lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1cc(-c2csc(C(=O)NC3CCN(C(=O)OCc4cc(Cl)cc(Cl)c4)CC3)n2)ccc1Cl
InChIKey: MSUUIIGGSDPXMH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 = 4.47 nM (pChEMBL 8.350000381469727)
Descriptors: MW 603.94, ALogP 4.95, HBA 7, HBD 2, PSA 131.69, QED 0.41
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)n(C)c1C(=O)N1CCC(CO)CC1
InChIKey: ZVIZICSITCMPPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 363.46, ALogP 3.39, HBA 4, HBD 1, PSA 58.36, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(CN3CCN(C)CC3)c3ccccc32)cc1
InChIKey: HIMJPFQZTGXGGE-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 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 383.52, ALogP 2.93, HBA 5, HBD 0, PSA 45.55, QED 0.69
Compound (SMILES): CCCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: LSYQXMJJKPAMCG-TXEJJXNPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 337.45, ALogP 1.64, HBA 5, HBD 2, PSA 90.98, QED 0.8
Compound (SMILES): Cc1n[nH]c2cc(Nc3nc(NCC(F)(F)F)c4occc4n3)ccc12
InChIKey: AVZLWQIRCCLZBT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of C-terminal His-tagged Syk catalytic domain (356 to 635 residues) (unknown origin) using biotin-TYR1 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 362.32, ALogP 4.13, HBA 6, HBD 3, PSA 91.66, QED 0.51
Compound (SMILES): Nc1ccc(F)cc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1
InChIKey: WXHHICFWKXDFOW-BJMVGYQFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 10 mins followed by addition of substrate fluor De Lys green measured after 30 mins by fluorescent plate reader analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 390.42, ALogP 3.38, HBA 4, HBD 3, PSA 97.11, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: FLCNHGDFYIUNSD-HBLAKGRZSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 985.29, ALogP 0.21, HBA 11, HBD 14, PSA 370.59, QED 0.03
Compound (SMILES): CN1CCN([C@H]2CC[C@H](Nc3ncnc4ccc(C#N)cc34)CC2)CC1
InChIKey: VBRIMVHDHYFDAH-QAQDUYKDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full length GST tagged IRAK4 expressed in baculovirus infected Sf9 cells using RP7030 peptide as substrate after 30 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 350.47, ALogP 2.47, HBA 6, HBD 1, PSA 68.08, QED 0.92
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cccnc1
InChIKey: PINRHPDVUJVFDC-CMDGGOBGSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 209.25, ALogP 2.98, HBA 2, HBD 0, PSA 29.96, QED 0.57
Compound (SMILES): CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Br)ccc2[nH]c1=O
InChIKey: RQCKESIKKQHTGK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 480.4, ALogP 4.68, HBA 4, HBD 4, PSA 111.29, QED 0.28
Compound (SMILES): COc1ccc(C2CC(c3ccco3)=Nc3ccccc3S2)cc1
InChIKey: BJNIFTCQSJFIHO-UHFFFAOYSA-N
Target: Basic phospholipase A2 VRV-PL-VIIIa (SINGLE PROTEIN), Daboia russelii
UniProt: P59071
Assay: Inhibition of Vipera russelii sPLA2 pre-incubated for 5 mins before DMPC substrate addition and measured after 45 mins
Measurement: IC50 = 11014 nM (pChEMBL 4.960000038146973)
Descriptors: MW 335.43, ALogP 5.65, HBA 4, HBD 0, PSA 34.73, QED 0.62
Compound (SMILES): CCOC(=O)/C=C/c1ccc(OCCCCCCCCN(CC)CC)c(OC)c1
InChIKey: KUFZKQHKJGVJHQ-BMRADRMJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 405.58, ALogP 5.33, HBA 5, HBD 0, PSA 48, QED 0.21
Compound (SMILES): CCCCCCCCOC1CC(=O)Nc2c1c(C)nn2-c1ncnc2nc[nH]c12
InChIKey: XRLFQPLXGBSTJV-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 397.48, ALogP 3.61, HBA 7, HBD 2, PSA 110.61, QED 0.53
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)OC/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: UXNYGQQGFAAJBM-OSLMCZFFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 590, ALogP 4.26, HBA 10, HBD 4, PSA 178.04, QED 0.2
Compound (SMILES): Cc1cc(=O)n(-c2cccc(F)c2)nc1C(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIKey: OKOMFNJHGSKAPK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 5.61 nM (pChEMBL 8.25)
Descriptors: MW 473.44, ALogP 4.74, HBA 6, HBD 2, PSA 101.9, QED 0.38
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3cccs3)nc(-c3ccccc3)c2c1N
InChIKey: NMUJKGODVLATSU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 413.59, ALogP 5.58, HBA 6, HBD 1, PSA 74.86, QED 0.42
Compound (SMILES): COc1ccc2[nH]cc(C=C3C(=O)Nc4ccc(F)cc43)c2c1
InChIKey: DNRRGJOKYJRSRC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.31, ALogP 3.81, HBA 2, HBD 2, PSA 54.12, QED 0.71
Compound (SMILES): Cl.Oc1ccc2cc3nc4ccccc4c(-c4ccccc4)c3cc2c1
InChIKey: HBBFTXPJHGZCRQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]E2 from GST-fused ERalpha-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 321.38, ALogP 5.91, HBA 2, HBD 1, PSA 33.12, QED 0.39
Compound (SMILES): COc1nn(-c2ccccn2)c2cc(-c3ccc(CCC(=O)O)cc3)ccc12
InChIKey: UPMPHKHHQWZTLP-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 373.41, ALogP 4.11, HBA 5, HBD 1, PSA 77.24, QED 0.55
Compound (SMILES): Cl.NCCCCN1N=C(CCc2ccc(O)cc2)c2ccccc2N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: YSNIUDPKEWCTJO-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in human urotensin-2-mediated aortic ring contraction by measuring urotensin-2 pEC50 at 10'-5M preincubated for 15 mins followed by urotensin-2 addition (Rvb = 8.61 +/- 0.05 No_unit)
Measurement: EC50 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 518.66, ALogP 6.58, HBA 4, HBD 2, PSA 82.16, QED 0.23
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(/C=C/c2ccccc2C(F)(F)F)nc2ccc(N)cc12
InChIKey: BAMJCJGSJCNAIH-NTCAYCPXSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin)
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 471.57, ALogP 6.32, HBA 5, HBD 2, PSA 67.07, QED 0.34
Compound (SMILES): O=C(NCC(c1ccc(Cl)cc1)n1ccnc1)c1cccc(/C=C/c2ccccc2)c1
InChIKey: VXMNXDLERTXXCF-MDZDMXLPSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of MBP-tagged human CYP24A1 expressed Escherichia coli BL21-Gold(DE3) incubated for 25 mins in presence of Adx, AdR 1,25(OH)2D3 and NADPH by HPLC method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.94, ALogP 5.73, HBA 3, HBD 1, PSA 46.92, QED 0.38
Compound (SMILES): C[C@@H]1CN[C@@H]([C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)C(=O)N1Cc1ccccc1
InChIKey: YFQSCVJHYUMPQA-CLTKRWNUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys (Dabcyl)-Arg as substrate by fluorescence assay
Measurement: Ki = 175.5 nM (pChEMBL 6.760000228881836)
Descriptors: MW 711.88, ALogP 3.66, HBA 7, HBD 4, PSA 148.15, QED 0.17
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccncc3)CC2)nc2ccsc12
InChIKey: ADBIVMJNXBQNLR-ONEGZZNKSA-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 = 6.35 nM (pChEMBL 8.199999809265137)
Descriptors: MW 496.64, ALogP 6.11, HBA 8, HBD 1, PSA 86.96, QED 0.31
Compound (SMILES): COC(=O)C[C@H]1Oc2c(OC)cccc2[C@@H]2O[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H](c3ccccc3OC)[C@]12[N+](=O)[O-]
InChIKey: SAURDKWIRPAGJL-XWZOWRKHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain expressed in Escherichia coli BL21-CodonPlus (DE3) using pNPP as substrate measured for 2 mins
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 636.66, ALogP 5.34, HBA 9, HBD 0, PSA 126.67, QED 0.14
Compound (SMILES): COCc1ccc(NC(=O)c2cc3sccc3n2C)cc1
InChIKey: DOCCEZKOLQKCHW-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.38, ALogP 3.64, HBA 4, HBD 1, PSA 43.26, QED 0.8
Compound (SMILES): CCCCc1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: JNKXQPYZUHDUDS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 15 mins followed by fluorometric substrate/heme addition for 15 mins subsequently incubated with arachidonic acid for 2 mins by fluorescence analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 426.33, ALogP 6.48, HBA 2, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(C(=O)NC4CC4)ccc3F)cc1CC2
InChIKey: ULBYJMFYSWLCCN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 457.51, ALogP 4.15, HBA 4, HBD 3, PSA 87.3, QED 0.54
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WSLSICGDZUFJKP-HSALFYBXSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 3093 nM (pChEMBL 5.510000228881836)
Descriptors: MW 454.55, ALogP 1.94, HBA 5, HBD 5, PSA 161.53, QED 0.2
Compound (SMILES): N#Cc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: IHEBYSXJXPXZKN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 322.37, ALogP 4.91, HBA 4, HBD 1, PSA 61.6, QED 0.58
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)ncc1Cl
InChIKey: QXIRVJFUKJZTII-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 526.98, ALogP 4.92, HBA 7, HBD 4, PSA 125.11, QED 0.26
Compound (SMILES): Cn1c(CNc2cccc(C(=O)NCc3c(F)cccc3F)c2)nnc1-c1ccnc(NCCCc2ccccc2)c1
InChIKey: KPJKVSARPJXDCO-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 567.64, ALogP 5.74, HBA 7, HBD 3, PSA 96.76, QED 0.17
Compound (SMILES): CN(C)/C=C(/C#N)C(=O)Nc1cccc(CNc2c(C(N)=O)cnn3cccc23)c1
InChIKey: UIGGPBHQMVQESQ-SQFISAMPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) using fluoresceinated peptide as substrate after 3 hrs by caliper assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 403.45, ALogP 1.95, HBA 7, HBD 3, PSA 128.55, QED 0.41
Compound (SMILES): Cc1cc(=O)oc2c(OS(=O)(=O)c3ccccc3)c(OS(=O)(=O)c3ccccc3)ccc12
InChIKey: GZFVKWKKUJCETE-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 472.5, ALogP 3.64, HBA 8, HBD 0, PSA 116.95, QED 0.31
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1cccc(-c2ccccc2)c1)CC(NCC1CCOC1)CC3
InChIKey: AFXZIXAEVGVTAE-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 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 471.63, ALogP 4.66, HBA 6, HBD 1, PSA 56.15, QED 0.44
Compound (SMILES): COC(=O)[C@@H]1C[C@H](C)N(C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccccc12
InChIKey: QYMOZAZTJINDSZ-TVSHIAKJSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.39, ALogP 1.95, HBA 5, HBD 1, PSA 88.6, QED 0.82
Compound (SMILES): CC(C)(O)CCOc1cc(C(=O)N2CCC[C@@H](N)C2)nn1-c1ccc(C#N)cc1
InChIKey: MRPPRSZQYWYRFG-MRXNPFEDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using Histone H3(1 to 21)K4(Me1) biotin peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 397.48, ALogP 1.85, HBA 7, HBD 2, PSA 117.4, QED 0.77
Compound (SMILES): CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CC)CC2)c2ncccc2c1.Cl.Cl
InChIKey: ZNVJJQWPIRYVED-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence assay
Measurement: IC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 447.65, ALogP 4.14, HBA 5, HBD 1, PSA 71.53, QED 0.5
Compound (SMILES): CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)C3CCCCC3)CC2)c2ncccc2c1.Cl.Cl
InChIKey: NHUMGVCVHNLSDY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 501.74, ALogP 5.45, HBA 5, HBD 1, PSA 71.53, QED 0.39
Compound (SMILES): N#Cc1cc(NS(=O)(=O)c2ccc(NC(=O)N3CCOCC3)cc2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NCVCUVBVPPKJDO-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant GST-tagged Lp-PLA2 (47 to 429 residues) expressed in Escherichia coli Rosetta(DE3) pLysS using 2-thio-PAF as substrate preincubated for 30 min followed by substrate addition measured every minute for 10 mins by DNTB reagent based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 580.97, ALogP 5.69, HBA 6, HBD 2, PSA 120.76, QED 0.39
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC4CC(=O)N(c5ccc(F)cc5)C4)nc3)nc2n(CCC)c1=O
InChIKey: JYPBLYRGZSPFDU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 520.57, ALogP 3.34, HBA 8, HBD 1, PSA 115.11, QED 0.36
Compound (SMILES): CCC(CC)(c1ccc(O)c(C)c1)c1ccc(O)c(O)c1
InChIKey: AFSOEVAGGPEDKW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at CMX-GAL4N fused human ERalpha expressed in HEK293 cells assessed as reduction in E2 induced response by luciferase reporter gene assay
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 286.37, ALogP 4.22, HBA 3, HBD 3, PSA 60.69, QED 0.74
Compound (SMILES): Cc1cc(COc2cc(C(=O)N3CCC[C@H](N)C3)nn2-c2ccc(C#N)cc2)on1
InChIKey: HTGUUUGYJLAXFV-INIZCTEOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli by SPR analysis
Measurement: Kd = 32 nM (pChEMBL 7.5)
Descriptors: MW 406.45, ALogP 2.18, HBA 8, HBD 1, PSA 123.2, QED 0.69
Compound (SMILES): CN(CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1)c1nc2ccccc2[nH]1
InChIKey: FJYMYCAEHJKSSA-ATVHPVEESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at Gal4 fused full length human PPARgamma LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 394.46, ALogP 3.4, HBA 6, HBD 2, PSA 87.32, QED 0.62
Compound (SMILES): O=c1nc(N/N=C/c2ccc([N+](=O)[O-])cc2)c2cn[nH]c2[nH]1
InChIKey: XVZOTNUEZFJLOS-WLRTZDKTSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by SAR analysis
Measurement: IC50 = 1925 nM (pChEMBL 5.71999979019165)
Descriptors: MW 299.25, ALogP 1, HBA 7, HBD 3, PSA 141.96, QED 0.37
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)[C@@H]4CC[C@H](C(C)(C)O)O4)CC[C@@H]23)C[C@@H](O)C[C@H]1O
InChIKey: DDIWZQGTNVZJGO-WKBHYAOGSA-N
Target: Vitamin D3 receptor A (SINGLE PROTEIN), Danio rerio
UniProt: Q9PTN2
Assay: Agonist activity at zebrafish VDR LBD (156 to 453 residues) expressed in HEK293 EBNA cells harboring human CYP24-Tk-Luc plasmid assessed as induction of CYP24a1 gene after 18 hrs by dual-luciferase transcriptional reporter gene assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 444.66, ALogP 5.08, HBA 4, HBD 3, PSA 69.92, QED 0.57
Compound (SMILES): COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)c(=O)[nH]c2=O)ccc1F
InChIKey: NXEBMBSTWSVJSG-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 556.57, ALogP 0.42, HBA 8, HBD 2, PSA 139.8, QED 0.4
Compound (SMILES): CS(=O)(=O)Nc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cccnc4n3)cc2)cc1
InChIKey: XWYWJQBVFPHFCH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 519.59, ALogP 3.54, HBA 8, HBD 3, PSA 138.44, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)ccn1
InChIKey: KJOLPDSSWBMMCH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using 5-FAM-KKKKEEIYFFF-NH2 as substrate preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 520.98, ALogP 3.93, HBA 9, HBD 2, PSA 120.26, QED 0.32
Compound (SMILES): Cc1ccc2ccc(C(Nc3cccnc3)c3ccc(F)cc3F)c(O)c2n1
InChIKey: ISKWEYASHCHZGO-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 377.39, ALogP 5.12, HBA 4, HBD 2, PSA 58.04, QED 0.52
Compound (SMILES): O=C1COc2ccc(CNC(=O)c3nc4sc5c(c4c(=O)[nH]3)CCCCCC5)cc2N1
InChIKey: SPBFQBQZZSCDQE-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 catalytic domain (99 to 269 residues) expressed in Escherichia coli using fluorogenic Mca-KPLGL-Dpa-AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 438.51, ALogP 2.9, HBA 6, HBD 3, PSA 113.18, QED 0.58
Compound (SMILES): O=C(O)c1ccc(-c2cccc(F)c2)cc1CS
InChIKey: DRZHXUSTVPLNCE-UHFFFAOYSA-N
Target: 5' exonuclease Apollo (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H816
Assay: Inhibition of human DCLRE1B
Measurement: IC50 = 185000 nM (pChEMBL 3.7300000190734863)
Descriptors: MW 262.31, ALogP 3.62, HBA 2, HBD 2, PSA 37.3, QED 0.83
Compound (SMILES): CCCCCCNc1cc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: KLWZLAHWDCVBRC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human GLP catalytic domain (951 to 1235 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 400.57, ALogP 4.75, HBA 6, HBD 2, PSA 58.65, QED 0.56
Compound (SMILES): COc1cc2ncnc(-n3nc(Nc4ccc(N5CC[C@H](N(C)C)C5)cc4)nc3N)c2cc1OC
InChIKey: YMOSIZRPYKECAB-KRWDZBQOSA-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 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 475.56, ALogP 2.69, HBA 11, HBD 2, PSA 119.48, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4ccc5c(c4)OCCO5)ccc2C)C3)ccc1C
InChIKey: XDMQCUFOFSCUBC-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 = 1263 nM (pChEMBL 5.900000095367432)
Descriptors: MW 605.66, ALogP 5.56, HBA 8, HBD 3, PSA 138.02, QED 0.23
Compound (SMILES): C[C@]1(CO)[C@H]2CC[C@](C)(O)[C@@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@]2(C)CC[C@H]1O
InChIKey: MLSRIJONEUXJRW-JVOPVGAMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 439.57, ALogP 4.84, HBA 4, HBD 3, PSA 73.58, QED 0.64
Compound (SMILES): CN1C(=O)[C@@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: YEKRTIDIENWFBB-WUWJBHAQSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 730.89, ALogP 0.81, HBA 8, HBD 8, PSA 210.05, QED 0.07
Compound (SMILES): CCCCCc1[nH]c2ccc([N+](=O)[O-])cc2c(=O)c1Br
InChIKey: LSLZJLYAOZEZCZ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 339.19, ALogP 3.93, HBA 3, HBD 1, PSA 76, QED 0.51
Compound (SMILES): COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NCc1cccs1)C3
InChIKey: QNRPCBOKIFURHB-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 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 487.65, ALogP 5.38, HBA 7, HBD 1, PSA 56.15, QED 0.35
Compound (SMILES): C/C(N)=N\C(=N/S(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: NLXIJZHFEOSWPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 547.99, ALogP 5.28, HBA 3, HBD 1, PSA 100.48, QED 0.35
Compound (SMILES): CCC(C)(C)C(=O)NC(C)(C)c1ccccc1
InChIKey: ZARXFMOLERRPRH-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 233.35, ALogP 3.47, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MBAGZFOXOWYGBM-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 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 573.25
Compound (SMILES): CCCn1c(-c2cccc(C(F)(F)F)c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: LWPHKIXXRQMHBN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in HEK293 cells assessed as reduction in CPA-mediated inhibition of forskolin-stimulated cAMP level preincubated for 15 mins followed by CPA treatment for 15 mins and subsequent addition of forskolin measured after 30 mins by HTRF assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 390.41, ALogP 4.87, HBA 4, HBD 1, PSA 63.57, QED 0.69
Compound (SMILES): COc1ccc(-n2nc(CNCC(=O)Nc3nc4ccc(OC)cc4s3)c3ccccc3c2=O)cc1
InChIKey: VJZTVUDSFUXZET-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 501.57, ALogP 3.74, HBA 9, HBD 2, PSA 107.37, QED 0.33
Compound (SMILES): CCC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1C)CCOC2
InChIKey: PVFNBLGRXQBFPP-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 344.44, ALogP 3.73, HBA 4, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): NC(=O)c1cnc(-c2ccccc2)cc1Nc1cccc2ncccc12
InChIKey: UZJWZIIYDSHAHT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 340.39, ALogP 4.14, HBA 4, HBD 2, PSA 80.9, QED 0.58
Compound (SMILES): CN1C(=O)C2CN(C)C3(C(=O)c4ccccc4C3=O)C2C1=O
InChIKey: NXGXFBUVFBAPHZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by spectrophotometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 298.3, ALogP -0.02, HBA 5, HBD 0, PSA 74.76, QED 0.5
Compound (SMILES): O=C(COc1ccc2cc(C(=O)Nc3ccccc3)ccc2c1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIKey: SMUYYYBDKASIKY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Displacement of 5-carboxyfluorescein-GY(PO3H2)LVLDKW from STAT5B SH2 domain (unknown origin) pretreated for 1 hr followed by fluorescent tracer addition after 1 hr by fluorescence polarization assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 602.43, ALogP 3.73, HBA 7, HBD 6, PSA 200.95, QED 0.14
Compound (SMILES): CCOC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-c2cn(C)c(=O)cc21
InChIKey: KYXFLLGSCSQKCR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) using biotinylated substrate after 1 hr by AlphaLisa assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.92, ALogP 4.56, HBA 6, HBD 0, PSA 69.89, QED 0.53
Compound (SMILES): COc1ccc(OCCCn2ccc3ccc(OCC(=O)O)cc32)cc1
InChIKey: HPMKEJGBIQUUBF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 355.39, ALogP 3.58, HBA 5, HBD 1, PSA 69.92, QED 0.59
Compound (SMILES): CC(C)=CCc1c(O)cc2occ(-c3cc(O)c4c(c3)C=CC(C)(C)O4)c(=O)c2c1O
InChIKey: CCUZOQMNQONIMX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.5
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=S)Nc4cc(OC(F)(F)F)ccc4Br)cc3)cc2n1
InChIKey: NWUMNBBQSAYYPI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 33.02 nM (pChEMBL 7.480000019073486)
Descriptors: MW 534.36, ALogP 6.35, HBA 5, HBD 3, PSA 85.09, QED 0.26
Compound (SMILES): CCOc1cc(N2CC[C@@H](Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(F)cn1
InChIKey: QKLYDXDMUWXFOD-JRFJLEBRSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 538.54, ALogP 5.13, HBA 7, HBD 1, PSA 87.49, QED 0.47
Compound (SMILES): O=C(C1CCN(c2cc(Oc3cc(F)ccc3F)ncn2)CC1)N1CCc2ccccc2C1
InChIKey: BVYXXGBPZNRDPI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 450.49, ALogP 4.35, HBA 5, HBD 0, PSA 58.56, QED 0.59
Compound (SMILES): CCC(NC(=O)c1cnn2cc(C)cnc12)c1ccc(OC(F)(F)F)cc1
InChIKey: CXEGBNQZVKLHTO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 378.35, ALogP 3.82, HBA 5, HBD 1, PSA 68.52, QED 0.73
Compound (SMILES): O=c1cc(-c2ccc(OS(=O)(=O)[O-])cc2)oc2cc(OS(=O)(=O)[O-])cc(OCc3ccc(COc4cc(OS(=O)(=O)[O-])cc5oc(-c6ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c6)c(OS(=O)(=O)[O-])c(=O)c45)cc3)c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: YAAXDWFWPUNNJL-UHFFFAOYSA-H
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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 1155
Compound (SMILES): Nc1nc(-c2ccc(OCC3CCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: CLOFKOKZAFUMGN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.44, ALogP 3.31, HBA 7, HBD 1, PSA 87.44, QED 0.57
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)c1cccc(O)c1
InChIKey: UALHWTHYPDBXSN-BQYQJAHWSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase pre-incubated for 30 mins followed by xanthine addition and measured every 30 secs for 5 mins by spectrophotometry
Measurement: IC50 = 88300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1O
InChIKey: MBLZKSXOWMOQPK-CSKARUKUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 269.3, ALogP 3.05, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): N#Cc1ccc(Nc2nccc(OCc3cccc4ccccc34)n2)cc1
InChIKey: ZNQMQFYMJMBCPL-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 352.4, ALogP 4.82, HBA 5, HBD 1, PSA 70.83, QED 0.56
Compound (SMILES): COc1ccc2ccc(=O)n(C[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1
InChIKey: JYLMUVDMOOGNDE-SQNIBIBYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction of K+ current
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 481.51, ALogP 0.83, HBA 10, HBD 3, PSA 136.83, QED 0.45
Compound (SMILES): C=CCc1c(C)nc(N2CCN(c3cccc(OC)c3)CC2)[nH]c1=O
InChIKey: BYIXFABBIRMBAF-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 340.43, ALogP 2.14, HBA 5, HBD 1, PSA 61.46, QED 0.85
Compound (SMILES): CCCCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)N(c4cccc(C(=O)O)c4)N=C3C)o2)ccc1Cl
InChIKey: BFFAIQRUDHYDOM-QNGOZBTKSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 506.94, ALogP 6.06, HBA 6, HBD 1, PSA 109.41, QED 0.23
Compound (SMILES): CCCCCn1c(=O)n(CC(=O)NC(C)C)c(=O)c2ccccc21
InChIKey: WZZUQXLSSQEAOX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 1.88, HBA 5, HBD 1, PSA 73.1, QED 0.79
Compound (SMILES): CC(C)c1ccc(N2CCc3cc(O)ccc3[C@]2(c2ccc(/C=C/C(=O)O)cc2)C(F)(F)F)cc1
InChIKey: SBEGDEXXUUFRSH-CODYUEHCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 481.51, ALogP 6.48, HBA 3, HBD 2, PSA 60.77, QED 0.41
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(-c4ccc(CNCCS(C)(=O)=O)o4)cc23)c1
InChIKey: HCDAFYYDNGDVKN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type recombinant EGFR (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 34.16 nM (pChEMBL 7.46999979019165)
Descriptors: MW 446.53, ALogP 3.75, HBA 7, HBD 2, PSA 97.12, QED 0.31
Compound (SMILES): Cl.Cl.N=C(N)Nc1ccc(CCc2cnc(N3CCOCC3)nc2)cc1
InChIKey: WPRALBPOETVACL-UHFFFAOYSA-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 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 326.4, ALogP 1.4, HBA 5, HBD 3, PSA 100.15, QED 0.57
Compound (SMILES): Cc1nn2c(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)cc3)nc(CO)c2c(=O)[nH]1
InChIKey: LHTCLCPZDIGMJX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 9.18 nM (pChEMBL 8.039999961853027)
Descriptors: MW 434.38, ALogP 1.8, HBA 8, HBD 3, PSA 121.33, QED 0.45
Compound (SMILES): N#C/N=C(/NCc1cccnc1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: LHCHSXKJJHJESK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 323.44, ALogP 2.81, HBA 3, HBD 2, PSA 73.1, QED 0.51
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc21
InChIKey: JPJBCKSRGYPABG-HOTGVXAUSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 399.93, ALogP 4.49, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): CCCCCn1cc(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: SHWDYCMMUPPWQM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat CB1 receptor expressed in mouse AtT20 cells by FLIPR membrane potential assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 349.52, ALogP 6.23, HBA 2, HBD 0, PSA 22, QED 0.45
Compound (SMILES): N#CCCc1cc(-c2ccc(-c3cc(NCc4cccnc4)n4nccc4n3)cc2)ccc1C(N)=O
InChIKey: ZZYITTOYGFCFLZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 473.54, ALogP 4.63, HBA 7, HBD 2, PSA 121.99, QED 0.34
Compound (SMILES): Cc1cc2cc(C)c1CCOC(=O)Nc1cccc(c1)[C@H]1CCCN1C(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1
InChIKey: PRWDXIMAKHXALE-FQLXRVMXSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor activated recombinant human coagulation factor 7a expressed in hamster BHK cells using S2288 as substrate pretreated for 15 mins with substrate followed by enzyme and tissue factor addition measured for 60 mins
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 536.63, ALogP 5.77, HBA 5, HBD 3, PSA 103.53, QED 0.3
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(O)cc1Cl
InChIKey: LJRNKEKZXCFNMG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescene counting
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 232.67, ALogP 2.92, HBA 3, HBD 1, PSA 48.95, QED 0.82
Compound (SMILES): Cc1nc(NC(C)C)sc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIKey: USXJKWQIDCWKGZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 424.58, ALogP 3.62, HBA 9, HBD 2, PSA 82.1, QED 0.62
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2nsnc2c1
InChIKey: GZYCZPILQMFQLH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.91, ALogP 3.94, HBA 7, HBD 1, PSA 102.15, QED 0.49
Compound (SMILES): CN1CCN(c2nc(N)nc(Cc3ccc(F)cc3)n2)CC1
InChIKey: HEVYBTMWWJOBPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 302.36, ALogP 0.94, HBA 6, HBD 1, PSA 71.17, QED 0.91
Compound (SMILES): Cc1ccccc1C1(CC(=O)N2CC(O)C2)C2CC3CC1CC(C2)C3O
InChIKey: FFPGBNZNJMICKT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 355.48, ALogP 2.25, HBA 3, HBD 2, PSA 60.77, QED 0.87