lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc([C@H](C2CCOCC2)n2c3cc(C(C)(C)O)ccc3c3ncc(-c4c(C)nnn4C)cc32)n(C)n1
InChIKey: MENGKLXMZRODAK-NDEPHWFRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) assessed as reduction in c-Myc expression
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 513.65, ALogP 4.58, HBA 9, HBD 1, PSA 95.81, QED 0.37
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc2c1OC[C@H]2c1cccc(OC)c1
InChIKey: QSICBLOAPHBRKO-VNTMZGSJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.45, ALogP 1.95, HBA 5, HBD 2, PSA 85.89, QED 0.79
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC[C@@H]6CCC[C@@H](NC(=O)OC)C(=O)N65)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIKey: UNBVOQXPDWSDET-ICMYOBTQSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A infected in HuH-7-Luc/Neo-ET cells assessed as reduction in viral replication measured by Luciferase reporter gene assay
Measurement: EC50 = 12.48 nM (pChEMBL 7.900000095367432)
Descriptors: MW 736.87, ALogP 6.12, HBA 8, HBD 4, PSA 174.64, QED 0.16
Compound (SMILES): COc1ccccc1C1CC1CNCCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: GHYIIELOMOENPF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 406.53, ALogP 4.48, HBA 4, HBD 2, PSA 63.35, QED 0.46
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: LKSQYDJAPDOHRU-WCTYMAGYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 882.8, ALogP 3.33, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): Nc1ncnc2c1c(-c1cnc3ccccc3c1)nn2CCCCC(=O)NO
InChIKey: MKBMAPVXDDOMBF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 377.41, ALogP 2.3, HBA 8, HBD 3, PSA 131.84, QED 0.27
Compound (SMILES): O=C(NCC1CCNCC1)c1cc2ccc(-c3cn[nH]c3)cc2[nH]1
InChIKey: ZWEVMCSWYABGOO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 2 NS2B (50 to 95 residues)/NS3 (1 to 182 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 323.4, ALogP 2.29, HBA 3, HBD 4, PSA 85.6, QED 0.59
Compound (SMILES): CCOP(=O)(/C=C/[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)NC(=O)OCc1ccccc1)c1ccccc1)OCC
InChIKey: GYDOICOTTKBGPW-NRNVTRHOSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15 assessed as reduction in free AMC release using Z-FR-AMC as a substrate measured over 30 mins by Cheng-prusoff equation analysis
Measurement: Ki = 9920 nM (pChEMBL 5)
Descriptors: MW 904.01, ALogP 7.87, HBA 12, HBD 3, PSA 178.21, QED 0.08
Compound (SMILES): Cc1nc2c([C@H](C)c3ccc(C(C)(C)C)cc3)nn(CCF)c2c(=O)[nH]1
InChIKey: BJQIRHYYUPTLHG-GFCCVEGCSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 356.45, ALogP 3.85, HBA 4, HBD 1, PSA 63.57, QED 0.77
Compound (SMILES): CCN(C(=O)c1cc(C(C)C)c(O)cc1O)c1cccnc1
InChIKey: CFNZXIBOGQPSNR-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate by LC-MS/MS analysis
Measurement: IC50 = 37170 nM (pChEMBL 4.429999828338623)
Descriptors: MW 300.36, ALogP 3.28, HBA 4, HBD 2, PSA 73.66, QED 0.91
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(-c3nc(C)n[nH]3)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
InChIKey: SIPHUFIKPCNFER-MDZDMXLPSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Activation of mouse STING expressed in RAW-Lucia ISG cells incubated for 24 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 888.01, ALogP 3.34, HBA 15, HBD 4, PSA 251.53, QED 0.08
Compound (SMILES): COc1ccccc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: NMYJDIHSRSZBDZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 385.49, ALogP 3.71, HBA 6, HBD 0, PSA 74.08, QED 0.68
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CCCCNC(=O)c2cc3ccccc3[nH]2)c1O
InChIKey: SMQKBIDCSTXPMN-FQEVSTJZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 527.07, ALogP 4.5, HBA 5, HBD 4, PSA 106.69, QED 0.28
Compound (SMILES): COc1ccc(C2CC2)c2c1CCN(Cc1ccc(C(=O)NO)cc1)CC2
InChIKey: WALYAOCKGZRAFJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.46, ALogP 3.29, HBA 4, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCc1cn(CC(=O)NCCc3c[nH]c4ccccc34)nn1)C2
InChIKey: GLSRNLVTJIASQO-MQHRBSSMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChe using butyrylthiocholine iodide as substrate incubated for 25 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 596.73, ALogP 3.68, HBA 8, HBD 3, PSA 117.53, QED 0.18
Compound (SMILES): CC(C)Nc1cc2cc(C(=O)[O-])ccc2c2cnccc12.[Na+]
InChIKey: RFGGWHCDBKGDGX-UHFFFAOYSA-M
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CSNK2A1(unknown origin) using Ser/Thr 11 as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 280.33, ALogP 3.91, HBA 3, HBD 2, PSA 62.22, QED 0.71
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: YOWFIQDENDEMRP-DXXFDKLUSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 1721.01
Compound (SMILES): O=C1CCc2ccc(OCCCCNCC3CC3c3cccc(Cl)c3Cl)cc2N1
InChIKey: QFYZGXPIOVYJOV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 433.38, ALogP 5.43, HBA 3, HBD 2, PSA 50.36, QED 0.52
Compound (SMILES): CC(C)C(C(N)=O)c1ccc(-c2ccc3ccccc3c2)[nH]c1=O
InChIKey: ZTKJFFAIVHAPKX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 320.39, ALogP 3.42, HBA 2, HBD 2, PSA 75.95, QED 0.77
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncc(-c4cnc(N5CCOCC5)nc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: JDQJRYKTFFQLMZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 0.936 nM (pChEMBL 9.029999732971191)
Descriptors: MW 560.04, ALogP 4.44, HBA 9, HBD 1, PSA 123.09, QED 0.3
Compound (SMILES): Cc1ccc(C2=NOC(C)(C)C2)cc1-c1cnc(NC(=O)c2c(F)cccc2F)cn1
InChIKey: DREFJQDUVPJVKI-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of IL-2 secretion: Jurkat T cells were seeded at a density of 0.5 to 1 million cells per well in RPMI medium. Test compounds from this invention were added to the cells at different concentrations. This was followed by the addition of PHA, a T cell mitogen after 10 minutes.The cells were then incubated for 20 to 24 hours in a CO2 incubator at 37° C. After incubation with the compounds, cells were centrifuged, collected the supernatant and processed for ELISA to quantitate the amount of IL-2 secreted. A commercial ELISA kit (R&D Systems, Inc. Minneapolis, Minn., USA) was used to estimate the IL-2 concentrations. Amount of IL-2 secreted by cells stimulated with PHA was considered as a 100% maximal signal and the decrease in amount of IL-2 secreted by cells treated with the test compounds was expressed as percent inhibition of the maximal signal. The dose response data was analyzed using 4-parametric sigmoidal dose response (variable slope) curve-fit.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 422.44, ALogP 4.89, HBA 5, HBD 1, PSA 76.47, QED 0.65
Compound (SMILES): CC1(C)CCc2cc(Cl)ccc2N1Cc1ccc(C(=O)NO)cc1
InChIKey: QXPUBTPSDQKZSP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: HDAC Enzyme Activity Inhibition Assay (In Vitro): The effectiveness, or potency, of a present HDACI with respect to inhibiting the activity of an HDAC is measured by an IC50 value. The quantitative IC50 value indicates the concentration of a particular compound that is needed to inhibit the activity of an enzyme by 50% in vitro. Stated alternatively, the IC50 value is the half maximal (50%) inhibitory concentration of a compound tested using a specific enzyme, e.g., HDAC, of interest. The smaller the IC50 value, the more potent the inhibiting action of the compound because a lower concentration of the compound is needed to inhibit enzyme activity by 50%.In preferred embodiments, a present HDACI inhibits HDAC enzymatic activity by about at least 50%, preferably at least about 75%, at least 90%, at least 95%, or at least 99%.Compounds of the present invention were tested for IC50 values against both HDAC6 and HDAC1. In some embodiments, a present compound also was tested against HDAC1, 2, 3, 4, 5, 8, 10, and 11. The tested compounds showed a range of IC50 values vs. HDAC6 of about 1 nm to greater than 30 μm, and a range of IC50 values vs. HDAC1 of about 91 nm to greater than 30 μm. Therefore, in some embodiments, a present HDACI is a selective HDAC6 inhibitor which, because of a low affinity for other HDAC isozymes, e.g., HDAC1, give rise to fewer side effects than compounds that are non-selective HDAC inhibitors.In some embodiments, the present HDACIs interact with and reduce the activity of all histone deacetylases in a cell. In some preferred embodiments, the present HDACIs interact with and reduce the activity of fewer than all histone deacetylases in the cell. In certain preferred embodiments, the present HDACIs interact with and reduce the activity of one histone deacetylase (e.g., HDAC-6), but do not substantially interact with or reduce the activities of other histone deacetylases (e.g., HDAC-1, HDAC-2, HDAC-3, HDAC-4, HDAC-5, HDAC-7, HDAC-8, HDAC-9, HDAC-10, and HDAC-11).
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 344.84, ALogP 4.19, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCN(c2ccccn2)CC1
InChIKey: ZEDZOJZPJMLGQC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 41.39 nM (pChEMBL 7.380000114440918)
Descriptors: MW 339.41, ALogP 2.79, HBA 4, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(C(F)(F)F)cc3)ncnc12
InChIKey: AOMMHIPSMLPJKQ-QGZVFWFLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of His-tagged human AKT1 expressed in baculovirus expression system using TC-AHA-GRPRTSSFAEG-NH2 as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 415.42, ALogP 3.61, HBA 5, HBD 2, PSA 84.14, QED 0.64
Compound (SMILES): CC1(CCCCN2CCN(c3ccccn3)CC2)Cc2cc(Cl)ccc2C1=O
InChIKey: RRLSYCFYLABDNF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 397.95, ALogP 4.47, HBA 4, HBD 0, PSA 36.44, QED 0.67
Compound (SMILES): C/C=C1/CN2CC[C@@]34c5cc(O)ccc5N(C)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
InChIKey: YILKZADAWNUTTB-QLWRWLBVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at HA-tagged mouse mu opioid receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation by Glo Sensor assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 382.46, ALogP 2.02, HBA 6, HBD 1, PSA 62.24, QED 0.59
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(C3CCOCC3)c12
InChIKey: PQAUJRDEKLLVHH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal 6His-tagged BRD4-BD1 Y390A mutant (1 to 477 residue) expressed in Escherichia coli incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 394.43, ALogP 3.51, HBA 7, HBD 1, PSA 95.17, QED 0.57
Compound (SMILES): COC(=O)c1ccccc1CN1CC(C(N)=O)Oc2ccccc21
InChIKey: FVUGQMFXMHBGDS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 326.35, ALogP 1.73, HBA 5, HBD 1, PSA 81.86, QED 0.87
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(Cc4ccccn4)c(=O)oc3c2)CCCCC1
InChIKey: HLHBABUSHMMJMG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.54, ALogP 6.18, HBA 4, HBD 0, PSA 52.33, QED 0.44
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1[nH]/c(=N\OCc2ccccc2)c(F)cn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: WZXVVDKODWTTKZ-ZBRBXNJLSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Binding affinity to human P2Y14 expressed in CHO cells
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 525.32, ALogP -0.7, HBA 10, HBD 6, PSA 213.13, QED 0.18
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccc1N
InChIKey: AZGIFNNBVWRHBD-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10092
Assay: Antagonist activity at human CGRP-2 (8 to 37 residues) expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.6, ALogP 3.67, HBA 5, HBD 3, PSA 117.42, QED 0.47
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]nc(I)c3c2c2c1CCCC2
InChIKey: ZKMCBDJTPIOLBR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 483.24, ALogP 5, HBA 3, HBD 2, PSA 70.25, QED 0.37
Compound (SMILES): CC12CC3CC(C)(C1)CC(NCc1ccc(NC(=O)CCCCCCC(=O)NO)cc1)(C3)C2
InChIKey: WLSVOCQBROCUNL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 455.64, ALogP 5.31, HBA 4, HBD 4, PSA 90.46, QED 0.21
Compound (SMILES): CCc1cc(Nc2nc(N[C@@H](C)c3ccc(C)cc3)nc3cccc(F)c23)n[nH]1
InChIKey: VBNHXUAHZPDQJV-AWEZNQCLSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant full length human Aurora A using LRRASLG as substrate incubated for 40 mins in presence of [gamma-33ATP] by radiometric scintillation counting method
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 390.47, ALogP 5.28, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): COc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(C)cc4)C[C@@]32C)cc(F)c1F
InChIKey: IEHMKTVARCQJKJ-AIGMYPEUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 450.53, ALogP 5.95, HBA 4, HBD 1, PSA 47.28, QED 0.53
Compound (SMILES): CC(C)(O)c1cccc(-n2cc(F)c3cnc(Nc4ccc(N5C[C@H]6C[C@@H]5CN6)cc4)nc32)n1
InChIKey: NMIWWLZKGDETAG-SJLPKXTDSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human WEE1 using LSNLYHQGKFLQTFCGSPLYRRR peptide as substrate incubated for 40 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 459.53, ALogP 3.48, HBA 8, HBD 3, PSA 91.13, QED 0.42
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCCCCNCc3ccccc3)cccc21
InChIKey: QDELMTYTNUZKMD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 393.7 nM (pChEMBL 6.409999847412109)
Descriptors: MW 491.66, ALogP 4.81, HBA 6, HBD 2, PSA 72.36, QED 0.25
Compound (SMILES): Cc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc(CO)s1
InChIKey: IKHPDBNPSSKDDD-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR in human HEK293 cells measured after 5 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.51, ALogP 4.53, HBA 6, HBD 2, PSA 75.35, QED 0.47
Compound (SMILES): O=C(CCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: BDPHPDIOIHJMJX-SPHOHJMZSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 808.98, ALogP 4.64, HBA 8, HBD 2, PSA 123.76, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)SCc2ccc(C(C)C)cc2)cc1
InChIKey: QEPADCWYAPMDGA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured by Ellman's method
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 320.48, ALogP 4.74, HBA 3, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): CCc1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MWCROTDHJPPFED-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 347.44, ALogP 1.62, HBA 4, HBD 3, PSA 101.29, QED 0.71
Compound (SMILES): CC(C)[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](Cc1ccccc1)N1C[C@@H](C(C)C)N(CC23CC4CC(CC(C4)C2)C3)C1=N
InChIKey: COBCORXCBKJXBP-OZKQTGAYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 587.9, ALogP 5.68, HBA 3, HBD 3, PSA 72.69, QED 0.33
Compound (SMILES): O=C(O)c1cc2c(oc1=O)c(-c1cccc(F)c1)cc1cc(C(=O)O)c(=O)oc12
InChIKey: ZRPABDXNNFWTFU-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as reduction in dynamic mass redistribution response in presence of GPR35 antagonist ML-145 by DMR assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 396.28, ALogP 3.1, HBA 6, HBD 2, PSA 135.02, QED 0.4
Compound (SMILES): COc1cccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)c1
InChIKey: RNFGQWSXJBQOQV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (unknown origin) expressed in human HEK293T cells assessed as transcriptional activities by measuring ERE driven reporter gene expression measured after 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 702.75, ALogP 6.61, HBA 7, HBD 3, PSA 142.47, QED 0.15
Compound (SMILES): O=C(O)C1(C[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(-c4cc(F)cc(OC(F)F)c4)ccc3O2)CCOCC1
InChIKey: NGAAUAGLUAYHLE-QFIPXVFZSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR-gamma expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 645.57, ALogP 6.34, HBA 6, HBD 1, PSA 102.37, QED 0.29
Compound (SMILES): Cc1n[nH]c2cc(F)c3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCCC4
InChIKey: PHLVHKVYPBUWOL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B1 (unknown origin) in presence of [32P]gammaATP by image analyser
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 389.36, ALogP 4.85, HBA 3, HBD 2, PSA 70.25, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc(Cl)s3)CC2)cc1
InChIKey: HPMWHZIEQIOVQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 413.91, ALogP 1.65, HBA 5, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): NCCCn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: ZJBABFDZOGBDCB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 329.79, ALogP 3.13, HBA 6, HBD 1, PSA 78.85, QED 0.75
Compound (SMILES): O=C(NC1(c2ccc3c(n2)CCN3C(=O)OC2CC2)CCC1)c1ccc(Cl)cc1
InChIKey: ARMXVNONAUSRRZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as unbound compound concentration by human whole blood assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 411.89, ALogP 4.21, HBA 4, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): CC1CC2(C1)CN(C(=O)NCc1ccc(-c3ccnc4[nH]c(-c5cnn(C)c5)nc34)cc1F)C2
InChIKey: VPMDMFODNRNCOX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 459.53, ALogP 4.11, HBA 5, HBD 2, PSA 91.73, QED 0.48
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4[nH]nc(C5CCOCC5)c4c3c2)c1
InChIKey: HXIMOOZRCPTJDQ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full-length N-terminal FLAG-tagged human ATM expressed in HEK293-6E cells using biotin-PEG2-SVEPPLSQETFSD as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 380.4, ALogP 5, HBA 4, HBD 1, PSA 63.69, QED 0.54
Compound (SMILES): CC(C)Oc1cc(F)ccc1Nc1ncnc2ccc(-c3ccc(C(=O)N4CCNCC4)cc3)nc12
InChIKey: FWTKVRZMQJINSD-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of wild type human full length MKN1 (M1 to L424) expressed in mammalian expression system by HTRF method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 486.55, ALogP 4.41, HBA 7, HBD 2, PSA 92.27, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)cc1
InChIKey: YURDMJLUHPHUMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 424.46, ALogP 0.9, HBA 7, HBD 1, PSA 143.92, QED 0.57
Compound (SMILES): COc1cc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCN(C)CC4)cc3)C2=S)cnc1C#N
InChIKey: JQULNFLHCKLUKJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR wild-type (unknown origin) transfected in human LNCAP cells cotransfected with ARE-LUC incubated for 20 to 24 hrs in presence of AR agonist R1881 by steady-glo luciferase reporter gene assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 477.59, ALogP 3.5, HBA 7, HBD 0, PSA 81.93, QED 0.61
Compound (SMILES): COc1ccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)cc1CCC(C)C
InChIKey: ADFCVTNAFJVETN-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by time-resolved FRET assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.43, ALogP 4.05, HBA 6, HBD 3, PSA 109, QED 0.54
Compound (SMILES): CCC[C@@H]1CN([C@H](Cc2ccccc2)N2CCC[C@H]2CN2C(=N)NC[C@H]2C(C)C)C(=N)N1CC1CCC(C(C)(C)C)CC1
InChIKey: VFKXBIJYBYNECQ-BFZVMRKTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 591.93, ALogP 6.46, HBA 3, HBD 3, PSA 72.69, QED 0.28
Compound (SMILES): Fc1ccc(-c2n[nH]cc2N2CCCNCC2)cc1
InChIKey: JLFGIHQJKUNEJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed as reduction in cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 7246 nM (pChEMBL 5.139999866485596)
Descriptors: MW 260.32, ALogP 2.02, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1ncnc3cc-2sc13
InChIKey: GAYLCUTUNZYVAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARKRRRHPSGPPTA as substrate measured after 1.5 hrs by ADP hunter plus assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 529.6, ALogP 4.47, HBA 8, HBD 2, PSA 123.17, QED 0.33
Compound (SMILES): O=C(O)C1CNc2ccccc2O1
InChIKey: VNTNLTOJGXENIZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged/TEV fused SIRT3 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 179.17, ALogP 0.94, HBA 3, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1cccc(OCc2ccccc2)c1)C(=O)O
InChIKey: WYXILFXOJHCERF-WQDHEDKLSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing PDZ-Rho-Gef-RLucll and rGFP-CAAX assessed as induction of recruitment of Galpha12 to cell membrane using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1621.91
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCNC(=N)N)NCCN1CCN(CCC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: AFDRPMSXUAAFLL-XAJDFITESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 903.1, ALogP -1.27, HBA 13, HBD 10, PSA 292.55, QED 0.05
Compound (SMILES): CCOc1cc(NC(=O)NCc2cc(C)c(Nc3cn(C)nc3C)cn2)cc(C(F)(F)F)n1
InChIKey: JZXDEGLEWCFEOC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in presence of [35S]GTPgammaS by Topcount reader
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 463.46, ALogP 4.31, HBA 7, HBD 3, PSA 105.99, QED 0.48
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIKey: PBJMGYJAKOSSSQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 491.95, ALogP 5.56, HBA 7, HBD 2, PSA 69.21, QED 0.47
Compound (SMILES): O=C(N/C=C/C=C/c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: VYZVVTOUXGSFKX-IGAJHJTCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 470.53, ALogP 4.02, HBA 7, HBD 3, PSA 118.65, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc3cc(C(=O)NCC4CCNCC4)[nH]c3c2)cc1
InChIKey: WEGCCPFCAZRGPM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B (49 to 96 residues)/NS3 (2 to 184 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.46, ALogP 3.57, HBA 3, HBD 3, PSA 66.15, QED 0.65
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2)c1
InChIKey: MZWRJTXPNXCLMU-OYRHEFFESA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 550.68, ALogP 4.37, HBA 8, HBD 1, PSA 102.88, QED 0.44
Compound (SMILES): CCOC(=O)C(C(=O)Nc1cccc(S(N)(=O)=O)c1)C(C)C
InChIKey: JICGEWOPMVTEAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 345.8 nM (pChEMBL 6.460000038146973)
Descriptors: MW 328.39, ALogP 1.11, HBA 5, HBD 2, PSA 115.56, QED 0.6
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CN(C)CC4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: VEDWRPNOJNKGOL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Mus musculus
UniProt: Q00993
Assay: Inhibition of Axl in mouse BaF3 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 548.55, ALogP 3.68, HBA 9, HBD 1, PSA 111.35, QED 0.39
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CC(CCc4ccc(C(F)(F)F)cc4F)C3)C[C@H]2N1
InChIKey: LULFUMCUGHSWTN-SJORKVTESA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant MAGL (unknown origin) using 4-Nitrophenlyacetate as substrate incubated for 15 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 429.41, ALogP 2.42, HBA 3, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Oc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIKey: MONPBWNFYUPTME-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 71.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 464.88, ALogP 4.83, HBA 7, HBD 1, PSA 66.41, QED 0.58
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4c(ccc5ccccc54)s3)cc2)c1O
InChIKey: FGEYJIMYIDJKTF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of wild type human N-terminal His-tagged 12-LOX using arachidonic acid as substrate by UV-Vis spectroscopy analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 491.59, ALogP 5.58, HBA 7, HBD 3, PSA 100.55, QED 0.27
Compound (SMILES): CN(Cc1ccc2nccn2c1)c1nnc(-c2ccc(-c3ccccc3C#N)cc2)o1
InChIKey: KNMJCDPRKUXFMK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by LC-MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.45, ALogP 4.56, HBA 7, HBD 0, PSA 83.25, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(C(=O)CC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RPRUFSOEDUIPNK-DCZAANBCSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 888.09, ALogP -0.22, HBA 12, HBD 9, PSA 280.52, QED 0.05
Compound (SMILES): Cn1nc(Cc2nnc(SCCCCCCCC(=O)Nc3ccc(Cl)cc3Cl)n2CCCO[Si](C)(C)C(C)(C)C)c2ccccc2c1=O
InChIKey: MZIJQTGOQIVPQH-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Inhibition of IL-15-induced STAT3 phosphorylation in human NK92 cells incubated for 30 mins followed by IL-15 stimulation and measured after 1 hr by alphascreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 731.87
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ATDHPNPDBDEQAK-BCTYQQKGSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: Q04844
Assay: Inhibition of human alpha1beta1deltaepsilon nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1706.98
Compound (SMILES): Ic1ccc(-c2ncc(OCCC3CCNCC3)nc2-c2ccc(I)cc2)cc1
InChIKey: YUKVLSNZQPNKOF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition West Nile virus NS3B/NS3 protease using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 611.26, ALogP 5.79, HBA 4, HBD 1, PSA 47.04, QED 0.36
Compound (SMILES): COc1cc(Cl)c(C)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: SYYMUHFQKVKZDV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs in presence of 5 uM rifampicin by luciferase reporter assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.96, ALogP 4.68, HBA 6, HBD 0, PSA 74.08, QED 0.6
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCC(=O)N5)CO3)c2n1
InChIKey: VSRUEFVCYYXLCL-LBDOCTSOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA Gyrase D83N mutant assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 485.47, ALogP 0.94, HBA 10, HBD 3, PSA 136.95, QED 0.44
Compound (SMILES): C[C@](O)(Cn1ccc(-c2ccccc2)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: QTIQQQXWFXAXOL-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Methods: hAR-LBD (633-919) was cloned into pGex4t.1. Large scale GST-tagged AR-LBD was prepared and purified using a GST column. Recombinant AR-LBD was combined with [3H]mibolerone (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4, 1.5 mM disodium EDTA, 0.25 M sucrose, 10 mM sodium molybdate, 1 mM PMSF) to determine the equilibrium dissociation constant (Kd) of [3H]mibolerone. Protein was incubated with increasing concentrations of [3H]mibolerone with and without a high concentration of unlabeled mibolerone at 4° C. for 18 h in order to determine total and non-specific binding. Non-specific binding was then subtracted from total binding to determine specific binding and non-linear regression for the ligand binding curve with one site saturation was used to determine the Kd of mibolerone.Increasing concentrations of SARDs or DHT (range: 10−12 to 10−4 M) were incubated with [3H]mibolerone and AR-LBD using the conditions described above. Following incubation, the ligand bound AR-LBD complex was isolated using BiogelHT hydroxyapatite, washed and counted in a scintillation counter after adding scintillation cocktail.
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 413.4, ALogP 4.44, HBA 4, HBD 2, PSA 78.05, QED 0.65
Compound (SMILES): Cc1cccc(CN(CC2(c3ccccc3F)CCCC2)c2ccc(OCCn3cc(COCCOCCOc4cc(-c5scnc5C)ccc4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)nn3)cc2)c1Cl
InChIKey: LDKOGDKHHNDSAU-FIQOJKKOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha S463P mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 1151.82
Compound (SMILES): CCN(c1ccccc1Br)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: CWAJAOBXFPHJDN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (unknown origin) expressed in human HEK293T cells assessed as transcriptional activities by measuring ERE driven reporter gene expression measured after 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 1335 nM (pChEMBL 5.880000114440918)
Descriptors: MW 697.65, ALogP 6.83, HBA 6, HBD 3, PSA 133.24, QED 0.16
Compound (SMILES): CN(C)C(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: CXPLMLJTOIYBIV-VSHIBTARSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 566.11, ALogP 2.85, HBA 10, HBD 3, PSA 147.74, QED 0.32
Compound (SMILES): CCOC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)c1ccc(Cl)cc1
InChIKey: PSCVBIJISQVNJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 368.84, ALogP 2.7, HBA 5, HBD 2, PSA 98.49, QED 0.76
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNCCN1CCN(C(=O)CC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FBDCWRDVRHCAFM-MQBHJHSHSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 830.99, ALogP -0.33, HBA 11, HBD 8, PSA 254.5, QED 0.06
Compound (SMILES): Cc1ccc(-c2cc3cnc4[nH]ccc4c3n2-c2cnn(CCCC#N)c2)s1
InChIKey: JZOIEFIDJQJNID-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 386.48, ALogP 5.04, HBA 6, HBD 1, PSA 75.22, QED 0.43
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc(Cl)c(Cl)c4)CO3)c2n1
InChIKey: MTZDGHNXQDFUTD-PSMUNZOPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA Gyrase D83N mutant assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 482.34, ALogP 3.52, HBA 7, HBD 2, PSA 85.73, QED 0.53
Compound (SMILES): CC(=O)Nc1nc(CN2CC(C(N)=O)Oc3ccccc32)cs1
InChIKey: NMRHSUDMRBBQLJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged/TEV fused SIRT3 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 332.39, ALogP 1.35, HBA 6, HBD 2, PSA 97.55, QED 0.88
Compound (SMILES): O=C(N/C=C/C=C/c1ccc2c(c1)OCO2)Nc1cccc(C(=O)O)c1
InChIKey: VBFRPCZVSFPEEW-OGIGCNPZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 352.35, ALogP 3.46, HBA 4, HBD 3, PSA 96.89, QED 0.72
Compound (SMILES): Cc1cc(CO)nc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)c1
InChIKey: KEDSMDCNCYBPFD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 342.19, ALogP 2.73, HBA 5, HBD 4, PSA 99.17, QED 0.51
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCCCCOc3cccc2c3)cc1OC
InChIKey: AFNJECWRDDBTHD-KLBQNTFLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP12 (unknown origin) expressed in Escherichia coli BL21 (DE2) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 743.94, ALogP 8.62, HBA 9, HBD 0, PSA 101.99, QED 0.21