lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: GUDSIMFVPYMYHL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 394.36, ALogP 1.93, HBA 6, HBD 1, PSA 88.29, QED 0.72
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NCC(C)(C)C)cc(N3CCCCC3)c2)c1
InChIKey: NKSLZHUZXVIXOR-SZAHLOSFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 628.86, ALogP 5.69, HBA 6, HBD 4, PSA 102.93, QED 0.19
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[3H]C([3H])([3H])N(C)[C@@H]1CCN(c2ccnc(NCC(C)(C)C)n2)C1
InChIKey: YLADWDQDWRZBRE-TVHZOBGGSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Binding affinity to mouse H4R expressed in HEK293T-SF-His6-CRE-Luc cells by saturation binding study
Measurement: Kd = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 277.42, ALogP 2.07, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: FQNRPJFGWVMTSM-QMOZSOIISA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 780.16, ALogP 5.28, HBA 6, HBD 7, PSA 206.79, QED 0.07
Compound (SMILES): O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1CCCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: XKIVNUFBPASSIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 504.58, ALogP 5.43, HBA 3, HBD 2, PSA 72.2, QED 0.26
Compound (SMILES): C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: PJCWQVGSYMUXQA-NHKCCNDQSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of human biotinylated VEGF-A165 binding to recombinant human NRP1 receptor after 2 hrs by chemiluminescence analysis
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 688.84, ALogP -2.52, HBA 9, HBD 12, PSA 320.75, QED 0.04
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RRWTVXBHKUMUCS-WYPNLCNUSA-N
Target: Frizzled-7 (SINGLE PROTEIN), Homo sapiens
UniProt: O75084
Assay: Binding affinity to recombinant human Frizzled-7 (Gln33 to Leu185 residues)/human IgG1 chimeric protein expressed in CHO cells by SPR assay
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 3265.64
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C(C)C)CC4)cc3OCCO)nc2N1C1CCCC1
InChIKey: YXRJOXHIGGNCBU-RUZDIDTESA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of recombinant full length human GST-tagged PLK2 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 743.9 nM (pChEMBL 6.130000114440918)
Descriptors: MW 579.75, ALogP 3.7, HBA 9, HBD 3, PSA 123.16, QED 0.39
Compound (SMILES): CCN(CC)c1ccc(CNC(=O)[C@@H]2CNC[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: NOBTZUHVRRHRIT-LEWJYISDSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using EDANS-CO-CH2-CH2-CO-ALERMFLSFP-Dap(DABCYL)OH as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.49, ALogP 4.17, HBA 3, HBD 2, PSA 44.37, QED 0.71
Compound (SMILES): O=c1c(-c2ccccc2)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccc(F)cc23)C1
InChIKey: IGSNTJUOFFPQDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from recombinant human 5HT1A receptor expressed in CHO cell membranes measured after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 510.61, ALogP 5.41, HBA 5, HBD 1, PSA 62.51, QED 0.3
Compound (SMILES): COc1ccc(-c2cc(C(=O)N[C@@H]3CCN(C#N)C3)n[nH]2)cc1
InChIKey: KKHFHNFBPGGWRA-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 311.35, ALogP 1.37, HBA 5, HBD 2, PSA 94.04, QED 0.83
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](Cc2ccc(O)cc2)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: RPQSOKSDYSMFBW-VYNYEJRDSA-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 = 86.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1728
Compound (SMILES): O=C(c1ccccc1)c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CC(CF)C2)cc1
InChIKey: YWVIVHQMYROPQW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7:WS8 cells incubated for 18 hrs by dual luciferase reporter gene assay relative to control
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 477.56, ALogP 5.91, HBA 6, HBD 1, PSA 59, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2ccccc2F)cc1
InChIKey: UGZFMSKVOLRMHU-FQEVSTJZSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human beta5 20S immunoproteasome using Ac-ANW-AMC as substrate
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 506.6, ALogP 1.63, HBA 5, HBD 4, PSA 133.47, QED 0.36
Compound (SMILES): N#CN1CCC(NC(=O)Nc2ccc(-c3ccccc3)cc2)C1
InChIKey: KVJUCLCWNJFXJK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 306.37, ALogP 3.03, HBA 3, HBD 2, PSA 68.16, QED 0.86
Compound (SMILES): CCc1cccc(N2CCN(CC(F)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
InChIKey: OTSVAHKQZLNXPN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: Binding at dopamine D2-like receptors was determined using previously described methods. Membranes were prepared from HEK293 cells expressing human D2R, D3R or D4R, grown in a 50:50 mix of DMEM and Ham's F12 culture media, supplemented with 20 mM HEPES, 2 mM L-glutamine, 0.1 mM non-essential amino acids, 1× antibiotic/antimycotic, 10% heat-inactivated fetal bovine serum, and 200 μg/mL hygromycin (Life Technologies, Grand Island, N.Y.) and kept in an incubator at 37° C. and 5% CO2. Upon reaching 80-90% confluence, cells were harvested using pre-mixed Earle's Balanced Salt Solution (EBSS) with 5 μM EDTA (Life Technologies) and centrifuged at 3000 rpm for 10 min at 21° C. The supernatant was removed and the pellet was resuspended in 10 mL hypotonic lysis buffer (5 mM MgCl2.6H2O, 5 mM Tris, pH 7.4 at 4° C.) and centrifuged at 20,000 rpm for 30 min at 4° C. The pellet was then resuspended in fresh EBSS buffer made from 8.7 g/L Earle's Balanced Salts without phenol red (US Biological, Salem, Mass.), 2.2 g/L sodium bicarbonate, pH to 7.4. A Bradford protein assay (Bio-Rad, Hercules, Calif.) was used to determine the protein concentration and membranes were diluted to 500 μg/mL and stored in a −80° C. freezer for later use.
Measurement: Ki = 0.482 nM (pChEMBL 9.319999694824219)
Descriptors: MW 456.99, ALogP 4.66, HBA 3, HBD 2, PSA 51.37, QED 0.52
Compound (SMILES): CN(C)C1(c2ccccc2)CCC2(CC1)CNC(=O)C2
InChIKey: CSDSAUVYXSMGEB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin/orphanin FQ from recombinant ORL1 receptor (unknown origin) expressed in CHO cell membranes measured after 1 hr by scintillation counter method
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 272.39, ALogP 2.52, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): Nc1ncc(-c2ccc3c(c2)CC(=O)N3)cc1-c1ccc2c(c1)CCNC2=O
InChIKey: NPQZYARGISTNHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 370.41, ALogP 2.78, HBA 4, HBD 3, PSA 97.11, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: JSEYFKFVYIGIAP-YLGXHLKYSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.088 nM (pChEMBL 10.0600004196167)
Descriptors: MW 3855.36
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cncnc3N)c(O)cc2Br)C1=O
InChIKey: KYHURUNYAYGEAX-DXNYSGJVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 <= 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 437.28, ALogP 2.77, HBA 8, HBD 2, PSA 118.64, QED 0.7
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NCC(C)(C)OC)cc(N3CCCCC3)c2)c1
InChIKey: HUAHAYIWRIITDA-SZAHLOSFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 644.86, ALogP 5.07, HBA 7, HBD 4, PSA 112.16, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(OP(=O)(SCc2ccccc2)c2ccccc2)cc1
InChIKey: XMTKUTDIBADOTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 419.46, ALogP 4.16, HBA 5, HBD 1, PSA 86.46, QED 0.58
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccccc2O)cc1.O=CO
InChIKey: VDJGLXSVYOVCDD-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of recombinant human N-terminal his-tagged KLK1 (19 to 262 residues) expressed in baculovirus infected sf9 insect cells using R110 labelled GSK3162232A as substrate measured every 30 secs intervals for 5 mins by Rhodamine110 dye-based fluorescence assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 255.28, ALogP 1.93, HBA 3, HBD 4, PSA 99.2, QED 0.5
Compound (SMILES): CC(C)CN1CCc2c(ccc3[nH]ncc23)[C@H]1c1ccc(/C=C/C(=O)O)cc1
InChIKey: RCBNCCPONMMSJD-HAOIVFDCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in multiplexed cell assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 375.47, ALogP 4.26, HBA 3, HBD 2, PSA 69.22, QED 0.65
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3CCC(C=O)C[C@H](O)[C@]3(C=O)CC[C@@H]12
InChIKey: OCPCPPBNCIFJAI-DXBIYESQSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in LPS-induced human THP1 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 320.47, ALogP 3.77, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2Cl)c1
InChIKey: VMMYPYDOTNDREB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using biotin-labelled peptide as substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by HTRF FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494, ALogP 5.16, HBA 7, HBD 2, PSA 78.96, QED 0.42
Compound (SMILES): Cc1c(C(=O)N2[C@H](C)CCC[C@@H]2C)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: XHLDPWKEHWUCBZ-PHIMTYICSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 371.47, ALogP 2.88, HBA 6, HBD 1, PSA 83.88, QED 0.75
Compound (SMILES): COc1cccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)c1
InChIKey: ZIMNSCFVJKZQMN-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.54, ALogP 3.8, HBA 9, HBD 2, PSA 110.51, QED 0.34
Compound (SMILES): Cc1nnc2sc(C(=O)c3cccnc3)c(N)c2c1C
InChIKey: HEXZKJWDFXGVKQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 284.34, ALogP 2.52, HBA 6, HBD 1, PSA 81.76, QED 0.73
Compound (SMILES): C[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc(OC(F)(F)F)cc3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIKey: LBQVETDLNFBCKF-HCIPLZSCSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 877.86, ALogP 3.14, HBA 9, HBD 4, PSA 195.79, QED 0.24
Compound (SMILES): C=CC(=O)N1CCN(c2nnc(-c3ccccc3CC)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIKey: KWZPNWLSUXCBDL-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimulation
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 517, ALogP 5.86, HBA 5, HBD 1, PSA 69.56, QED 0.34
Compound (SMILES): CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: TYKNXFPQGLILIT-YKQWKKEUSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human full length SGLT1 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.45, ALogP 2.02, HBA 5, HBD 3, PSA 79.15, QED 0.77
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cccc(C(C)(C)C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: UWJMRCZZRINSHA-NHCUHLMSSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 515.61, ALogP 3.94, HBA 6, HBD 4, PSA 149.18, QED 0.09
Compound (SMILES): CCC(CO)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cc(Br)cc21
InChIKey: GCBGSMQYZCPYLB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by gel filtration assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.8, ALogP 4.57, HBA 4, HBD 2, PSA 71.33, QED 0.55
Compound (SMILES): O=C(Cn1ccc2ncc(-c3cccc(C(F)(F)F)c3)cc21)N1CCC1
InChIKey: LHYFLTYKAZTAJM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 359.35, ALogP 3.95, HBA 3, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OCc3ccccc3Br)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: FEEFUMFXBBXMRF-BHVANESWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 5-FAM-tagged Bid-BH3 peptide binding to Mcl1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 908.61, ALogP 7.98, HBA 10, HBD 2, PSA 175.94, QED 0.08
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN([C@H]2CCc4ccccc42)C3)n(C)c1=O
InChIKey: RPKMNDYYVDIVKP-AWEZNQCLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX from A2A receptor in rat brain striatum membranes measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 351.41, ALogP 0.94, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): N#Cc1ccc(C2CN(C(=O)C[C@@H]3CCN(C#N)C3)C2)nc1
InChIKey: DXTDIMLMAZSPBY-LBPRGKRZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 295.35, ALogP 1.07, HBA 5, HBD 0, PSA 84.02, QED 0.78
Compound (SMILES): Nc1cccc(Cl)c1Oc1ccc(CNc2ccc(O)cc2)cc1
InChIKey: DSYOYHCOKSRCCB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 8810 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.81, ALogP 5.03, HBA 4, HBD 3, PSA 67.51, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: YWAZIUPRRLQUTC-OFFVXGIUSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Displacement of TAMRA-AAG-SLQLPILHHAYLPSIGGV from recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells by fluorescence polarization assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 1965.29
Compound (SMILES): CC[C@@H](N)CNc1ccnc(-c2cc(-c3cnn(C)c3)ccc2O)n1
InChIKey: SCJXQZZYGYLKJG-CQSZACIVSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of recombinant FLAG-tagged PKD2 (unknown origin) expressed in HEK293T cells using Syntide-2 as substrate measured after 15 mins by ADP-Glo assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 338.42, ALogP 2.4, HBA 7, HBD 3, PSA 101.88, QED 0.64
Compound (SMILES): NCCCCO[C@@H]1[C@@H](O)[C@H](CO)OC(O)[C@@H]1NC(=O)Cc1c[nH]c2ccccc12
InChIKey: FXDHYFVRYFZNKG-ALIHTEIXSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR4 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 407.47, ALogP -0.61, HBA 7, HBD 6, PSA 150.06, QED 0.3
Compound (SMILES): COc1ccccc1C(=O)N1CCN(c2nc3cc(N)ccc3o2)CC1
InChIKey: LDRPVFAWHGHJGP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 7379 nM (pChEMBL 5.130000114440918)
Descriptors: MW 352.39, ALogP 2.38, HBA 6, HBD 1, PSA 84.83, QED 0.73
Compound (SMILES): COc1ccc(F)cc1C1(F)CC1CN.Cl
InChIKey: PFJONEIHWDSITR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as increase in calcium influx measured for 300 secs by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 213.23, ALogP 1.98, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): Cc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ccn1
InChIKey: SINJOIVMLYFADD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 1 mM of ATP by TR-FRET assay
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 509.54, ALogP 4.67, HBA 6, HBD 2, PSA 90.04, QED 0.39
Compound (SMILES): CN(C)[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1c1ccc(Cl)nc1
InChIKey: PFUCFUIXLXSIOO-GIFSMMMISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes after 4 to 5 days at -60 mV holding potential by patch clamp assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.77, ALogP 3.18, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): CCn1ccc(NC(=O)c2ccc3nc(C(O)(c4ccc(F)cc4)c4ccc(F)cc4)n(CC)c3c2)n1
InChIKey: HFZBEZTWDFGYQB-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 501.54, ALogP 5.09, HBA 6, HBD 2, PSA 84.97, QED 0.33
Compound (SMILES): Cc1c(C(=O)N2CCC(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WAJMHFCXGWXFSI-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 502.5, ALogP 1.87, HBA 8, HBD 1, PSA 122.43, QED 0.43
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1Cl
InChIKey: HLRQYOGLZWIOPA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 597.12, ALogP 6.05, HBA 8, HBD 4, PSA 114.52, QED 0.17
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: QZMRLGVUFQOTPC-XMADXXOBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of immunoproteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 602.74, ALogP 3.95, HBA 6, HBD 3, PSA 165.66, QED 0.12
Compound (SMILES): CC(COc1ccccc1)Nc1nc(-c2cccnc2)nc2ccccc12
InChIKey: KSCVPWHRGWZLOT-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: High Throughput Screening (HTS) by Fluorescence Polarization (pH = 7.2): The enzyme in GCase enzyme activity buffer (25 μL/well) was added to a 384-well black plate. The fluorescent probe 3 (25 nL/well, 50 nM final concentration) was transferred to a 384-well black plate using a Labcyte Echo 550 Liquid Handler system. Compounds in DMSO stock solution (50 nL) were transferred to the plate. The plate was shaken at room temperature in dark for 20 min. The final concentration was 19.5 nM to 10 μM, 10 concentrations, 2 times dilution. The fluorescence polarization was measured in a Molecular Devices Analyst GT with Ex=535 nm and Em=580 nm, G Factor=1.05. To the recombinant wild type enzyme (22 μM, 95 μL, 1 equiv) in 0.1 M phosphate buffer (pH 7.2) was added 2,5-dioxopyrrolidin-1-yl 3-(2-(2-(4-(4-(2,4-dimethylpyrrolo [1,2-a]pyrimidine-8-carboxamido)phenyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethoxy)propanoate (4) in DMSO (0.89 mM, 5 μL, 2 equiv) in one portion, and was vortexed for 5 sec immediately. At indicated time points, the reaction solution (2 μL) was sampled and diluted (1:3125 dilution) into the assay buffer (50 mM citric acid, 176 mM K2HPO4, and 0.01% Tween-20 at pH 5.9). After 2 h the reaction solution was dialyzed three times with 0.1 M phosphate buffer (pH 7.2). The enzyme was adjusted to the same concentration and sampled for activity. The dilution solutions were assayed with three substrates, resorufin substrate, 4-MU substrate, and natural substrate using the methods described in the examples above without adding compounds.
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.43, ALogP 4.57, HBA 5, HBD 1, PSA 59.93, QED 0.55
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NC[C@H](C)c3cc(F)c(N4CC5CCC(C4)N5)cc3F)sc2n1
InChIKey: KISMBELUPLJYMH-GRTSSRMGSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.58, ALogP 3.94, HBA 6, HBD 3, PSA 83.28, QED 0.53
Compound (SMILES): Cn1cc(C(C)(C)C)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: OJJCHVDMCYESRG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 at -50 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.44, ALogP 2.7, HBA 4, HBD 1, PSA 68.17, QED 0.94
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCSCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: OHDMAECPEMYHBV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of Sprague-Dawley rat 5-LOX assessed as calcium ionophore A23187-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition and measured after 30 mins by ELISA
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 442.57, ALogP 2.68, HBA 6, HBD 1, PSA 98.29, QED 0.67
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](c3ccc(OC)cc3)C[C@@]21C
InChIKey: SWLSHPWYSWBPQE-DYAISBIGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in human LNCAP cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 432.6, ALogP 5.68, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CCOC(=O)C1=C(C(C)C)NC(=S)N[C@H]1/C=C/c1ccc(Cl)cc1
InChIKey: XYEIFLDSWWZIGB-RNVIBTMRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) assessed as reduction in nitrophenol production using pNPP as substrate incubated for 30 mins by EnVisionMultilable plate reader based method
Measurement: IC50 = 35760 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.9, ALogP 3.67, HBA 3, HBD 2, PSA 50.36, QED 0.62
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NN(Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: UXLLTLJQGQWGQM-JICCOMKPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin (1 to 28 residues) from human GHS-R1a expressed in pig LLC-PK1 cell membranes by LKB gamma counter method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 861.02, ALogP 1.93, HBA 9, HBD 10, PSA 279.89, QED 0.04
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(OC)c2)c([C@@H]2CCOC2)cn1
InChIKey: IBPPUZGNCLRQEP-LLVKDONJSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ and 4% HSA by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 344.37, ALogP 2.53, HBA 6, HBD 2, PSA 94.6, QED 0.87
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@+]([O-])CC(=O)O)cc3)n2C)c(Cl)c1Cl
InChIKey: WIUMILLPQQTERU-LHEBDHONSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 483.37, ALogP 3.45, HBA 5, HBD 3, PSA 114.62, QED 0.45
Compound (SMILES): O=C(NCCc1c[nH]cn1)C1CCN(Cc2ccccc2)CC1
InChIKey: LXWMAULZMMTAPF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.42, ALogP 1.98, HBA 3, HBD 2, PSA 61.02, QED 0.86
Compound (SMILES): COc1ccccc1OCCNC[C@@H](O)COc1ccc(O)c(O)c1
InChIKey: IZWFJOLNDDLZBU-CYBMUJFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P34971
Assay: Displacement of [3H]-CGP-12177 from murine beta1-adrenergic receptor expressed in HEK293T cells after 60 mins by radioligand competition binding assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 349.38, ALogP 1.51, HBA 7, HBD 4, PSA 100.41, QED 0.38
Compound (SMILES): O=C1NCCc2cc(Cc3ccccc3)ccc21
InChIKey: XTAWOAMMJSXZCT-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 237.3, ALogP 2.56, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): NCCCN(CCc1nc2ccccc2[nH]1)CCc1nc(C(=O)NCc2ncccc2F)cs1
InChIKey: IEDCCDVVJKIEBU-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 481.6, ALogP 2.92, HBA 7, HBD 3, PSA 112.82, QED 0.29
Compound (SMILES): CNC(=O)[C@@H]1C[C@H](N2CCc3ccccc3C2)CN1C(=O)c1ccc(CN)c(OC)c1
InChIKey: GUGQCVCWHLPKCI-SFTDATJTSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human PRSS1 assessed as enzymatic cleavage of Benzoyl-GlyPro-Arg'Rh110-gammaGlu-OH by fluorescence analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 422.53, ALogP 1.54, HBA 5, HBD 2, PSA 87.9, QED 0.76
Compound (SMILES): CC1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C(C)CN1Cc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: NOQAYEQGBWLRIJ-LNLPLRJESA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54939
Assay: Inhibition of 17beta-HSD3 in Sprague-Dawley rat testes microsomal fraction assessed as reduction in [14C]-testosterone formation from [14C]-4-androstene-3,17-dione measured after 2 hrs
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 604.74, ALogP 6.12, HBA 5, HBD 1, PSA 77.92, QED 0.46
Compound (SMILES): Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@@H]5c4ccc(F)cc4)(C2)C3)cn1
InChIKey: ZALNMHMJXFINHH-OSFYOIPJSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Cellular gamma-Secretase Assay: Human neuroglioma H4 cells overexpressing human APP695 with the Swedish double mutation (K595N/M596L) were plated at 30,000 cells/well/100 μl in 96-well plates in IMDM media containing 10% FCS, 0.2 mg/l Hygromycin B and incubated at 37° C., 5% CO2.3-4 hr post plating, compounds are a diluted in media and 50 μl is added as 1.5-fold concentrate to achieve the final concentration. Compound incubation is performed for 24 hr. Final doses typically range from 4 μM down to 0.001 μM in half-log steps resulting in a eight point dose response curve.Appropriate controls using vehicle only and reference compound were applied to this assay. The final concentration of Me2SO was 0.4%.After incubation at 37° C., 5% CO2, the supernatant was subjected to quantification of secreted Aβ42 by the means of an AlphaLisa assay kit (Human Amyloid beta 1-42 Kit: Cat #AL203C, Perkin Elmer). 20 μl of the cell culture supernatant was transferred to an assay plate. Then 10 μl of a mixture of the AlphaLisa coupled capture antibody and the biotinylated detection antibody was added and incubated for 3 hours at room temperature while softly shaking the assay plate. After a further addition of 20 μl of the Donor beads the assay plate was incubated for 30 min at room temperature and constant shaking without exposure to direct light. The assay plate was then read on a Paradigm AlphaLisa Reader using the build-in program with excitation at 680 nm and emission at 570 nm.The measured signals were then used to calculate IC50 values for inhibition of Aβ42 secretion by nonlinear regression fit analysis using XLfit 5.3 software (IDBS).
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 392.48, ALogP 3.98, HBA 6, HBD 1, PSA 60.56, QED 0.73
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CC[C@H](c3cccc(Cl)c3)OC1=O)c1nc-2c[nH]1
InChIKey: ZRELHZVMHRERCT-KXHVVKIWSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of activated human coagulation factor 7
Measurement: Ki > 13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 550.02, ALogP 6.21, HBA 6, HBD 3, PSA 125.65, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(Cc2ccc(F)cc2)nn1
InChIKey: RPRAZNCIOCLZNW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR T790M/L858R double mutant (696 to end residues) expressed in baculovirus infected sf21 cells using poly(Glu, Tyr) 4:1 as substrate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 547.95, ALogP 5.65, HBA 8, HBD 2, PSA 106.85, QED 0.23
Compound (SMILES): Cc1n[nH]c(-c2cc(S(=O)(=O)NC3CCCc4ccccc43)c(C)s2)c1C
InChIKey: JVSKXVULCIYOPZ-UHFFFAOYSA-N
Target: Pendrin (SINGLE PROTEIN), Homo sapiens
UniProt: O43511
Assay: Inhibition of human pendrin expressed in FRT cells co-expressing EYFP-HIF assessed as reduction in pendrin-mediated C17NO3(-) exchange incubated for 10 mins by pH-sensitive fluorescent probe BCECF-AM based fluorescence assay relative to control
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.56, ALogP 4.42, HBA 4, HBD 2, PSA 74.85, QED 0.68
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2c[nH]c3ccccc23)N[C@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: RNJSOOXYHVOLCF-VQTJNVASSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 426.44, ALogP 4.14, HBA 3, HBD 3, PSA 80.71, QED 0.53
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccccc1F
InChIKey: GJSMPGYKCBOZLW-QMOZSOIISA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 730.15, ALogP 4.4, HBA 6, HBD 7, PSA 206.79, QED 0.08
Compound (SMILES): N#CCn1cc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cn1
InChIKey: HRFBKUPXYJZSOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 345.37, ALogP 1.4, HBA 7, HBD 2, PSA 122.51, QED 0.74
Compound (SMILES): CCc1cccc(Nc2ncc3c(n2)CCCC3)c1
InChIKey: BEUXLHXNNKSHIB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant full length N-terminal GST tagged human CDK5/p25 expressed in baculovirus infected sf9 cells using histone H1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 253.35, ALogP 3.66, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(C3=CCN(C(=O)CC#N)CC3)c2)cc1
InChIKey: VSHDDKIEQYDAMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 451.55, ALogP 2.64, HBA 6, HBD 1, PSA 120.39, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(SCCc2ccccc2)cc1Br
InChIKey: XWTWKKFMRZDTAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 459.39, ALogP 2.15, HBA 5, HBD 3, PSA 109.49, QED 0.52
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(NCC4CCN(C)CC4)nc13)C(=O)N2C
InChIKey: NAWYGSFEYPPEBF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD2 (349 to 460 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 1284 nM (pChEMBL 5.889999866485596)
Descriptors: MW 495.61, ALogP 3.39, HBA 7, HBD 2, PSA 103.87, QED 0.52
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCSC)C(=O)O
InChIKey: ATFITIQQSWCPIQ-XPTLAUCJSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2a expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 413.67, ALogP 6.35, HBA 3, HBD 2, PSA 66.4, QED 0.18
Compound (SMILES): Nc1cccc(Cl)c1Oc1ccc(CNc2cc(Cl)cc(Cl)c2)cc1
InChIKey: HJUQVDXAHGERHX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.7, ALogP 6.63, HBA 3, HBD 2, PSA 47.28, QED 0.48
Compound (SMILES): CN(C(=O)c1cccc2ccccc12)[C@@H](Cc1ccccc1)C(=O)NCC(=O)CF
InChIKey: ZVDGRVBNUJKIMC-QFIPXVFZSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using His-GATE-16-GST as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 406.46, ALogP 3.18, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): C[C@H]1CN(C#N)C[C@@H]1NC(=O)c1ncc(-c2ccccc2)s1
InChIKey: WBTJZINHZXMKFB-AAEUAGOBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 312.4, ALogP 2.34, HBA 5, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@H](NS(N)(=O)=O)[C@@H]1CC(CCCCCCCCCC(=O)Nc1ccc3c(c1)C(=O)OC31c3ccc(O)cc3Oc3cc(O)ccc31)=C2c1ccccc1
InChIKey: CXVIXELBRGYJOW-OCTREFHSSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Binding affinity to SF1 LBD (218 to 461 residues) (unknown origin) expressed in Escherichia coli BL21 pLysS measured after overnight incubation by fluorescence polarization assay
Measurement: Kd = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 880.08, ALogP 10.24, HBA 8, HBD 5, PSA 177.28, QED 0.05
Compound (SMILES): Brc1ccc(-c2nc(-c3ccccc3)n(Cc3ccccc3)n2)cc1
InChIKey: YCGMRGQWLOCGAN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at full length human LXRbeta expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 390.28, ALogP 5.42, HBA 3, HBD 0, PSA 30.71, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1
InChIKey: CFCNKBNDWQNSIO-MRHHCFRNSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 757.89, ALogP 1.88, HBA 8, HBD 4, PSA 186.56, QED 0.32