lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)/C(Cc2ccccc2)=N/O)cc1
InChIKey: DPFBQWMZIHXZPO-XDJHFCHBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 347.4, ALogP 1.02, HBA 5, HBD 3, PSA 121.85, QED 0.41
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CO)C1(F)F
InChIKey: XSXKATMUCWUUFZ-JBBNEOJLSA-N
Target: NS5 (SINGLE PROTEIN), Zika virus
UniProt: A0A143MHK7
Assay: Inhibition of RNA-dependent RNA polymerase in ZIKV SL0612 infected in African green monkey Vero cells assessed as reduction in virus-induced cytopathic effect measured after 96 hrs post-infection by MTS assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 301.25, ALogP -1.07, HBA 8, HBD 4, PSA 130.31, QED 0.56
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(Br)c3)ccc12
InChIKey: STHJGDCGBDTTHP-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Homo sapiens
UniProt: P40879
Assay: Inhibition of SLC26A3-mediated Cl-/ I- exchange in human HEK293 cells measured by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 417.26, ALogP 4.38, HBA 4, HBD 1, PSA 76.74, QED 0.62
Compound (SMILES): Cn1cc(NC(=O)c2cn(Cc3ccc(Cl)cc3)c(=O)c3ccccc23)cn1
InChIKey: VTJCHYFOBHSRGI-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of human (His8)2-tagged fascin (1 to 493 residues) expressed in Escherichia coli BL21(DE3) pLysS assessed as reduction in F-actin bundling preincubated for 30 mins followed by F-actin addition and measured after 45 mins by Coomassie blue staining-based SDS-PAGE analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 392.85, ALogP 3.69, HBA 5, HBD 1, PSA 68.92, QED 0.58
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCCN)cc21
InChIKey: BEIJRLYRMWLTGR-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 414.51, ALogP 3.03, HBA 5, HBD 3, PSA 93.17, QED 0.43
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(C(=O)OC)cc12
InChIKey: JBKOPAJOLXKSND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from recombinant human 5HT7b receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 269.3, ALogP 2.84, HBA 4, HBD 1, PSA 59.91, QED 0.74
Compound (SMILES): COc1ccc(-c2c(-c3ccc(N)cc3)noc2C)cc1
InChIKey: JGMJTLMSWFUHFB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.33, ALogP 3.91, HBA 4, HBD 1, PSA 61.28, QED 0.74
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NC(C)(C)c2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: QYMVVFLAOMPTOF-WMTXJRDZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) Neuraminidase N2 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 527.63, ALogP 2.32, HBA 9, HBD 3, PSA 167.3, QED 0.3
Compound (SMILES): NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)C(F)(F)F)c1
InChIKey: DTZRKUZWZUCVAL-KOUNCHBCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPN from recombinant human delta opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 465.56, ALogP 4.47, HBA 3, HBD 1, PSA 66.64, QED 0.65
Compound (SMILES): O=C1COc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1c1ccc(F)cc1
InChIKey: HDSMUPUIAQXKLB-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 527.94, ALogP 5.54, HBA 5, HBD 1, PSA 88.6, QED 0.34
Compound (SMILES): N#Cc1ccnc(-c2ccc(N3CCO[C@H]4CN(C#N)C[C@H]43)nc2)c1
InChIKey: QZIQWVCJKAINRT-SJORKVTESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 332.37, ALogP 1.39, HBA 7, HBD 0, PSA 89.07, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IKZQUGCXKOIVLF-CZZKCPPWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 739.92, ALogP 3.98, HBA 8, HBD 6, PSA 186.2, QED 0.11
Compound (SMILES): COc1cc2ncnc(-n3ncc4cc(NC(=O)Nc5ccc(C)c(Cl)c5)ccc43)c2cc1OC
InChIKey: VUSKLLROUKCZTA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using poly(Glu:Tyr)(4:1) and ATP as substrate by incubated for 1 hr by spectrophotometric based ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 488.94, ALogP 5.59, HBA 7, HBD 2, PSA 103.19, QED 0.33
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C3CCc4c(B(O)O)cccc43)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: AJDOHLSGOKTGAK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b wild-type NS5B RNA dependent RNA polymerase infected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 562.43
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc(C#N)cs3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: XZBOLNHKGZOWEI-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 435.51, ALogP 2.1, HBA 8, HBD 1, PSA 120.56, QED 0.67
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CCOCC1
InChIKey: GESQMVSOZXARLD-LLVKDONJSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B catalytic domain (10 to 487 residues) (unknown origin) using 3H-cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.42, ALogP 0.89, HBA 7, HBD 2, PSA 105.14, QED 0.84
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C[C@@H]2CCCC3CCCCC32)C(=O)[C@@]2(C)CO2)cc1
InChIKey: IJXUVRJYZJRYCL-JBHDBRJSSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 640.82, ALogP 2.4, HBA 8, HBD 3, PSA 138.6, QED 0.26
Compound (SMILES): Cc1cc(-c2nc(C)c3c(C)nc4scnc4n23)ccn1
InChIKey: LXBIRDIHQJGZAB-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human GST-tagged PDE3A (484 to end residues) using cAMP as substrate measured after 60 mins
Measurement: IC50 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 295.37, ALogP 3.33, HBA 6, HBD 0, PSA 55.97, QED 0.54
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)C3(CC3)CNC4=O)c2)cc1
InChIKey: LRPBVOMKJWCSQC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 474.59, ALogP 3.56, HBA 5, HBD 2, PSA 105.39, QED 0.59
Compound (SMILES): Nc1ncc(N2CCN(c3cccc(Cl)c3)CC2)c(N)n1
InChIKey: VTPXGEYQTXQPDX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 304.79, ALogP 1.62, HBA 6, HBD 2, PSA 84.3, QED 0.88
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)c(C)c1
InChIKey: MWRLQEZPMWQSMV-UHFFFAOYSA-N
Target: 7-dehydrocholesterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBM7
Assay: Inhibition of DHCR7 (unknown origin)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.56, ALogP 3.5, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)[C@@H](C)OC)C(C)C
InChIKey: DCYNUSJJYCIKCX-ZLNBOQQZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 962.51, ALogP -2.27, HBA 13, HBD 13, PSA 364.28, QED 0.03
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCCNC(=O)/C=C/c2ccc(OC)c(O)c2)cc1O
InChIKey: FRQUBKFPIPDLSW-JMQWPVDRSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase in mouse B16-F1 cells
Measurement: IC50 = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 426.47, ALogP 2.46, HBA 6, HBD 4, PSA 117.12, QED 0.34
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CSC[C@H]2C(=O)NCCCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: NQLDKGXFJXYXAS-HWKKFYSMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In Vitro V2 Receptor Assay: Agonist activity of compounds on the human V2 receptor (h V2R) was determined in a transcriptional reporter gene assay by transiently transfecting an h V2 receptor expression DNA into HEK-293 (human embryonic kidney 293 cell line) cells in concert with a reporter DNA containing intracellular calcium responsive promoter elements regulating expression of firefly luciferase. See Boss, V., Talpade, D. J., Murphy, T. J. J. Biol. Chem. 1996, May 3; 271(18), 10429-10432 for further guidance on this assay. Cells were exposed to serial dilutions of compounds diluted 10-fold per dose for 5 h, followed by lysis of cells, determination of luciferase activity, and determination of compound efficacies and EC50 values through non-linear regression. Desmopressin (dDAVP) was used as an internal control in each experiment.
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 964.64, ALogP -0.05, HBA 12, HBD 10, PSA 299.9, QED 0.07
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1cccc(C(=O)NCCc3nc4ccccc4[nH]3)c1)C2=O
InChIKey: YUGPMHBCTWCTLL-STZFKDTASA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 452.47, ALogP 3.25, HBA 5, HBD 3, PSA 127.17, QED 0.39
Compound (SMILES): CCc1cc(F)c2nc(N3CCC(N[C@@H]4CCCOC4)CC3)c(-c3nc(C)no3)c(C)c2c1
InChIKey: MLAUBNUNAKNFHB-LJQANCHMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: OPR Mu Antagonist Assay: The purpose of this assay is to confirm the potency and selectivity of compounds synthesized to be OPRK1 Antagonists. This assay monitors the OPRMu1 activation, in membrane recruitment of β-arrestin. The assay monitors GPCR-β-arrestin proximity using low affinity fragment complementation of beta-galactosidase (beta-gal). It employs U20S cells which express OPRMu1 fused to the complementary beta-gal fragment (enzyme acceptor). As designed, compounds that act as antagonists will prevent receptor activation resulting in reduce well luminescence. Compounds were tested in triplicate using a 10-point, 1:3 dilution series starting at a nominal concentration of 10 micromolar.The Discover X OPRMu1-U20S cell line was routinely cultured in T175 flasks at 37° C., 5% CO2 and 95% relative humidity (RH). The growth media consisted of DMEM/F12 1:1 Media supplemented with 10% v/v heat inactivated fetal bovine serum, 25 mM HEPES, Non-essential amino acids, 1 mM Sodium Pyruvate, 1× antibiotic mix (penicillin streptomycin) plus 500 ug/mL Geneticin and 300 ug/mL Hygromycin (selection antibiotics).On Day 1 of the assay, 5000 cells in 20 ul of assay buffer (Discover X's Cell Plating Reagent 5) were seeded into each well of a 384 Corning 3570 standard white plate, and incubated 16-24 hours at 37° C., 5% CO2 and 95% (RH). On Day 2, 100 nl of test compound in DMSO was added to the appropriate wells, 100 nl of DMSO added to control wells and plates were incubated for 30 min at 37° C., 5% CO2 and 95% (RH). Next 100 nl of DAMGO OPRMu1 or DMSO in assay media (EC80 Challenge consists of 100 nl of 50 uM DAMGO, final assay concentration=250 nM, 100% Response wells receive 100 nl 200 uM DAMGO). After incubation for 3 hours at 37° C., 5% CO2 and 95% (RH), 10 ul of Path Hunter Detection Mix is added to each well, plate placed on a plate rotator/mixer for 10 minutes and then incubated at room temperature, in the dark for 1 hour. Well luminescence was measured on Perkin Elmer's Envision.The Percent Inhibition was calculated from the median ratio as follows:% ⁢ ⁢ Inhibition = 100 - ( 100 ⁢ ( Compound ⁢ ⁢ Well - 0 ⁢ % ⁢ ⁢ Response ⁢ ⁢ Well EC ⁢ ⁢ 80 ⁢ ⁢ Control ⁢ ⁢ Well - 0 ⁢ % ⁢ ⁢ Response ⁢ ⁢ Well ) )where:    COMPOUND WELL is defined as the well containing test compound;    EC80 CONTROL WELL is defined as wells containing DAMGO challenge (250 nM final)=0% inhibition; and    0% RESPONSE WELL is defined as wells containing DMSO=100% inhibition.    IC50 is defined as the concentration of compound required to achieve 50% inhibition.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 453.56, ALogP 4.34, HBA 7, HBD 1, PSA 76.31, QED 0.62
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)c(-c5c(Cl)cccc5Cl)cn(-c5ccccc5)c4n3)cc2)CC1
InChIKey: SFDJTZZKIFNVEL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of WEE1 in human NCI-H1299 cells assessed as reduction in Cdc2 phosphorylation at Tyr15 residue measured after 6 hrs by ELISA
Measurement: EC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 557.49, ALogP 6.25, HBA 7, HBD 1, PSA 66.29, QED 0.28
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(NS(C)(=O)=O)c2)c1
InChIKey: OMBBXCDTSGWLCU-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 504.61, ALogP 2.57, HBA 6, HBD 4, PSA 144.91, QED 0.1
Compound (SMILES): O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(N3CC4(COC4)C3)cc21
InChIKey: PRUJNFMDYCFTPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of V5 tagged human ASK1 expressed in HEK-293T cells assessed as reduction in T838 autophosphorylation incubated for 1 hr
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 432.48, ALogP 2.6, HBA 8, HBD 1, PSA 94.4, QED 0.63
Compound (SMILES): Nc1c(C(=O)Nc2ccc(C(=O)NC3CC3)s2)cnn1-c1ccccc1
InChIKey: KOKSNHGTFSNKEL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.43, ALogP 2.66, HBA 6, HBD 3, PSA 102.04, QED 0.65
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCNC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: NAFKKKRRQQLUKR-JMQWPVDRSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase in mouse B16-F1 cells
Measurement: IC50 = 65200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 426.47, ALogP 2.46, HBA 6, HBD 4, PSA 117.12, QED 0.34
Compound (SMILES): Clc1ccc(Cn2ccc3c(N4CCC(N5CCCCC5)CC4)ncnc32)cc1
InChIKey: JYOUOVVRHOQQJC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cell membranes by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.96, ALogP 4.59, HBA 5, HBD 0, PSA 37.19, QED 0.63
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ccccn1)Cc1ccccc1)OCc1ccccc1
InChIKey: JSIMZLXUNMBVPN-OSEFVOAZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured up to 40 mins by fluorescence assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 505.62, ALogP 5.36, HBA 4, HBD 2, PSA 80.32, QED 0.29
Compound (SMILES): COc1ccc(-c2nc(NC3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)sc2-c2ccc(OC)cc2)cc1
InChIKey: ARLFGJNFOMNXIQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 553.65, ALogP 7.59, HBA 6, HBD 1, PSA 46.62, QED 0.24
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(C)c2)c([C@H]2C[C@@H](O)C2)cn1
InChIKey: WDQHHGIWBRALLU-TXEJJXNPSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ and 4% HSA by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 328.37, ALogP 2.57, HBA 5, HBD 3, PSA 96.37, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: JQENMIHVVBTWDQ-ZRFHBHASSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 3838.29
Compound (SMILES): CCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
InChIKey: SYBIETZSDORFFL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 555.73, ALogP 4.7, HBA 7, HBD 2, PSA 99.15, QED 0.33
Compound (SMILES): O=C(c1nn(-c2ccccc2)c2c1CC(NCCc1ccc3c(c1)OCO3)CC2)N1CCCCC1
InChIKey: HHIOBJOYKBVZHL-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma2 receptor (unknown origin) after 120 mins in presence of sigma1 antagonist (+)-SKF10047 by microbeta scintillation counting method
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 472.59, ALogP 3.92, HBA 6, HBD 1, PSA 68.62, QED 0.59
Compound (SMILES): c1ccc(-c2noc(CSc3nnc(-c4ccncc4)o3)n2)cc1
InChIKey: HNTUWEZDVRVSFY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 337.36, ALogP 3.47, HBA 8, HBD 0, PSA 90.73, QED 0.51
Compound (SMILES): Cc1cc2nc(-n3ncc(C(=O)N4CCC(C(F)(F)F)CC4)c3C)[nH]c(=O)c2s1
InChIKey: VLFGCZALTORUTC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.44, ALogP 3.2, HBA 6, HBD 1, PSA 83.88, QED 0.68
Compound (SMILES): CN1CCN(Cc2ccc3nc4n(c(=O)c3c2)-c2ccccc2C4=O)CC1
InChIKey: SWZUEZDIXYKAGY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of C-terminal His6-tagged human IDO2 (14 to 420 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in conversion of L-tryptophan to N-formyl kynurenine using L-tryptophan as substrate after 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 46860 nM (pChEMBL 4.329999923706055)
Descriptors: MW 360.42, ALogP 1.68, HBA 6, HBD 0, PSA 58.44, QED 0.54
Compound (SMILES): O=c1cc(-c2cc(Cl)cc(Cl)c2)oc2c1ccc1ccccc12
InChIKey: MUXNCWKFJVXJGD-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 15 mins by fluorometry
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 341.19, ALogP 5.92, HBA 2, HBD 0, PSA 30.21, QED 0.4
Compound (SMILES): COc1cc(N(CC2CC2)c2cc(Cl)c(F)cc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIKey: DYCFLMITMCVXQM-STQMWFEESA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S in zymosan-stimulated human PBMC assessed as inhibition of LTC4 production preincubated for 45 mins followed by zymosan stimulation and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 436.84, ALogP 4.47, HBA 5, HBD 1, PSA 79.73, QED 0.49
Compound (SMILES): CCN1CCN(c2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)C3)CC1
InChIKey: SISRHQZVDUZECY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human recombinant histamine H3 receptor expressed in CHO-K1 cells incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 371.51, ALogP 2.53, HBA 4, HBD 0, PSA 43.86, QED 0.83
Compound (SMILES): Nc1ccc2oc(NC3CCN(Cc4ccccc4)CC3)nc2c1
InChIKey: XTJDENGCGQYVRU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 2272 nM (pChEMBL 5.639999866485596)
Descriptors: MW 322.41, ALogP 3.49, HBA 5, HBD 2, PSA 67.32, QED 0.72
Compound (SMILES): CN(C(=O)c1ccccc1)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1
InChIKey: AWHHAWOXEAPMLQ-OIFRRMEBSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease preincubated with protein for 15 mins followed by Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)-Tyr substrate addition and measured by continuous fluorometric analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 658.8, ALogP 1.93, HBA 7, HBD 7, PSA 218.75, QED 0.06
Compound (SMILES): COc1ccc(CCN(C(=O)OC2C[C@H]3CC[C@H](C2)N3C)c2ccccc2)cc1
InChIKey: WMGWWIZDKKAUOR-NHCUHLMSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 394.52, ALogP 4.51, HBA 4, HBD 0, PSA 42.01, QED 0.72
Compound (SMILES): O=C(c1ccnc(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: UXTWQFFKOZIIBD-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 455.54, ALogP 4.55, HBA 5, HBD 2, PSA 94.74, QED 0.42
Compound (SMILES): Nc1nc(-c2ccc(Cl)cc2)cc(-c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)n1
InChIKey: NIPFGFUNZKNMAE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 530.03, ALogP 7.48, HBA 6, HBD 1, PSA 78.85, QED 0.23
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccco2)C2=C(CCCC2=O)N1
InChIKey: QKYAQYDPAPUYOC-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 362.43, ALogP 4.19, HBA 4, HBD 2, PSA 71.34, QED 0.86
Compound (SMILES): CCn1cnc2c(-c3ccc(F)c(-c4cc5c(cc4OC)C(=O)N(C)C5)c3)cnnc21
InChIKey: XPSAGIQSESMIJK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-flumazenil from human GABAA alpha3beta3gamma2 receptor expressed in HEK293 cell membranes measured after 2 hrs by liquid scintillation counting method
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 417.44, ALogP 3.91, HBA 6, HBD 0, PSA 73.14, QED 0.5
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC1=O
InChIKey: ZTIBFUYELMIERX-DGYQUFSYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1006.17
Compound (SMILES): CCc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)cc1
InChIKey: QRUDZSUVRFKFHU-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 2027.5 nM (pChEMBL 5.690000057220459)
Descriptors: MW 452.57, ALogP 4.35, HBA 8, HBD 2, PSA 101.28, QED 0.33
Compound (SMILES): O=C1NC(c2ccsc2)(c2cccc(NC3CCOCC3)c2)CC(O)=C1Sc1ccccc1Cl
InChIKey: MCIKPYLYFMLPMQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 513.08, ALogP 6.32, HBA 6, HBD 3, PSA 70.59, QED 0.36
Compound (SMILES): CCCc1cc(C(=O)OC)c(NC(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIKey: HLKDZYINEJZWIB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 1339.29 nM (pChEMBL 5.869999885559082)
Descriptors: MW 361.51, ALogP 4.64, HBA 4, HBD 1, PSA 55.4, QED 0.78
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnc(C)s1)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: LMXBCHXXOUDFDR-KVISLYRKSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown origin) by cell based ABPP assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 593.77, ALogP 1.47, HBA 9, HBD 4, PSA 169.58, QED 0.24
Compound (SMILES): C=CCc1ccccc1OCC(O)CNCCOCCOCCOCCOCCNC(=O)CS(=O)(=O)O
InChIKey: QKBNVHOVHIVAOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-OH-DPAT from human recombinant 5-HT1A receptor measured after 60 mins by scintillation counter method
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 548.66, ALogP -0.19, HBA 10, HBD 4, PSA 161.88, QED 0.08
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cccnc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: SLWGAMHEUFJZOW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant expressed in baculovirus expression system by fluorescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 500.61, ALogP 3.9, HBA 9, HBD 2, PSA 100.44, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCC(=O)Nc3ccccc3N)n2)c1
InChIKey: DIFQOQWBAQGDGD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using (FAM)-labeled acetylated peptide as substrate measured after 17 hrs by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 523.66, ALogP 6.27, HBA 7, HBD 4, PSA 135.44, QED 0.18
Compound (SMILES): CO[C@@H]1O[C@H](CNCCCCCCCn2c(-c3ccccc3)nc(-c3ccccc3)c2-c2ccccc2)[C@H]2OC(C)(C)O[C@@H]12
InChIKey: WONWFSXISBJICE-UTBREEANSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in Swiss mouse serum using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 595.78, ALogP 7.32, HBA 7, HBD 1, PSA 66.77, QED 0.15
Compound (SMILES): CCOc1cc2c(N[C@H](C)c3ccccc3)nc(C)nc2cn1
InChIKey: QNSLJMIHABCZLJ-GFCCVEGCSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 10 mins in presence of EDA-GTP-Dy647P1 by HTRF assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.39, ALogP 3.91, HBA 5, HBD 1, PSA 59.93, QED 0.77
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[C@H]1CC[C@@H](C2CCCCC2)CC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: PLWFGVRFZQSLKE-QVMCWBLBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of immunoproteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 684.88, ALogP 5.76, HBA 6, HBD 3, PSA 165.66, QED 0.09
Compound (SMILES): Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)c(F)c2)n2nc(C(C)(F)F)nc2n1
InChIKey: NLEHXOQPQQDQBB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli using L-dihydroorotate as substrate
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 433.33, ALogP 6.08, HBA 5, HBD 1, PSA 55.11, QED 0.51
Compound (SMILES): Nc1ncnc2c1c(SCc1ccc(C(F)(F)F)cc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: OMPKLIZZPBEVTO-CNEMSGBDSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 536.51, ALogP 0.56, HBA 12, HBD 4, PSA 188.7, QED 0.31
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: USRSUENXGCNYPN-BKKYOMMVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 969.12, ALogP -3.69, HBA 13, HBD 16, PSA 416.95, QED 0.02
Compound (SMILES): Cc1c(C(=O)N2CC[C@@H]3CN(C(=O)OC(C)(C)C)[C@@H]3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: FDUCVYURCMBBOF-RHSMWYFYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 453.5, ALogP 1.6, HBA 8, HBD 1, PSA 117.83, QED 0.63
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(N)=O
InChIKey: YNAYFRXTOMOISJ-QFMAMWGTSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human natural killer cells assessed as reduction in IL23/IL18-induced IFNgamma production incubated for 20 to 24 hrs by ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1695.01
Compound (SMILES): CC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)C[C@@H]1C
InChIKey: QTCFKQLUDHRFHP-ZETCQYMHSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Displacement of Myr-GQQPGKVLGDQRRPSL(K-TAMRA)G-amide from N-terminal-truncated human c-ABL D382N mutant (46 to 534 residues) after 30 mins by fluorescence polarization binding assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 286.16, ALogP 2.9, HBA 3, HBD 1, PSA 44.7, QED 0.86
Compound (SMILES): CCCN(CCC)C(=O)c1cc(Cl)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)c1
InChIKey: MZZICJGCOVKCKO-IOWSJCHKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 594.2, ALogP 5.84, HBA 5, HBD 3, PSA 90.9, QED 0.21
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)OCc3ccccc3)C(C)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: QNGJZIMSLPLXQT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 476.54, ALogP 2.24, HBA 7, HBD 1, PSA 113.42, QED 0.62
Compound (SMILES): Cc1cc(C(=O)NCc2ccccc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: GYJRGHHQZQHRDK-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Drp1 Activity Screen: The GTPase activity of Drp1 was assayed using a colorimetric assay similar to as described previously by Leonard M. et al. Robust colorimetric assays for dynamin's basal and stimulated GTPase activities. Methods Enzymol. 2005, Vol. 404, pp. 490-503. Briefly, for GTPase assays of purified Drp1 inhibitor samples, 0.6 μM Drp1 preincubated with 0.1 mg/mL liposomes (consisting of 80% soybean lipids/20% cardiolipin) and inhibitor was added to 1 mM GTP in a microtiter plate for 20 min at 37° C. in 4 mM MgCl2, 10 mM Hepes (pH 7.0), 100 mM KCl, 1 mM DTT. Reactions were stopped by diluting with 0.5 mM EDTA. Samples were then incubated with malachite green reagent (1 mM malachite green and 50 mM ammonium molybdate in 1 N HCl), and the absorbance at 650 nm was measured. The reaction rates, IC50 values, and max % inhibition were determined using Excel/GraphPad Prism software.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 394.54, ALogP 4.22, HBA 5, HBD 1, PSA 50.16, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(OCCN3CCCCC3)nc(=O)n1CC2
InChIKey: BFMCRDMUZOAUJR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.46, ALogP 2.35, HBA 7, HBD 0, PSA 65.82, QED 0.76
Compound (SMILES): Cc1ccc(C(P(=O)(O)O)S(=O)(=O)CC(=O)N(C)O)cc1
InChIKey: VHPKQQGGKDCFSP-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli
UniProt: W8T2T2
Assay: Inhibition of recombinant Escherichia coli IspC expressed in Escherichia coli M15 using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 337.29, ALogP 0.43, HBA 5, HBD 3, PSA 132.21, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)cc1
InChIKey: IWUIUIVWDUIYLY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.54, ALogP 4.1, HBA 8, HBD 2, PSA 101.28, QED 0.36
Compound (SMILES): Cc1ccc(F)c(Sc2nn([C@H]3C[C@H](O)[C@@H](COS(N)(=O)=O)O3)c3ncnc(N)c23)c1
InChIKey: QCIKGMWESBPKEG-DMDPSCGWSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 470.51, ALogP 0.88, HBA 11, HBD 3, PSA 168.47, QED 0.47
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccc(C(C)(C)C)cc3)cc2)cc1CC(=O)O
InChIKey: ZDNWKSHBSTTYNI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at recombinant human PPARalpha assessed as inhibition of GW7647-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 657.73, ALogP 8.21, HBA 6, HBD 1, PSA 86.35, QED 0.15
Compound (SMILES): COc1ccc(Br)c(Cn2cc(-c3ccc(C)c(C(=O)NCCN4CCOCC4)c3)nn2)c1
InChIKey: GUKCFHRLBFIFHQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 6 mins followed by addition of acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 40780 nM (pChEMBL 4.389999866485596)
Descriptors: MW 514.42, ALogP 3.13, HBA 7, HBD 1, PSA 81.51, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: WHRQKXTURVHUHR-DBIRYDOOSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1583.73
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: XFBKKGFUMFHHHK-VJIACCKLSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2a expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 397.56, ALogP 5.07, HBA 3, HBD 3, PSA 103.7, QED 0.21
Compound (SMILES): COc1ccc2c(c1)N(Cc1ccc(C(=O)NO)cc1)c1ccccc1S2
InChIKey: WIQDMYVWEJAYQM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 378.45, ALogP 4.62, HBA 5, HBD 2, PSA 61.8, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCOCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: UBFNJDRQOVTODZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of Sprague-Dawley rat 5-LOX assessed as calcium ionophore A23187-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition and measured after 30 mins by ELISA
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 442.5, ALogP 1.67, HBA 7, HBD 1, PSA 116.75, QED 0.64
Compound (SMILES): Cl.NCc1ccc(-n2c(-c3cccnc3N)nc3ccc(Cl)nc32)cc1
InChIKey: RWSBGTSJZNBCAC-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of full length unphosphorylated AKT2 (1 to 481 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAEG as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 350.81, ALogP 3.18, HBA 6, HBD 2, PSA 95.64, QED 0.55
Compound (SMILES): c1ccc(-n2cnnn2)c(-c2nc(-c3ccc4[nH]ncc4c3)cs2)c1
InChIKey: BZFCRVUPTVVBLU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) after 1 hr FRET-based Z'-Lyte assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 345.39, ALogP 3.33, HBA 7, HBD 1, PSA 85.17, QED 0.54
Compound (SMILES): Cc1occc1Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: RFNBKMMQDOOGSM-YRWRXJCHSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 460.47, ALogP 0.28, HBA 12, HBD 3, PSA 181.61, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)c2nn(C3CCN(C(=O)CC(C)(C)C#N)CC3)c3ccccc23)ccc1NC(=O)c1cnn2ccccc12
InChIKey: NQWJYXLLLYRYCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of His-tagged/GST-tagged LCK (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 602.7, ALogP 5.6, HBA 8, HBD 2, PSA 137.42, QED 0.25
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: LRTRTHZPODDVLH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta plate reader method
Measurement: Ki = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 481.56, ALogP 6.2, HBA 3, HBD 0, PSA 26.79, QED 0.36
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3F)c3c2CCS(=O)(=O)O3)cc1
InChIKey: ORBAWCWPKRGFKA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using varying levels of butyrylthiocholine iodide as substrate by Line weaver Burk reciprocal plot analysis
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 374.39, ALogP 2.95, HBA 6, HBD 0, PSA 70.42, QED 0.66