2cccc(C(F)(F)F)c2)c1
InChIKey: DZOWZEWEGZNFOK-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 323.27, ALogP 4.53, HBA 3, HBD 0, PSA 52.37, QED 0.6
Compound (SMILES): CCN(Cc1cccs1)C(=O)COc1ccc(C#N)cc1
InChIKey: GZLZETXBCITNSC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 1985 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.38, ALogP 3.05, HBA 4, HBD 0, PSA 53.33, QED 0.82
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)ccc1Oc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIKey: PSRWNAXGTLCGIF-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: IC50 = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 430.29, ALogP 5.97, HBA 3, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): COc1cccnc1Cn1ccc2nc(N)nc(NCc3cc(C)on3)c21
InChIKey: IEFMSURTOUNQEP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 365.4, ALogP 2.37, HBA 9, HBD 2, PSA 116.91, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)c(NC)n2)ccc1C
InChIKey: GUPUUJHIMIFKGZ-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 603.61, ALogP 6.53, HBA 7, HBD 5, PSA 137.14, QED 0.14
Compound (SMILES): C#CCSc1nc(NNC(N)=O)c(C#N)c(-c2ccc(C(C)C)cc2)n1
InChIKey: PIKBOZAQYIHUGC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 366.45, ALogP 2.86, HBA 6, HBD 3, PSA 116.72, QED 0.31
Compound (SMILES): N=C(N)NC(=O)OCc1cccc(N2CCC(Oc3cccnc3)CC2)c1F.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: BSBXBRRSXZODLO-LREBCSMRSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells preincubated for 20 mins followed by [14C]-benzylamine addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 387.42, ALogP 2.39, HBA 6, HBD 3, PSA 113.56, QED 0.54
Compound (SMILES): Cc1nnc2sc(-c3cc4c(s3)CCCC4)nn12
InChIKey: QUPNUWIWXVNGHT-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 6505 nM (pChEMBL 5.190000057220459)
Descriptors: MW 276.39, ALogP 3.1, HBA 6, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3cncnc3)CC4)cc(C(F)(F)F)c2)CC1
InChIKey: HDTCSYZQKDPDHW-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 510.56, ALogP 4.06, HBA 6, HBD 1, PSA 64.6, QED 0.56