lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)N[C@@H]3CCOC3)cn2)c1
InChIKey: UKBQFBRPXKGJPY-MRXNPFEDSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: In Vitro DGAT2 Assay: For determination of IC50 values, the reactions were carried out in 384-well white Polyplates (Perkin Elmer) in a total volume of 20 μL. To 1 μL of compounds dissolved in 100% DMSO and spotted at the bottom of each well, 5 μL of 0.04% bovine serum albumin (BSA) (fatty acid free, Sigma Aldrich) was added and the mixture was incubated at room temperature for 15 minutes. hDGAT2 membrane fractions were diluted in 100 mM Hepes-NaOH, pH 7.4, 20 mM MgCl2 containing 200 nM methyl arachidonyl fluorophosphonate (Cayman Chemical; dried from ethyl acetate stock solution under argon gas and dissolved in DMSO as 5 mM stock). 10 μL of this enzyme working solution was added to the plates and incubation continued for 2 hours at room temperature. DGAT2 reactions were initiated by the addition of 4 μL of substrates containing 30 μM [1-14C]decanoyl-CoA (custom-synthesized by Perkin Elmer, 50 mCi/mmol) and 125 μM 1,2-didecanoyl-sn-glycerol (Avanti Polar Lipids) dissolved in 12.5% acetone. The reaction mixtures were incubated at room temperature for 40 min and the reactions were stopped by addition of 5 μL of 1% H3PO4. After the addition of 45 μL MicroScint-E (Perkin-Elmer), plates were sealed with Top Seal-A covers (Perkin-Elmer) and phase partitioning of substrates and products was achieved using a HT-91100 microplate orbital shaker (Big Bear Automation, Santa Clara, Calif.). Plates were centrifuged at 2,000×g for 1 minute in an Allegra 6R Centrifuge (Beckman Coulter) and then were sealed again with fresh covers before reading in a 1450 Microbeta Wallac Trilux Scintillation Counter (Perkin Elmer). DGAT2 activity was measured by quantifying the generated product [14C]tridecanoylglycerol in the upper organic phase.Background activity obtained using 50 μM of (R)-1-(2-((S)-1-(4-Chloro-1H-pyrazol-1-yl)ethyl)-3H-imidazo[4,5-b]pyridin-5-yl)piperidin-3-yl)(pyrrolidin-1-yl)methanone (WO 2013150416, Example 196-A) for complete inhibition of DGAT2 was subtracted from all reactions. Inhibitors were tested at eleven different concentrations to generate IC50 values for each compound. The eleven inhibitor concentrations employed typically included 50, 15.8, 5, 1.58, 0.50, 0.16, 0.05, 0.016, 0.005, 0.0016, and 0.0005 μM. The data were plotted as percentage of inhibition versus inhibitor concentration and fit to the equation, y=100/[1+(x/IC50)z], where IC50 is the inhibitor concentration at 50% inhibition and z is the Hill slope (the slope of the curve at its inflection point).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.43, ALogP 2.64, HBA 8, HBD 1, PSA 108.35, QED 0.64
Compound (SMILES): N#Cc1ccc(Oc2ccc3nc(OCCN4CCCCC4)ccc3c2)cc1
InChIKey: VUQMLDKRXLNRBM-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for 3 mins by FRET based membrane potential assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 373.46, ALogP 4.76, HBA 5, HBD 0, PSA 58.38, QED 0.62
Compound (SMILES): CNC(=O)c1ccc(Oc2cc(NC(=O)N3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: JCDFRXKIZNHIBJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 608.59, ALogP 7.14, HBA 5, HBD 2, PSA 83.14, QED 0.22
Compound (SMILES): Cc1cn([C@H]2C[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: KUJCRTNPHIFQHD-UNHSIIPNSA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Inhibition of bovine pancreatic RNase A using 2',3'-cCMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 66700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 596.51, ALogP -5.26, HBA 14, HBD 8, PSA 284.37, QED 0.13
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: HCZRQODWRFVEDA-ZDCXKQOISA-N
Target: Probable periplasmic serine endoprotease DegP-like (SINGLE PROTEIN), Chlamydia trachomatis
UniProt: P18584
Assay: Inhibition of recombinant Chlamydia trachomatis HtrA serine protease using MeOCoum-ENLHLPLPI1F-D as substrate measured after 30 mins
Measurement: IC50 = 81840 nM (pChEMBL 4.090000152587891)
Descriptors: MW 629.73, ALogP 6.76, HBA 7, HBD 2, PSA 123.27, QED 0.28
Compound (SMILES): CN1CCN(CCCNC(=O)c2ccc(Nc3nccc(-c4cc5ccccc5s4)n3)cc2)CC1
InChIKey: HONPDRWBMBBCBS-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: O77344
Assay: Inhibition of Plasmodium falciparum GSK3 measured after 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 486.65, ALogP 4.47, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): Nc1nc(N[C@H]2CC3CCC2C3)sc1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: JRNXAQINDCOHGS-CBINBANVSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 358.42, ALogP 3.47, HBA 7, HBD 2, PSA 111.15, QED 0.48
Compound (SMILES): C=CC(=O)Nc1nn(Cc2ccc(-c3ccccc3)cc2)c(C)c1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIKey: XBBVNPNLRARJIJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 495.58, ALogP 4.27, HBA 5, HBD 3, PSA 108.88, QED 0.32
Compound (SMILES): COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CN2CCN(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)C(=O)N(C)c3ccc(OC)cc3)C(=O)C2)cc1
InChIKey: GGDYDLLLKOBJEX-BCRBLDSWSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV1 capsid protein monomer assessed as dissociation constant by SPR analysis
Measurement: Kd = 7790 nM (pChEMBL 5.110000133514404)
Descriptors: MW 820.84, ALogP 3.49, HBA 8, HBD 2, PSA 140.83, QED 0.16
Compound (SMILES): N#Cc1cccc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CC[C@H](N)C2)c1
InChIKey: IYRKHMONMSFYSC-INIZCTEOSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 398.45, ALogP 3.84, HBA 5, HBD 2, PSA 94.62, QED 0.55
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4cccc(S(C)(=O)=O)c4)cc23)C1
InChIKey: LUISUWIZDPMSLR-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 3067 nM (pChEMBL 5.510000228881836)
Descriptors: MW 430.56, ALogP 3.18, HBA 7, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)cc1
InChIKey: CNTRCGCSHPFXBU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 104.7 nM (pChEMBL 6.980000019073486)
Descriptors: MW 447.87, ALogP 6.76, HBA 6, HBD 2, PSA 62.73, QED 0.35
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](CC(N)=O)C(=O)O)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: MVSVAZZUVKTDED-RSAXXLAASA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on initial velocity using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 6 mins by fluorescence based plate reader method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 427.42, ALogP 0.2, HBA 6, HBD 6, PSA 197.69, QED 0.14
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2cc(Br)c(Cl)cc2c1=O)c1cccc(-c2ccccc2)c1
InChIKey: KDWXWAGYKOCBHR-ISCRSJHHSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Salmonella enterica
UniProt: A0A3F3IEK2
Assay: Inhibition of recombinant salmonella enterica threonyl-tRNA synthetase assessed as reduction in enzyme activity incubated for 20 min by Kinase Glo luminescence assay
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 626.94, ALogP 3.55, HBA 7, HBD 4, PSA 139.34, QED 0.21
Compound (SMILES): C=CCc1cc(-c2cc(CC=C)c3oc(SCc4nnc(-c5cccc(C)c5)o4)nc3c2)c2oc(SCc3nnc(-c4cccc(C)c4)o3)nc2c1
InChIKey: ZDNUEZVZJZFOSF-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate reader analysis
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 724.87, ALogP 10.39, HBA 12, HBD 0, PSA 129.9, QED 0.08
Compound (SMILES): COc1cc(/C=C/c2cc(=O)oc3c2ccc2oc(-c4cccc(F)c4)cc23)cc(OC)c1
InChIKey: SVFJYZVSHWUWHU-VOTSOKGWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) incubated for 30 mins by Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 442.44, ALogP 6.53, HBA 5, HBD 0, PSA 61.81, QED 0.29
Compound (SMILES): Cc1nc2cnc3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3c2n1-c1ccc(F)cc1
InChIKey: LAKQAGYHGGECLQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.39, ALogP 7.73, HBA 3, HBD 0, PSA 30.71, QED 0.24
Compound (SMILES): N#Cc1ccc(Oc2cnccc2Sc2cccc([N+](=O)[O-])c2CC(=O)[O-])c2ccccc12.[Na+]
InChIKey: RHQCNHXAEYOUAV-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 10450 nM (pChEMBL 4.980000019073486)
Descriptors: MW 457.47, ALogP 5.59, HBA 7, HBD 1, PSA 126.35, QED 0.28
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: ZELWSNMQBCKLQN-MVRBIKRMSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1219.15
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4ccc(C#N)nc4)cc23)C1
InChIKey: IMJRWOZBSNKQHK-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.46, ALogP 3.05, HBA 7, HBD 1, PSA 94.8, QED 0.75
Compound (SMILES): CO[C@H]1CCN(c2cn3c(n2)-c2ccc(N4CCC[C@H]4C(N)=O)cc2OCC3)C1=O
InChIKey: LZOMSOPPNZVIIX-HOTGVXAUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 411.46, ALogP 1.15, HBA 7, HBD 1, PSA 102.92, QED 0.81
Compound (SMILES): CC(C)(C)c1nc(-c2cc(Cl)cc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c(-c2ccnc(N)n2)s1
InChIKey: XSCPRDRGAAQQDB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal His-tagged human recombinant B-Raf V600E mutant (448 to 723 residues) expressed in Escherichia coli BL21 (DE3) by Lanthascreen assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 554.02, ALogP 6.02, HBA 7, HBD 2, PSA 110.86, QED 0.31
Compound (SMILES): C[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5[C@H](C)CN(C(=O)N(C)C)C[C@@H]5C)nc34)cn2)CCN1
InChIKey: RWYJMMHOMKOPEY-ZACQAIPSSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant N-terminal GST tagged ALK2 (147 to end residues) expressed in baculovirus infected in Sf9 cells assessed as loss of peptide phosphorylation activity using peptide substrate in presence of ATP and measured after 3 hrs by HTRF assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 478.61, ALogP 1.79, HBA 8, HBD 2, PSA 109.41, QED 0.59
Compound (SMILES): O=C(N[C@@H]1CCN(C(=O)c2cc(-c3cccc(Cl)c3)[nH]n2)C1)C1CC1
InChIKey: VJOCCFJGNOEHKE-CQSZACIVSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 30 mins by HRTF assay
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 358.83, ALogP 2.47, HBA 3, HBD 2, PSA 78.09, QED 0.88
Compound (SMILES): Cc1cc(Oc2cc(N)nc(Nc3ccc(C#N)cc3)n2)ccc1-c1ccc(C#N)cc1
InChIKey: YFFTZPNOLSQOLH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 418.46, ALogP 5.31, HBA 7, HBD 2, PSA 120.64, QED 0.45
Compound (SMILES): O=C(CCc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)NCCCn1ccnc1
InChIKey: JEELAMLOQIINGU-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Activation of human recombinant IDE using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-trp as substrate incubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence spectrophotometer analysis
Measurement: EC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 436.54, ALogP 3.21, HBA 6, HBD 1, PSA 85.99, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DEZXDIIBJCIMLC-CWACUWPGSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1431.75
Compound (SMILES): O=C(NCCC1CCN(Cc2c(Cl)cccc2Cl)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: VPJQBUQKSKXOTF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 564.52, ALogP 6.4, HBA 4, HBD 3, PSA 90.12, QED 0.23
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)O)cc2)c1)O[C@H]1CN2CCC1CC2
InChIKey: BORYRYRJJIMZEH-SVBPBHIXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cell membrane measured after 2 hr by Cheng-prusoff equation analysis
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 486.57, ALogP 4.87, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): O=C1CCCc2[nH]c(-c3ccncc3)cc21
InChIKey: FQYKIBPUNQVZRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2 (unknown origin) by TR-FRET-based tracer displacement assay dependent Cheng-Prusoff equation analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 212.25, ALogP 2.6, HBA 2, HBD 1, PSA 45.75, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ULZGIJQWFIUBKB-VZVHPENPSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 508.62, ALogP 2.13, HBA 5, HBD 6, PSA 157.54, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: YJIZPPMGNLQGOZ-PZFBUYMYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 726.92, ALogP 2.87, HBA 7, HBD 5, PSA 171.96, QED 0.13
Compound (SMILES): CCCC(C)COc1ccc([C@H](Cc2nc(C)no2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: FIYQTETWNXSHTR-GRZKKUKKSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 435.57, ALogP 5.4, HBA 5, HBD 1, PSA 77.25, QED 0.44
Compound (SMILES): NC(=O)c1ccccc1Nc1nc(Nc2cccc(C(=O)N3CCCC3)c2)nc2ccsc12
InChIKey: DFMIYIRGDAKWGP-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 458.55, ALogP 4.51, HBA 7, HBD 3, PSA 113.24, QED 0.39
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCCCCC(=O)NO)c4)nc3c2)c1
InChIKey: QMVLDDIBAIRUIH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 589.74, ALogP 5.49, HBA 10, HBD 3, PSA 126.66, QED 0.08
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3ccccc32)cc1
InChIKey: ZVHTWRPQYTXGOD-JOCHJYFZSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 428.47, ALogP 4.02, HBA 3, HBD 2, PSA 85.23, QED 0.64
Compound (SMILES): C[C@H](c1ccc(-c2cc(Cl)ccc2C(=O)NCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])cc1)N(CC1CC1)c1nc(C(=O)NS(=O)(=O)C2CC2)c(C2CC2)s1
InChIKey: WGYQKUCNLSQDGY-SSEXGKCCSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of human ChemR23 expressed in CAL-1 cells assessed as reduction in chemerin-induced calcium signaling
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 932.56, ALogP 6.68, HBA 14, HBD 2, PSA 212.61, QED 0.03
Compound (SMILES): CC(=O)C1=C(C)N(CC(C)O)C(=S)NC1c1ccccc1O
InChIKey: JGBBZAGIHQLINE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 320.41, ALogP 1.87, HBA 4, HBD 3, PSA 72.8, QED 0.74
Compound (SMILES): Nc1sc(CCC(=O)NCCCCCCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: QNLUIKJYTCLSEQ-KRORINPRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as inhibition of forskolin stimulated cAMP accumulation incubated for 30 mins by LANCE cAMP assay
Measurement: EC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 781.86, ALogP 5.11, HBA 13, HBD 6, PSA 197.74, QED 0.05
Compound (SMILES): CCc1ccc2c(c1)nc(NCCc1ccncc1)n2Cc1ccccc1
InChIKey: NSHOMZLKSKKLBW-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 356.47, ALogP 4.7, HBA 4, HBD 1, PSA 42.74, QED 0.52
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2N)C(=O)Cc2ccsc2)cc1
InChIKey: DFAFKTIMQHXKIU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 502.06, ALogP 3.71, HBA 5, HBD 2, PSA 92.5, QED 0.33
Compound (SMILES): Cc1cccc(-c2nc3cccc(Cl)c3c(=O)o2)c1
InChIKey: SNWYBCIUTUUBEJ-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to His6-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) incubated for 30 mins by Alphascreen assay
Measurement: IC50 = 236000 nM (pChEMBL 3.630000114440918)
Descriptors: MW 271.7, ALogP 3.82, HBA 3, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): C[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccc(F)c2)N1c1ncnc2[nH]ccc12
InChIKey: KJBWMFFJQNBOLJ-XOBRGWDASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 474.93, ALogP 5.18, HBA 6, HBD 1, PSA 79.7, QED 0.39
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2cnc(N)s2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZZDDLWVPLCUTER-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.54, ALogP 2.46, HBA 4, HBD 4, PSA 118.42, QED 0.31
Compound (SMILES): CC(C)OC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2)cc1
InChIKey: RWCWONWFSWXBCW-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 506.4, ALogP 6.4, HBA 4, HBD 1, PSA 71, QED 0.44
Compound (SMILES): CC(C)CN(Cc1ccc(C(=O)NO)cc1)S(=O)(=O)c1cc(F)c(F)c(F)c1F
InChIKey: ORRALXXDFMZZIR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human recombinant HDAC3 expressed in Sf9 baculovirus system using FAM-labeled acetylated peptide as substrate by measuring fluorescence intensity by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.41, ALogP 3.21, HBA 4, HBD 2, PSA 86.71, QED 0.23
Compound (SMILES): C[C@H](NC(=O)c1c(Cc2ccc(C(C)(C)C)cc2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIKey: NOGYSXQEWILMKY-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 477.63, ALogP 5.9, HBA 4, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): O=C1O[C@]2(CCN(C(=O)C3(c4ccc(Cl)cc4)CC3)C2)c2ccncc21
InChIKey: JWOBKYFDOWFQBI-FQEVSTJZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 368.82, ALogP 3.06, HBA 4, HBD 0, PSA 59.5, QED 0.76
Compound (SMILES): Cc1c(CC[S+]([O-])CCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: ISBMADSLCINRLW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells using arachidonic acid as substrate preincubated for 15 mins followed substrate addition and assessed as inhibition of PGE2 production after 30 mins by enzyme immuno-assay (EIA)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.58, ALogP 3.36, HBA 7, HBD 0, PSA 114.5, QED 0.25
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(S(C)(=O)=O)c2C1=O
InChIKey: NLRPOLHEDYFDBC-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 494.58, ALogP 2.03, HBA 8, HBD 2, PSA 139.76, QED 0.53
Compound (SMILES): O=C(C1COc2ccccc2O1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: WWZCAMSUEMBIPA-UHFFFAOYSA-N
Target: Aminoacyl tRNA synthase complex-interacting multifunctional protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13155
Assay: Inhibition of AIMP2-DX2 in human A549 cells by luciferase assay
Measurement: IC50 = 23610 nM (pChEMBL 4.630000114440918)
Descriptors: MW 372.85, ALogP 2.82, HBA 4, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): CCCn1c(=O)c(-c2ccc(C(=O)NCc3cccnc3)cc2)nc2ccccc21
InChIKey: DBCAYKIMDWJZJD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT catalytic domain (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 398.47, ALogP 3.8, HBA 5, HBD 1, PSA 76.88, QED 0.54
Compound (SMILES): COc1ccc(CCc2cc(=O)c3cc(O)c(O[C@@H]4c5oc(CCc6ccccc6)cc(=O)c5[C@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1
InChIKey: PPUXXEOAYHQLPX-ZCUZWMQKSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 using FAM-cGMP as substrate incubated for 60 mins by fluorescence polarization method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 612.63, ALogP 3.92, HBA 10, HBD 4, PSA 159.8, QED 0.19
Compound (SMILES): O=C(O)c1ccc(C(=O)NCc2ccccc2C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)cc1
InChIKey: JQIQYVZFVAXVIP-FRMLODSESA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Irreversible inhibition of Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 582.68, ALogP 5.03, HBA 5, HBD 3, PSA 129.64, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[C@H]1[C@@H](O)[C@@H]1CCCN1C(=O)CCC(=O)Nc1cccc(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCC1CC1
InChIKey: UHNFOGWZTKRPGW-IKIDTFQCSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Binding affinity to human N-terminal TEV cleavable 6His tagged p47phox (151-285 residues) assessed as dissociation rate constant by Surface plasmon resonance assay
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 853.89, ALogP 4.8, HBA 7, HBD 7, PSA 210.05, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: OZYGKRYWCXSGQB-HHWSKMPFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 2981.55
Compound (SMILES): O=C(c1ccc(Cc2n[nH]c(=O)c3cccnc23)cc1)N1CCCC1
InChIKey: OSGZUJVIIAYEIN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by colorimetric assay
Measurement: IC50 = 36.74 nM (pChEMBL 7.429999828338623)
Descriptors: MW 334.38, ALogP 2.14, HBA 4, HBD 1, PSA 78.95, QED 0.8
Compound (SMILES): CC(C)c1ccc(-c2noc(-c3ccc(NC(=O)C4CC(=O)N(Cc5cccnc5)C4)cc3)n2)cc1
InChIKey: RKFMGBGEWPEWCD-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Antagonist activity at human RXFP3 expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation measured after 30 mins in presence of relaxin-3 by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.56, ALogP 4.91, HBA 6, HBD 1, PSA 101.22, QED 0.4
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(=O)c2ccccc2n(CC(=O)c2ccc(F)cc2)c1=O
InChIKey: FJKHANIYBYFBIP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from human recombinant S1PR2 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 461.45, ALogP 2.83, HBA 7, HBD 1, PSA 99.4, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C)C(C)(C)C
InChIKey: YAQDQTRKZQGBQQ-KOUJMVCDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using TAMRA-SITSAVLQSGFRKMK-DABCYL-OH fluorogenic peptide as substrate preincubated or 30 mins followed by substrate addition by FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 487.65, ALogP 1.58, HBA 5, HBD 3, PSA 131.4, QED 0.52
Compound (SMILES): Fc1ccccc1NCc1coc(/C=C/c2ccc(C(F)(F)F)cc2)n1
InChIKey: VSNMAFGMOIYXIQ-JXMROGBWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 362.33, ALogP 5.62, HBA 3, HBD 1, PSA 38.06, QED 0.6
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1
InChIKey: OEOMRGLCJZQANT-RUZDIDTESA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SPHK2 (unknown origin) using sphingosine-fluorescein as substrate incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.61, ALogP 4.41, HBA 7, HBD 1, PSA 109.98, QED 0.32
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: ZIKBROOIDUARGQ-YXKTVTGNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as a substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluroscence based assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 962.12, ALogP -0.78, HBA 13, HBD 9, PSA 344.69, QED 0.05
Compound (SMILES): CCc1cccc(CC)c1-n1c(-c2ccn(C)n2)nc(=O)c(C(=O)N2CC[C@@H](c3ncc(F)cc3F)C2)c1O
InChIKey: ULJBOAPUPRQLMW-GOSISDBHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production incubated for 60 mins by fluorescence based analysis
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 534.57, ALogP 3.77, HBA 8, HBD 1, PSA 106.14, QED 0.4
Compound (SMILES): COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(NCCCN(C)C)nc2cc1OCc1ccccc1
InChIKey: CLMKFAVBRRFUGX-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 554.74, ALogP 5.66, HBA 8, HBD 2, PSA 74.78, QED 0.21
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)C(C(=O)Nc5ccccc5C(F)(F)F)CC[C@H]4[C@@H]3CC[C@@H]12
InChIKey: YFBLEKKYWFJKBP-WVKPZMKKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of Androgen receptor (unknown origin)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 474.57, ALogP 5.9, HBA 2, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): O=S(=O)(N1CCN(C2COC2)CC1)N(Cc1ccc(-c2nnc(C(F)(F)F)o2)cn1)c1ccc(F)c(Cl)c1
InChIKey: AXBYXNBJLPQOHM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using BML-AK511 as substrate incubated for 60 mins by fluorimetric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 576.96, ALogP 3.21, HBA 8, HBD 0, PSA 104.9, QED 0.4
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ccc2c(-c3cc(OC)cc(OC)c3)c[nH]c2n1
InChIKey: LIKCQNAUAOCQML-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged FGFR4 (unknown origin) expressed in baculovirus infected sf21 insect cells incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.47, ALogP 5.12, HBA 5, HBD 3, PSA 88.27, QED 0.37
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1sc2cnccc2c1C#N
InChIKey: VTGIRHHWTSFRPL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using H2A and 3H-SAM as substrates preincubated for 20 mins followed by substrate addition incubated for 60 mins in presence of MTA by radiometric HotSpot assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 413.47, ALogP 2.93, HBA 8, HBD 2, PSA 126.27, QED 0.47
Compound (SMILES): CC(=O)n1ncc2c1C(C)(C)C1=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)O)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2
InChIKey: FCYCSCDMZGMCLR-BPJZVGOOSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 466.67, ALogP 6.27, HBA 4, HBD 1, PSA 72.19, QED 0.53
Compound (SMILES): CC(=O)N(c1ccc(-c2cnn(C)c2)cc1)C1CCC(Nc2ccc(C#N)cn2)CC1
InChIKey: JNKXYDCPHHUMKG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 414.51, ALogP 4.13, HBA 6, HBD 1, PSA 86.84, QED 0.68
Compound (SMILES): N#Cc1cccc(Cn2cc(COc3ccc(F)cc3C=O)nn2)c1
InChIKey: OTKMQILAOPKDOZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 2 mins by spectrophotometry
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 336.33, ALogP 2.73, HBA 6, HBD 0, PSA 80.8, QED 0.65
Compound (SMILES): O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@H]1CCOC1
InChIKey: LPDJLONKZFUKOX-HZMBPMFUSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 303.12
Compound (SMILES): C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)CN=C(N)O1
InChIKey: YDAIKJSLITWSBP-JOCHJYFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 465.47, ALogP 4.12, HBA 7, HBD 1, PSA 78.54, QED 0.66
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)N(C)CN(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1
InChIKey: MCEWMWAJAOMTBE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length wild-type BTK (unknown origin) measured by HTRF assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 536.56, ALogP 5.26, HBA 8, HBD 2, PSA 91.21, QED 0.36
Compound (SMILES): O=C(Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2)cc1)OC1CC1
InChIKey: WNBYRVPKAWRQRZ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 504.38, ALogP 6.15, HBA 4, HBD 1, PSA 71, QED 0.45
Compound (SMILES): O=c1[nH]cc(CCc2ccc(Cl)cc2)[nH]c1=O
InChIKey: GMLFAOLEDKNTQI-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 250.69, ALogP 1.5, HBA 2, HBD 2, PSA 65.72, QED 0.81
Compound (SMILES): C=CC(=O)Nc1cccc(OC)c1Nc1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OC)c1Cl)c(=O)n2CC
InChIKey: SKWNFPHJLWSLJD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 569.45, ALogP 6.28, HBA 8, HBD 2, PSA 103.71, QED 0.23
Compound (SMILES): Cc1cc2ncccc2cc1Nc1ncc2c(n1)C1(CCOCC1)C(=O)N2C
InChIKey: LHGHMFGBCMNAIY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human native full length DNA-PK by ADP-Glo assay
Measurement: IC50 = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 375.43, ALogP 3.1, HBA 6, HBD 1, PSA 80.24, QED 0.74
Compound (SMILES): C[C@@H]1CN(c2cn3c(n2)-c2ccc(N4CCC[C@H]4C(N)=O)cc2OCC3)C(=O)O1
InChIKey: AYTTVIUQQDMGRU-DOMZBBRYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 397.44, ALogP 1.74, HBA 7, HBD 1, PSA 102.92, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ZVUZLXVQTQRKFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 508.63, ALogP 3.33, HBA 7, HBD 2, PSA 124.15, QED 0.28
Compound (SMILES): C=CCSc1nc2nc(C)cc(Nc3ccc4c(C)cc(=O)oc4c3)n2n1
InChIKey: IUUYLALYOVRWNR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP and 2p-IRS1 peptide as substrates preincubated for 1 hr and followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 379.45, ALogP 3.87, HBA 8, HBD 1, PSA 85.32, QED 0.32
Compound (SMILES): C[C@]1(c2cccc(NC(=O)c3ccccn3)c2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1cccc(NC(=O)c2ccccn2)c1
InChIKey: HDOBFJAGHGMUMY-NBUBIBOFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 563.61, ALogP 4.48, HBA 8, HBD 2, PSA 114.91, QED 0.35
Compound (SMILES): COc1ccc(CNC(=O)C2CN(S(=O)(=O)c3ccc(C#N)cc3)CCN2C(=O)c2cc(O)c(O)c(O)c2)cc1
InChIKey: VVIYWMWWSGIVBB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type recombinant HIV-1 group M subtype B BH10 reverse transcriptase RNase-associated RNase H activity expressed in Escherichia coli XL1 blue using 32P-labeled 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGUAU-3'/5'-ATACTTTAACCATATGTATCC-3' RNA/DNA template-primer as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by phosphorimaging analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.59, ALogP 1.52, HBA 9, HBD 4, PSA 180.5, QED 0.31
Compound (SMILES): O=C(O)CCc1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIKey: DWYWFOHKDTUNTL-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 346.24
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)c1-c1ccc2ccccc2c1
InChIKey: BFFKSTBARQUBOL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 234.5 nM (pChEMBL 6.630000114440918)
Descriptors: MW 463.59, ALogP 5.64, HBA 4, HBD 2, PSA 68.02, QED 0.34
Compound (SMILES): C=CC(=O)N1CC2CC1CN2c1nc(NC)nc(Nc2cc[nH]n2)n1
InChIKey: SPHKBXQHNWCHBR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 16.11 nM (pChEMBL 7.789999961853027)
Descriptors: MW 341.38, ALogP 0.36, HBA 8, HBD 3, PSA 114.96, QED 0.67
Compound (SMILES): O=C(c1ccc(-c2nc(-c3cccs3)no2)nc1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: PUWGKJCGUBIPNY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 529.54, ALogP 4.76, HBA 8, HBD 0, PSA 84.59, QED 0.34
Compound (SMILES): Cc1c(-c2ncnc3[nH]ccc23)nnn1Cc1ccc(Cl)cc1
InChIKey: JTOZXIOBQJXFLG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) by biochemical assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 324.77, ALogP 3.23, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): CC(=O)Nc1cccc(-c2cnc(Nc3ccc(-c4ccsc4)cn3)nc2Nc2cccc(C(F)(F)F)c2)c1
InChIKey: HSKMGPMYKVEFJG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 546.58, ALogP 7.73, HBA 7, HBD 3, PSA 91.83, QED 0.19
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Br)cc2Cl)n(C2CCS(=O)(=O)C2)n1
InChIKey: VWKFOTZXLJZXCE-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 462.75, ALogP 2.98, HBA 6, HBD 1, PSA 90.29, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4cc(C)c(OCCO)c(C)c4)oc23)c1
InChIKey: DIOZHQJSKRSLSM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 574.58, ALogP 6.48, HBA 7, HBD 2, PSA 102.93, QED 0.22
Compound (SMILES): Cc1ccc(OCc2nc(CN(CC(C)C)C(=O)c3ccc(Cl)cc3)cs2)cc1
InChIKey: PPEYMZJIOHNGHB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuchE (unknown origin)
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 428.99, ALogP 5.98, HBA 4, HBD 0, PSA 42.43, QED 0.44
Compound (SMILES): C[C@@H]1COc2cn3ncc4c3nc2N1Cc1ccc(Cl)cc1O[C@@H](C)CNC4=O
InChIKey: NNFHULLZCYEMOL-NEPJUHHUSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin)
Measurement: IC50 = 9.47 nM (pChEMBL 8.020000457763672)
Descriptors: MW 413.87, ALogP 2.68, HBA 7, HBD 1, PSA 80.99, QED 0.61
Compound (SMILES): COc1ccc([C@@]2(CO)NC[C@H](O)[C@H]2O)cc1
InChIKey: ZIJKOKJAWVSURB-QJPTWQEYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase assessed as release of D-glucose using maltose as substrate by colorimetric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 239.27, ALogP -0.79, HBA 5, HBD 4, PSA 81.95, QED 0.56