lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)cnn1-c1ccccc1
InChIKey: OGFQDQHOSNPXSV-NOZRDPDXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in presence of human serum albumin by ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 525.69, ALogP 2.78, HBA 7, HBD 1, PSA 88.93, QED 0.45
Compound (SMILES): CCOc1ccccc1Cn1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIKey: BJQXDOZVRLIJAP-INIZCTEOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN in human ES2 cells using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 404.47, ALogP 1.44, HBA 7, HBD 4, PSA 130.4, QED 0.35
Compound (SMILES): CC(C)(O)CNC(=O)c1nc(CC2CCCCC2)c(-c2ccc(S(=O)(=O)NC(C)(C)C)c(Cl)c2C(F)F)s1
InChIKey: HCDHFTDPQRUZKR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 592.17, ALogP 6.1, HBA 6, HBD 3, PSA 108.39, QED 0.33
Compound (SMILES): O=C1C=C[C@@H](CO)OC1
InChIKey: LRTANEYMDBHAMB-LURJTMIESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of nigericin-induced NLRP3 inflammasome activation in PMA-differentiated human THP1 cells assessed as reduction in LPS-stimulated IL-1beta secretion incubated for 1 hr prior to stimulation with nigericin for 1 hr by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 128.13, ALogP -0.5, HBA 3, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)NCC(N)=O
InChIKey: ILPSPIMQHZJXNK-ZRBLBEILSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-Deltorphin 2 from mouse Flag-tagged delta-opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 603.12, ALogP -0.39, HBA 7, HBD 9, PSA 238.54, QED 0.07
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(CN2CCOCC2)c1
InChIKey: SODAOOIXXFPPAU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by H4KAc4 peptide substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 288.35, ALogP 2.5, HBA 5, HBD 1, PSA 58.73, QED 0.94
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F)CCC[C@H]2S1(=O)=O
InChIKey: SFRFSUMBDAYLDH-VQIMIIECSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Binding affinity to human autoBACE2 using QSY7-APPswe-Eu as substrate preincubated for 30 mins followed by substrate addition measured after 90 mins by HTRF assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 451.91, ALogP 2.67, HBA 5, HBD 3, PSA 115.25, QED 0.66
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)C(c3ccccc3)C2)c1
InChIKey: MDEZNVSENVPZNZ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 484.59, ALogP 5.97, HBA 3, HBD 1, PSA 31.4, QED 0.46
Compound (SMILES): CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)[C@@H](C)CC
InChIKey: MZBHKBILTGBWBD-NAXWVEBKSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 677.89, ALogP 5.33, HBA 5, HBD 5, PSA 142.42, QED 0.09
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1ccc(C(F)(F)F)nc1
InChIKey: IAFXYBQUVZBTAG-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of NanoLuc-tagged HDAC11 (unknown origin) by BRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 351.33, ALogP 3.47, HBA 4, HBD 2, PSA 65.46, QED 0.64
Compound (SMILES): CCn1nc(-c2ccccc2)c2sccc2c1=O
InChIKey: SLOUVYYGRGJBBM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-ABMECA from recombinant human A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 256.33, ALogP 3.14, HBA 4, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): O=C(NO)c1cccc2c1CN(c1nc3ccc(C(F)(F)F)cc3[nH]1)C2
InChIKey: BQJAGPXVCDLLEF-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: In Vitro Histone Deacetylase Assay I: The probe binding HDAC11 assay was performed using a time resolved fluorescence (TRF) assay format. Recombinant N-terminal GST tag full-length human HD AC 11 was expressed and purified from baculovirus in Sf9 insect cells (SignalChem, #H93-30G-1000). Each assay was performed in 1536 black well microplates (Corning, #3936) in a final volume of 8 μL in assay buffer containing 50 mM HEPES (pH 7.5), 50 mM KCl, 50 mM NaCl, 0.5 mM GSH (L-Glutathione reduced, Sigma #G4251), 0.03% BGG (0.22 μM filtered, Sigma, #G7516-25G), and 0.01% Triton X-100 (Sigma, #T9284-10L). 100 nL of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into respective wells of 1536 assay plates for a final test concentration range of 25 μM to 1.3 nM respectively. The final concentration in the assay of HD AC 11 and probe (a fluorescein labeled HD AC 11 inhibitor) was 2.5 nM and 20 nM respectively. 4 μL of 2× probe and 2× anti-GST Terbium (Cisbio, #61GSTXLB) was added to assay plates followed by 4 μL of 2×HDAC11. Plates were incubated for 16 hours at room temperature before time resolved fluorescence was read on the Envision (Excitation at 340 nm, and Emission at 485 nm and 535 nm, Perkin Elmer).Data from HD AC 11 Assays were reported as percent inhibition (inh) compared with control wells based on the following equation: % inh=1−((FLU−AveLow)/(AveHigh−AveLow)) where FLU=measured time resolved fluorescence. AveLow=average time resolved fluorescence of no enzyme control (n=32). AveHigh=average time resolved fluorescence of DMSO control (n=32). IC50 values were determined by curve fitting of the standard 4 parameter logistic fitting algorithm included in the Activity Base software package: IDBS XE Designer Model205. Data is fitted using the Levenburg Marquardt algorithm.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 362.31, ALogP 3.22, HBA 4, HBD 3, PSA 81.25, QED 0.48
Compound (SMILES): CC(C)COc1ncc(-c2cc(F)c(-c3nnc(S(=O)(=O)CC4CC4)[nH]3)cc2F)cc1Cl
InChIKey: YAKUACDRCDWUNN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK cells at holding potential of -50 mV followed by voltage step to -120 mV by PatchXpress electrophysiology assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 482.94, ALogP 4.68, HBA 6, HBD 1, PSA 97.83, QED 0.5
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(OCCn3cnc4ccccc43)cc2)S1
InChIKey: PXKNQYRSNVTRNQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Transactivation of recombinant human FFAR1 expressed in CHOK1 cells co-expressing Galpha15 assessed as increase in calcium flux measured after 20 secs for 100 secs by FLIPR assay
Measurement: EC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 367.43, ALogP 3.01, HBA 6, HBD 1, PSA 73.22, QED 0.72
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)[C@H]1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIKey: LZCHTDQRMCSDSE-ODGPQVTHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation of rat muscarinic acetylcholine M1 receptor
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 432.52, ALogP 3.06, HBA 6, HBD 2, PSA 79.62, QED 0.65
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NC34CC(C(=O)O)(C3)C4)nc2CC2CCCCC2)c2ccccc12
InChIKey: IXZNFUVIMHGHCV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 595.79, ALogP 5.9, HBA 6, HBD 3, PSA 125.46, QED 0.3
Compound (SMILES): COc1ncccc1-c1cnn2ccc(N3CCN(C(=O)OC(C)C)CC3)nc12
InChIKey: GOOYSJIWTIHOGW-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant AAK1 expressed in human HEK293F cells co-expressed with AP-2 assessed as reduction in AP-2 phosphorylation by western blotting
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 396.45, ALogP 2.47, HBA 8, HBD 0, PSA 85.09, QED 0.67
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(C(O)c2ccncc2)c1
InChIKey: NTJVDTVFWACWNU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by H4KAc4 peptide substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 296.33, ALogP 3.14, HBA 5, HBD 2, PSA 79.38, QED 0.78
Compound (SMILES): O=C(NC1CCOCC1)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIKey: PADCBPOFYJCNLG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 418.5, ALogP 2.94, HBA 6, HBD 1, PSA 68.62, QED 0.69
Compound (SMILES): CC(=O)c1c(OCCCCN2CCN(c3cnccn3)CC2)ccc2c(C)cc(=O)oc12
InChIKey: DPUIIQSELQWYOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 436.51, ALogP 3.08, HBA 8, HBD 0, PSA 88.77, QED 0.3
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccc([N+](=O)[O-])cc3)O2)cc1
InChIKey: PXPWJULYAIBUJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 3872 nM (pChEMBL 5.409999847412109)
Descriptors: MW 432.41, ALogP 1.66, HBA 8, HBD 1, PSA 148.28, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(C)=O)[C@@H](C)OP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: DYAVJUMLONUWEK-LJVLLLNMSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of FITC-GPMQTSpTPKNG-OH binding to Plk2 PBD (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 715.7 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1635.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCc2ccccc2CSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QFLOUMLKTQRCOG-HKITYUSYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in HEK293 cell membrane after 1 hr by scintillation counting method
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 1096.34
Compound (SMILES): C/C(=N\N=C1\CCC(=O)N1C)c1cc2ccccc2oc1=O
InChIKey: PBVMKEANTDXHJA-CEKGWZEMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using [14C]arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by TLC
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 297.31, ALogP 2.17, HBA 5, HBD 0, PSA 75.24, QED 0.48
Compound (SMILES): COc1ccccc1Nc1ncc(F)c(-c2ccc(C(N)=O)c(C(C)C)c2)n1
InChIKey: GNUXXWKKCHYOLW-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLAYRRR-amide as substrate preincubated for 30 mins followed by substrate addition measured after 120 mins by fluorescence polarization assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 380.42, ALogP 4.26, HBA 5, HBD 2, PSA 90.13, QED 0.67
Compound (SMILES): NC1=N[C@@](c2cccc(NC(=O)c3ccc(Br)cn3)c2)(C(F)F)COC1
InChIKey: ICJYNQVYBWGPSY-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in CHO cells co-expressing human APP751 assessed as decrease in amyloid beta 40 levels after 24 hrs by MSD electrochemiluminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 425.23, ALogP 2.94, HBA 5, HBD 2, PSA 89.6, QED 0.79
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2nc(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1
InChIKey: YCEOZSZHHSXWOQ-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) using Poly(Glu,Tyr) as substrate after 40 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 550.67, ALogP 3.54, HBA 10, HBD 3, PSA 114.44, QED 0.28
Compound (SMILES): Cc1nc2c(N)nc(NCCc3ccccc3)nc2s1
InChIKey: YSKUWASMFFERQA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241,385 from human A2A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 285.38, ALogP 2.63, HBA 6, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): C[C@@H](Nc1cccc(F)c1)c1cc(C(=O)NCCO)cc2ncc(N3CCOCC3)nc12
InChIKey: ZTTPIMYWVRADFY-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Binding affinity to wild-type human PIK3Cbeta (P118 to S1070 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.49, ALogP 2.5, HBA 7, HBD 3, PSA 99.61, QED 0.52
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)c1ccc(N2CCOCC2)nn1
InChIKey: ZLZNAGFOYXQFBW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells assessed as induction of calcium mobilization by fluo-4 AM dye-based fluorescence assay
Measurement: EC50 = 8425 nM (pChEMBL 5.070000171661377)
Descriptors: MW 342.44, ALogP 1.87, HBA 5, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): COc1ccc(C(=O)NC2CCN(c3nccc(Nc4ccc(F)cc4)n3)CC2)cc1
InChIKey: SBNVUFMJQUOIKN-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human CDK6/cyclin D3 after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 421.48, ALogP 3.77, HBA 6, HBD 2, PSA 79.38, QED 0.63
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(Cl)nc2)c2ccccc2O1
InChIKey: PRURFLSEMNZQKH-GHFFVFNYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 401.89, ALogP 2.92, HBA 5, HBD 2, PSA 74.69, QED 0.77
Compound (SMILES): Cc1nc(N2Cc3cccc(C(=O)NO)c3C2)[nH]c1C
InChIKey: APXXOQCOOOYNJR-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: In Vitro Histone Deacetylase Assay I: The probe binding HDAC11 assay was performed using a time resolved fluorescence (TRF) assay format. Recombinant N-terminal GST tag full-length human HD AC 11 was expressed and purified from baculovirus in Sf9 insect cells (SignalChem, #H93-30G-1000). Each assay was performed in 1536 black well microplates (Corning, #3936) in a final volume of 8 μL in assay buffer containing 50 mM HEPES (pH 7.5), 50 mM KCl, 50 mM NaCl, 0.5 mM GSH (L-Glutathione reduced, Sigma #G4251), 0.03% BGG (0.22 μM filtered, Sigma, #G7516-25G), and 0.01% Triton X-100 (Sigma, #T9284-10L). 100 nL of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into respective wells of 1536 assay plates for a final test concentration range of 25 μM to 1.3 nM respectively. The final concentration in the assay of HD AC 11 and probe (a fluorescein labeled HD AC 11 inhibitor) was 2.5 nM and 20 nM respectively. 4 μL of 2× probe and 2× anti-GST Terbium (Cisbio, #61GSTXLB) was added to assay plates followed by 4 μL of 2×HDAC11. Plates were incubated for 16 hours at room temperature before time resolved fluorescence was read on the Envision (Excitation at 340 nm, and Emission at 485 nm and 535 nm, Perkin Elmer).Data from HD AC 11 Assays were reported as percent inhibition (inh) compared with control wells based on the following equation: % inh=1−((FLU−AveLow)/(AveHigh−AveLow)) where FLU=measured time resolved fluorescence. AveLow=average time resolved fluorescence of no enzyme control (n=32). AveHigh=average time resolved fluorescence of DMSO control (n=32). IC50 values were determined by curve fitting of the standard 4 parameter logistic fitting algorithm included in the Activity Base software package: IDBS XE Designer Model205. Data is fitted using the Levenburg Marquardt algorithm.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 272.31, ALogP 1.67, HBA 4, HBD 3, PSA 81.25, QED 0.57
Compound (SMILES): CC(C)c1cc(NC2CCCC2)nnc1C(=O)NC1CCCCC1
InChIKey: UVSWVHPDYKIEBG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells assessed as induction of calcium mobilization by fluo-4 AM dye-based fluorescence assay
Measurement: EC50 = 338.2 nM (pChEMBL 6.46999979019165)
Descriptors: MW 330.48, ALogP 4.02, HBA 4, HBD 2, PSA 66.91, QED 0.86
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc(Cl)c3c(c2)CN([C@H](C)C2CC2)C3=O)s1
InChIKey: SDQPODDUDFEPDG-SNVBAGLBSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human 6His-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.91, ALogP 4.48, HBA 4, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): CC(=O)c1c(OCCCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc2c(C)cc(=O)oc12
InChIKey: JLBJRGXLGBBLLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 465.51, ALogP 3.8, HBA 8, HBD 0, PSA 106.13, QED 0.16
Compound (SMILES): COc1ccc(C2c3c(n[nH]c3C)Oc3nc4c(c(N)c32)CCCC4)c(OC)c1
InChIKey: NLBGRNZBLHWWNJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured every 5 mins for 15 mins by spectrophotometric method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 392.46, ALogP 3.88, HBA 6, HBD 2, PSA 95.28, QED 0.55
Compound (SMILES): COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccn12
InChIKey: SIEFDHTYPNIYLU-YADHBBJMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma by radioimmunoassay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 499.66, ALogP 2.24, HBA 7, HBD 1, PSA 88.41, QED 0.5
Compound (SMILES): Clc1ccc(SSc2nccs2)cc1
InChIKey: VWPWGCSEEUQWCP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase C38S mutant expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 259.81, ALogP 4.6, HBA 4, HBD 0, PSA 12.89, QED 0.75
Compound (SMILES): COc1cccc(C2OC(c3ccc(S(=O)(=O)NC(C)=O)cc3)=NN2C(C)=O)c1
InChIKey: CPEQGTWOIWIAFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 417.44, ALogP 1.76, HBA 7, HBD 1, PSA 114.37, QED 0.79
Compound (SMILES): COc1cccc(Cl)c1CC1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C1=O
InChIKey: FCSCFWYIKCPJJF-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Mus musculus
UniProt: Q91VE3
Assay: Inhibition of mouse KLK7 using MOCAcArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 538.05, ALogP 2.85, HBA 7, HBD 2, PSA 104.09, QED 0.43
Compound (SMILES): Cc1cccc(C#N)c1CC1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C1=O
InChIKey: FYUSOWPRMPEAQK-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Mus musculus
UniProt: Q91VE3
Assay: Inhibition of mouse KLK7 using MOCAcArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 512.62, ALogP 2.37, HBA 7, HBD 2, PSA 118.65, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(F)c([C@]34CCC[C@H]3S(=O)(=O)N(C)C(=N)N4)c2)nc1
InChIKey: PEGNNDOQUVAZJH-YLJYHZDGSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Binding affinity to human autoBACE2 using QSY7-APPswe-Eu as substrate preincubated for 30 mins followed by substrate addition measured after 90 mins by HTRF assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 431.49, ALogP 2.33, HBA 5, HBD 3, PSA 115.25, QED 0.69
Compound (SMILES): O=C(NCc1ccc(F)cc1N1CCCCS1(=O)=O)c1nc2n(c(=O)c1O)CCCC21CCCC1
InChIKey: YNFFYZZNLPBMCM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 504.58, ALogP 2.55, HBA 7, HBD 2, PSA 121.6, QED 0.66
Compound (SMILES): N#Cc1ccc2[nH]cc(C(=O)CCCN3CCN(c4ccc5c(N)c6c(nc5c4)CCCC6)CC3)c2c1
InChIKey: VSOMMGVYTLABPP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 20 mins by by Ellman's method
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 492.63, ALogP 4.83, HBA 6, HBD 2, PSA 102.04, QED 0.37
Compound (SMILES): NC(=O)c1c(O)cc(O)c2c1oc1c(N)ncnc12
InChIKey: YROMDBCZHPOCDZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.21, ALogP 0.47, HBA 7, HBD 4, PSA 148.49, QED 0.5
Compound (SMILES): O=C1NCCN1c1cncc(-c2ccc3[nH]cc(-c4ccccc4F)c3c2)n1
InChIKey: OUFYOWHGJCSWTJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.39, ALogP 3.96, HBA 3, HBD 2, PSA 73.91, QED 0.57
Compound (SMILES): CC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)c(Cl)c1)c(O)c2=O
InChIKey: WSDGRLFPCSFYMS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 381.79, ALogP 1.94, HBA 6, HBD 2, PSA 93.45, QED 0.85
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C2CCCCC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: RYSNQAIEVYOCHJ-LBPRGKRZSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd > 76000 nM (pChEMBL 4.11899995803833)
Descriptors: MW 602.53, ALogP 5.89, HBA 6, HBD 3, PSA 108.39, QED 0.35
Compound (SMILES): C=CCc1ccc(O)c(-c2cc(CC=C)cc(O)c2O)c1
InChIKey: LIGYYTGBJGANPH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to recombinant human N-terminal GSt-tagged TNKS1 (1000 to 1328 residues) expressed in baculovirus infected Sf9 cells by surface plasmon resonance analysis
Measurement: Kd = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 282.34, ALogP 3.93, HBA 3, HBD 3, PSA 60.69, QED 0.57
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1ncc(C(F)(F)F)cn1
InChIKey: BDILQALLYCHDBI-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of NanoLuc-tagged HDAC11 (unknown origin) by BRET assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 352.32, ALogP 2.87, HBA 5, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): C=CC(=O)N1CC[C@@H](Nc2nc(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1
InChIKey: WBTJOPXRJMWQAC-JOCHJYFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) using Poly(Glu,Tyr) as substrate after 40 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 550.67, ALogP 3.86, HBA 10, HBD 3, PSA 114.44, QED 0.28
Compound (SMILES): Cc1cc(C#N)ccc1-c1cnn2c1C[C@@H](OCc1ccccc1)C2
InChIKey: XSKMJMOUBYSALM-GOSISDBHSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 cells assessed as reduction in corticosterone production using deoxycorticosterone as substrate after 1.5 to 2 hrs in presence of NADPH by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 329.4, ALogP 3.87, HBA 4, HBD 0, PSA 50.84, QED 0.73
Compound (SMILES): C#C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: YYENDYQVMQAAHZ-PNHWDRBUSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA-dependent RNA polymerase activity assessed as reduction in radiolabeled-UTP incorporation into RNA using cIRES template measured after 2 hrs by microscintillation counting method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 510.15, ALogP -1.52, HBA 11, HBD 6, PSA 244.14, QED 0.17
Compound (SMILES): Cn1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: RQVXKARCSXAEIT-ATCWAGBWSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline inducible human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 395.39, ALogP 2.01, HBA 7, HBD 1, PSA 78.43, QED 0.85
Compound (SMILES): CC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1N1CCOCC1)c(O)c2=O
InChIKey: XGMAGKLMXYOTEJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.45, ALogP 1.12, HBA 8, HBD 2, PSA 105.92, QED 0.75
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C(C)(C)C)c1)C(F)(F)F
InChIKey: GZCDNIGGYFEPLV-BUKVSMQUSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 593.71, ALogP 6.5, HBA 5, HBD 3, PSA 108.39, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)CS(=O)(=O)F
InChIKey: VQYYISCEYFTQGX-QORCZRPOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 641.81, ALogP 0.84, HBA 7, HBD 7, PSA 212.44, QED 0.05
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC4(C3)CS(=O)(=O)C4)nc2CC2CCC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: BSSPFSBICAYDDO-LBPRGKRZSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 646.56, ALogP 4.56, HBA 7, HBD 1, PSA 113.51, QED 0.47
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(C(O)C2CCCCC2)c1
InChIKey: TZYCBKASSKIHKP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by H4KAc4 peptide substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 301.39, ALogP 4.28, HBA 4, HBD 2, PSA 66.49, QED 0.89
Compound (SMILES): Cc1cc(C#N)ccc1-c1cnn2c1C[C@@H](OCC(N)=O)C2
InChIKey: JLAZFPUKSJVCKX-GFCCVEGCSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 cells assessed as reduction in corticosterone production using deoxycorticosterone as substrate after 1.5 to 2 hrs in presence of NADPH by HTRF assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 296.33, ALogP 1.16, HBA 5, HBD 1, PSA 93.93, QED 0.92
Compound (SMILES): CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1cc(-c2ccccc2F)on1
InChIKey: NPLGDPLOUGTYDQ-INIZCTEOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.38, ALogP 2.43, HBA 7, HBD 1, PSA 99.25, QED 0.63
Compound (SMILES): Fc1ccc2[nH]cc(CC3CCOCC3)c2c1
InChIKey: CZJKPVIKQHODTH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to ATP-binding site of ERK2 (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 410000 nM (pChEMBL 3.390000104904175)
Descriptors: MW 233.29, ALogP 3.28, HBA 1, HBD 1, PSA 25.02, QED 0.85
Compound (SMILES): CC1=CC/C(=N/N=C(\C)c2cc3ccccc3oc2=O)N1C
InChIKey: AHEZYKGGUDUOBF-UHIRCJBMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using [14C]arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by TLC
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 295.34, ALogP 3.15, HBA 4, HBD 0, PSA 58.17, QED 0.49
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)C1CCN(c2ccccc2)CC1
InChIKey: KTPPYJYRIASWLJ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of cIAP2 fused MALT1 (unknown origin) expressed in HEK293 cells assessed as suppression of NF-kB activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 332.81, ALogP 4.33, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(CC2CCCC2)C(=O)Nc2ccc(C(=N)N)cc2)cc1
InChIKey: LBHFJYVXQATNJS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of recombinant C-terminal His10-tagged human uPA (M1 to L431 residues) expressed in mouse NS0 cells using Z-GGR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.56, ALogP 3.14, HBA 4, HBD 4, PSA 125.14, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCCN)CS(=O)(=O)F
InChIKey: YZEZRWGWUQTWOH-ZJZGAYNASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 571.76, ALogP 1.53, HBA 7, HBD 5, PSA 173.48, QED 0.13
Compound (SMILES): Fc1cc(/C=C/c2ccc(N3CCN(C4=NCCCO4)CC3)cc2)cc(Cn2ccnc2)c1
InChIKey: WCFGUNSMMYRPDE-NSCUHMNNSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 445.54, ALogP 4.14, HBA 6, HBD 0, PSA 45.89, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cc3c(-c4ccc(C(N)=O)cc4)ccnc3[nH]2)c1
InChIKey: SOIQVEVFDNZKNF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLAYRRR-amide as substrate preincubated for 30 mins followed by substrate addition measured after 120 mins by fluorescence polarization assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 406.47, ALogP 3.37, HBA 4, HBD 3, PSA 117.94, QED 0.47
Compound (SMILES): CCn1ncc2c1CC[C@@H](Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: OHXQPMCUJTWQJA-QGZVFWFLSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 390.47, ALogP 4.03, HBA 6, HBD 1, PSA 60.04, QED 0.57
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CCS(=O)(=O)CC3)nc2C(C)(C)C)c2ccccc12
InChIKey: IENUAHONTOGODN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 577.79, ALogP 4.64, HBA 7, HBD 2, PSA 122.3, QED 0.46
Compound (SMILES): COc1ccccc1-c1nc(SC(C(N)=O)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)[nH]c(=O)c1C#N
InChIKey: IAPXUEFUMWXOGE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 (unknown origin) by SPR method
Measurement: Kd = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 520.55, ALogP 3.67, HBA 10, HBD 2, PSA 177.89, QED 0.15
Compound (SMILES): CO[C@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1
InChIKey: WFURHGQSYMLPGD-KQSJJWDHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells at holding potential of -80 mV after 5 mins by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.54, ALogP 3.32, HBA 5, HBD 1, PSA 71.51, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(c3ncccc3Cl)CC2)cc1Cl
InChIKey: WJEXBKFHMCCLBX-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of cIAP2 fused MALT1 (unknown origin) expressed in HEK293 cells assessed as suppression of NF-kB activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 364.28, ALogP 4.55, HBA 3, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): Cn1cc(-c2ccc(CN3CC(C(=O)N[C@H]4CCCC[C@@H]4O)Oc4ccccc43)cn2)cn1
InChIKey: KWEBYQIYZWRWFC-RJHJHSSFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 447.54, ALogP 2.67, HBA 7, HBD 2, PSA 92.51, QED 0.62
Compound (SMILES): Cc1ccc2c(c1)CCc1cc(C)ccc1C2c1cn(Cc2cc(C(=O)O)cc(C(=O)O)c2)c(=O)[nH]c1=S
InChIKey: QBELIWNCMLAFDT-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Displacement of (E)-2-((5-(7-Chloro-2-((3-((2-(6-(3-(5,5-difluoro-7,9-dimethyl-5H-5-lambda4,6-lambda4-dipyrrolo[1,2-c:2,1-f ][1,3,2]diazaborinin-3-yl)-propanamido)hexanamido)ethyl)amino)-3-oxopropyl)amino)-4Hbenzo[5,6]cyclohepta[1,2-d]thiazol-4-yl)-2-oxo-4-thioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)-N-(1H-tetrazol-5-yl)thiazole-4-carboxamide from human N-terminal NLuc-tagged P2Y2R expressed in human 1321N1 cells incubated for 1 hr by furimazine-based NanoBRET assay
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 526.61, ALogP 5.25, HBA 5, HBD 3, PSA 112.39, QED 0.31
Compound (SMILES): CCCC(=O)OC[C@@H]1C=CC(=O)CO1
InChIKey: CLWDAZUBOCDEIV-VIFPVBQESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of nigericin-induced NLRP3 inflammasome activation in PMA-differentiated human THP1 cells assessed as reduction in LPS-stimulated IL-1beta secretion incubated for 1 hr prior to stimulation with nigericin for 1 hr by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 198.22, ALogP 0.85, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): COC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1C(=O)CCCN1CCN(CCCC(=O)N2C(C(=O)OC)Cc3c([nH]c4ccccc34)C2C)CC1
InChIKey: MGUJLWRILJXTBK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 2 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 44200 nM (pChEMBL 4.360000133514404)
Descriptors: MW 710.88, ALogP 4.5, HBA 8, HBD 2, PSA 131.28, QED 0.23
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C2(C)CC2)c1)C(F)(F)F
InChIKey: PSFPATVFAWGHAJ-BUKVSMQUSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 591.7, ALogP 6.26, HBA 5, HBD 3, PSA 108.39, QED 0.32
Compound (SMILES): COc1cccc(N2CCN(CCCOc3ccc4c(C)cc(=O)oc4c3C(C)=O)CC2)c1
InChIKey: XUUNJTRRXBMTHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 450.54, ALogP 3.9, HBA 7, HBD 0, PSA 72.22, QED 0.29
Compound (SMILES): CCOCCNc1nc2c(s1)C=Cc1cc(Cl)ccc1[C@@H]2c1cn(C)c(=O)[nH]c1=S
InChIKey: YSHXPELIHNYJBY-QGZVFWFLSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Displacement of (E)-N6-(5-(bis(4-chlorophenyl)methyl)thiazol-2-yl)-N2-(6-(2-(4-(2-(5,5-difluoro-7-(thiophen-2-yl)-5H-4lambda4,5lambda4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)vinyl)phenoxy)acetamido)hexanoyl)-L-lysine from NLuc fused P2Y2R (unknown origin) extracted from 1321N1 cell membrane incubated for 1 hr by NanoBRET assay
Measurement: Ki = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 461.01, ALogP 4.67, HBA 7, HBD 2, PSA 71.94, QED 0.32
Compound (SMILES): O=C(Cc1cc(=O)oc2cc(O)ccc12)NCCCCCCCNC(=O)c1cccc2c(=O)c3ccccc3[nH]c12
InChIKey: DQRJIPTWWDIFBI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE using butylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured at 1 min time interval by Ellman's method
Measurement: IC50 = 32530 nM (pChEMBL 4.489999771118164)
Descriptors: MW 553.62, ALogP 4.53, HBA 6, HBD 4, PSA 141.5, QED 0.11
Compound (SMILES): CNC(=O)c1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br
InChIKey: NEXGBSJERNQRSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of human ULK1
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 489.33, ALogP 4.16, HBA 8, HBD 2, PSA 103.83, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)NC(C[C@@H]1CCNC1=O)C1OC1S(C)(=O)=O
InChIKey: PCMJVUSRPXKFAB-LJNVNJONSA-N
Target: Nonstructural polyprotein (SINGLE PROTEIN), Norovirus Hu/GI/10360/2010/VNM
UniProt: I1U3K2
Assay: Inhibition of Norovirus prototypic GI.1 3CL protease using HiLyte Fluor 488-labelled DFELQGPK as substrate incubated for 90 mins measured every mins for 20 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 692.84, ALogP 2.99, HBA 8, HBD 4, PSA 172.3, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)CS(=O)(=O)F
InChIKey: YOVFATBJXCAXFD-MLCQCVOFSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of human 20S immunoproteasome beta-2 using Bz-VGR-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 599.77, ALogP 0.67, HBA 7, HBD 7, PSA 209.36, QED 0.06
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2CC2CC2)c2ccccc12)C(F)(F)F
InChIKey: NAHXYUDPBBTKMC-AWEZNQCLSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 555.64, ALogP 4.65, HBA 6, HBD 3, PSA 108.39, QED 0.36
Compound (SMILES): C[C@]12CCC(F)(F)C[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1
InChIKey: IAUZMYDKXKABJI-LPOYBJAFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells at holding potential of -80 mV after 5 mins by patch clamp assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 389.49, ALogP 3.94, HBA 4, HBD 1, PSA 62.28, QED 0.85
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: FJHDZOUCRDBUGM-LEWJYISDSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist activity at alpha1B adrenergic receptor in Wistar rat spleen assessed as inhibition of phenylephrine-induced contraction incubated for 30 mins in presence of beta-adrenoceptor blocker propranolol hydrochloride
Measurement: Kd = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 477.57, ALogP 4, HBA 8, HBD 1, PSA 103.04, QED 0.59
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(-n3ccnc3)nc2)c2ccccc2O1
InChIKey: SFXSRYQNAZUNTG-LCODYBDSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 433.51, ALogP 2.45, HBA 7, HBD 2, PSA 92.51, QED 0.64