lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCC=C(c2c([C@H](C)n3nc(-c4cncc(O)c4)c4c(N)ncnc43)oc(=O)c3ccccc23)C1
InChIKey: FYJIRWCFWQNUDB-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 0.2344 nM (pChEMBL 9.630000114440918)
Descriptors: MW 640.68, ALogP 3.97, HBA 13, HBD 2, PSA 196.36, QED 0.27
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1cccc(F)c1
InChIKey: PHQJDWZJNVYFCZ-LLVKDONJSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 434.45, ALogP 2.7, HBA 8, HBD 2, PSA 128.1, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2)cc1
InChIKey: RQUHHFHUFQKOIK-GOSISDBHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 485.49, ALogP 2.71, HBA 6, HBD 3, PSA 139.03, QED 0.49
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C(=O)CNc5ccc(S(=O)(=O)NC(=O)c6ccc(N7CCN(CC8=C(c9ccc(Cl)cc9)CC(C)(C)CC8)CC7)cc6Oc6cnc7[nH]ccc7c6)cc5[N+](=O)[O-])CC4)CC3)c(OC)c2)nc1NC1CCOCC1
InChIKey: CADBFZORWBKQDS-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) assessed as dissociation constant incubated for 1 hr by KINOMEscan assay
Measurement: Kd = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 1349.03
Compound (SMILES): COc1ccc2c(Cc3ccc(CP(=O)(O)O)cc3)ccnc2n1
InChIKey: XGMTXTLJCKVGJT-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 344.31, ALogP 2.91, HBA 4, HBD 2, PSA 92.54, QED 0.69
Compound (SMILES): CC(C)CNCc1cc(Cl)c2c(c1)C(=O)N(c1cccc([C@H](c3nncn3C)[C@H]3C[C@@H](F)C3)c1)C2
InChIKey: KZIFCJNANCTMDE-DFIYOIEZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotin-tagged Cbl-B (unknown origin) pre-incubated with compound for 60 min followed by Lck addition and measured after 90 mins in presence of ATP by TR-FRET based assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 496.03, ALogP 5.25, HBA 5, HBD 1, PSA 63.05, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(Cc2nsc(NC(=O)C3=Cc4cc(Cl)ccc4OC=C3)n2)CC1
InChIKey: GLFAMZWUJHXAQY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells expressing ARR2PB-eGFP incubated for 3 days by fluorescence based assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 504.01, ALogP 4.17, HBA 8, HBD 1, PSA 96.89, QED 0.67
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cccc5ncccc45)cn2)C3)cn1
InChIKey: IFYWWUJEQLGUEM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 198.3 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.52, ALogP 4.16, HBA 6, HBD 0, PSA 54.38, QED 0.48
Compound (SMILES): CCn1cc(-n2nc(C(=O)Nc3ccccc3C(=O)O)c3c2C(=O)N(CC2CC2)CC3)cn1
InChIKey: CBXDULSPOHMYMP-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 359.1 nM (pChEMBL 6.449999809265137)
Descriptors: MW 448.48, ALogP 2.45, HBA 7, HBD 2, PSA 122.35, QED 0.57
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc3nc(CC(=O)Nc4ncc(C(C)C)s4)cn3n2)cc1F
InChIKey: HILDEOKNDKWKEZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using GSRTPMY-NH2 as substrate in presence of ATP by ADP-glo assay
Measurement: IC50 = 181.3 nM (pChEMBL 6.739999771118164)
Descriptors: MW 464.53, ALogP 4.42, HBA 7, HBD 2, PSA 101.28, QED 0.39
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cc1C(=O)Oc1ccc(C(F)(F)F)cc1
InChIKey: JMNIQVZAPAHUNB-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 622.6, ALogP 4.77, HBA 10, HBD 1, PSA 128.66, QED 0.23
Compound (SMILES): COc1cc([C@H]2c3cc4c(cc3[C@H](n3cc(CO[C@H]5CC[C@]6(C)[C@H]7CC=C8[C@@H]9CC(C)(C)CC[C@]9(C(=O)O)CC[C@@]8(C)[C@]7(C)CC[C@H]6C5(C)C)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIKey: DHNLCFLKMBHZCU-JGMMWPDYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of NTCP (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 934.18, ALogP 10.33, HBA 12, HBD 1, PSA 149.69, QED 0.16
Compound (SMILES): COc1cn(Cc2cccc(-c3ccc(O)cc3)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: ROOXZTKMTWXOHT-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 485.93, ALogP 4.57, HBA 8, HBD 1, PSA 95.06, QED 0.38
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1ccc2c(c1)NC(=O)CO2
InChIKey: RMBVHLCFYXLHGP-STWLZBDKSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 478.59, ALogP 3.1, HBA 5, HBD 4, PSA 108.56, QED 0.47
Compound (SMILES): O=C(Nc1ccc(-n2ccnc2)cc1)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: UENXDQPHRHGNCL-INIZCTEOSA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 357.39, ALogP 2.44, HBA 5, HBD 2, PSA 101.29, QED 0.68
Compound (SMILES): Oc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCOC[C@H]2O)c2c1CCC2
InChIKey: QGNURDXDSKRTOP-GDBMZVCRSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-1beta secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 395.38, ALogP 2.92, HBA 6, HBD 3, PSA 87.5, QED 0.74
Compound (SMILES): CN1Cn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c([O-])c2C(=O)N1C.[Na+]
InChIKey: PDPICCBFLRTDHA-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 378.34, ALogP 0.65, HBA 6, HBD 2, PSA 94.88, QED 0.82
Compound (SMILES): CCN(Cc1cc(F)ccc1F)c1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIKey: QFTOSYVAGDIBKJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 383.32, ALogP 5.12, HBA 3, HBD 0, PSA 33.45, QED 0.46
Compound (SMILES): C=CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccccc1
InChIKey: ULQYLTNAODVGSY-DWLLYVLZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.54, ALogP 3.71, HBA 3, HBD 2, PSA 75.27, QED 0.55
Compound (SMILES): CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3cccn23)C1
InChIKey: YZEONVUVDPZKKN-CYBMUJFWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-1beta secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 391.4, ALogP 3.63, HBA 6, HBD 2, PSA 65.69, QED 0.71
Compound (SMILES): CCSc1cc(C(=O)O)ccc1NS(=O)(=O)c1cc(Cl)ccc1C
InChIKey: GLUVJEAOAPZBJM-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.89, ALogP 4.26, HBA 4, HBD 2, PSA 83.47, QED 0.73
Compound (SMILES): O=C(Nc1ccc(N2CCC(F)(F)CC2)cc1)Nc1c[nH]c2ccc(Cl)cc12
InChIKey: HORCSVJUDTYXHX-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 266.2 nM (pChEMBL 6.579999923706055)
Descriptors: MW 404.85, ALogP 5.7, HBA 2, HBD 3, PSA 60.16, QED 0.52
Compound (SMILES): Clc1cccc(Nc2ncnc3cc(-c4ccc(N5CCOCC5)nc4)ccc23)c1
InChIKey: KMFMKYIAPOWADZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 417.9, ALogP 4.93, HBA 6, HBD 1, PSA 63.17, QED 0.51
Compound (SMILES): C[C@@H]1Cc2nc(NCc3ccc(C(F)(F)F)cc3)[nH]c(=O)c2CN1Cc1cccc(Br)c1
InChIKey: WLMDNJZUUNNWEX-CQSZACIVSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP extracted from Escherichia coli using Ac-WLA-AMC as substrate assessed as fluorescence signal measured after 10 mins incubation
Measurement: EC50 = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 507.35, ALogP 5.11, HBA 4, HBD 2, PSA 61.02, QED 0.5
Compound (SMILES): O=C(COc1ccccc1P(=O)(O)O)NCCc1cccc(F)c1
InChIKey: YNCMFFBWEAUMRT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to PDK1 (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 353.29, ALogP 1.37, HBA 3, HBD 3, PSA 95.86, QED 0.65
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F
InChIKey: QZQAZJSOARDRRY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type His-tagged KIT (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 489.46, ALogP 4.83, HBA 5, HBD 2, PSA 88.39, QED 0.32
Compound (SMILES): CCCCCCOc1ccc(C(SCC(=O)N(C)O)P(=O)(O)O)cc1
InChIKey: MYKXVMXVVQHLFD-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of recombinant Mycobacterium tuberculosis DXR extracted from Escherichia coli M15 using DXP as substrate by NADPH consumption based photometric assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 391.43, ALogP 3.4, HBA 5, HBD 3, PSA 107.3, QED 0.23
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3cnco3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: TYZVMHFDXSYFMT-QFIPXVFZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 477.57, ALogP 2.76, HBA 8, HBD 3, PSA 112.75, QED 0.41
Compound (SMILES): COc1cc(N)ccc1N1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIKey: SORXNRYBNDGOIX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin)
Measurement: IC50 = 510.5 nM (pChEMBL 6.289999961853027)
Descriptors: MW 390.53, ALogP 2.8, HBA 6, HBD 1, PSA 71.27, QED 0.8
Compound (SMILES): O=C(O)c1ccnc(C(=O)NS(=O)(=O)c2cccc(-c3ccccc3)c2)c1
InChIKey: NEFJOKHASYFFOK-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured after 6 hrs by fluorescence polarization assay
Measurement: IC50 = 15040 nM (pChEMBL 4.820000171661377)
Descriptors: MW 382.4, ALogP 2.57, HBA 5, HBD 2, PSA 113.43, QED 0.7
Compound (SMILES): CP(C)(=O)c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CCC(N4C6COCC4C6)CC5)cc23)cc1
InChIKey: ODJHYQPNXPRMPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding affinity to AXL (unknown origin) expressed in HEK293 cells transfected with Nano-Luc fusion vector assessed as dissociation constant by measuring decrease in BRET signal preincubated for 1 hr followed by K-5 NanoBRET tracer addition incubated for 2 hrs
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 512.59, ALogP 5.26, HBA 5, HBD 1, PSA 71.11, QED 0.3
Compound (SMILES): CCc1cc2c(c(O)c1-c1nnc(N[C@@H]3CCCN(CC)C3)c(=O)n1C)CCO2.O=CO
InChIKey: LOHOBOKHXDNPGC-PFEQFJNWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as inhibition of nigericin-induced pyroptosis preincubated for 3 hrs followed by nigericin addition and measured after 1 hrs by resazurin based plate reader analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 399.5, ALogP 1.94, HBA 8, HBD 2, PSA 92.51, QED 0.79
Compound (SMILES): CNC(=O)c1cccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)n1
InChIKey: AROFJQMNYKXITK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 20550 nM (pChEMBL 4.690000057220459)
Descriptors: MW 386.42, ALogP 3.42, HBA 5, HBD 3, PSA 100.94, QED 0.5
Compound (SMILES): CCOC(=O)N1CCC(NC(=S)Nc2cccc(Cl)c2)CC1
InChIKey: GJLWWKWBGYMDQW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 341.86, ALogP 3.25, HBA 3, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOCCNC(=O)CCCCC[N+]2=C(/C=C/C=C/C=C3/N(C)c4ccccc4C3(C)C)C(C)(C)c3ccccc32)C1c1ccccc1OS(=O)(=O)F
InChIKey: WXJQJHGUSUASLA-UHFFFAOYSA-O
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Antagonist activity at Cav1.2 (unknown origin) stably expressed in HEK293 cells assessed as inhibition of LTCC current by Whole cell patch clamp assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 938.15, ALogP 8.42, HBA 11, HBD 2, PSA 152.58, QED 0.04
Compound (SMILES): O=C(CCCCCC(=O)N[C@@H]1C[C@H]1c1ccccc1)NO
InChIKey: RVKXWOMJNUCYIC-UONOGXRCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 0.795 nM (pChEMBL 9.100000381469727)
Descriptors: MW 290.36, ALogP 2.11, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): Nc1ccc(N2CCN(C(=O)c3cccc4ccccc34)CC2)cc1
InChIKey: GOGQYBDOAWWZQS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressing HEK293T cell membrane using 4-NPA as substrate preincubated for 30 mins followed by substrate addition and measured every 1 min for 30 mins by absorption based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 3.38, HBA 3, HBD 1, PSA 49.57, QED 0.73
Compound (SMILES): CO[C@@H](C)c1c(NC(=O)Nc2cncc(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIKey: YSYUJDOTIXTIAZ-QMMMGPOBSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition MALT1 (unknown origin) using Ac-LRSR-AMC as substrate by fluorescence based analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.78, ALogP 4.15, HBA 6, HBD 2, PSA 93.44, QED 0.67
Compound (SMILES): C[C@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WPZOUOYDDLOJLK-BWYYFVQPSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 13460 nM (pChEMBL 4.869999885559082)
Descriptors: MW 409.53, ALogP 4.34, HBA 4, HBD 1, PSA 95.23, QED 0.73
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cc[nH]n5)cc5ncccc45)cn2)C3)cn1
InChIKey: HWMTUHZIKVJRAR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 490.57, ALogP 3.95, HBA 8, HBD 1, PSA 95.95, QED 0.38
Compound (SMILES): O=C1c2ccccc2-c2c1sc1ccc(O)cc21
InChIKey: PFDASDNMVKSVLJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human His-tagged DYRK1A extracted from Escherichia coli assessed as residual activity using gamma-32 ATP and KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 252.29, ALogP 3.82, HBA 3, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(NC(=S)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: SNGONENJTSXPRV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 631.81, ALogP 3.19, HBA 10, HBD 2, PSA 111.22, QED 0.37
Compound (SMILES): CN1C(=O)C(NC(=S)SCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])N=C(c2ccccc2)c2ccccc21
InChIKey: YNBHVIWQAAFTND-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 554.05, ALogP 4.63, HBA 7, HBD 2, PSA 116.94, QED 0.26
Compound (SMILES): Cl.Cl.Cl.NCC(=O)NCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: ZKFFOCMAEGESHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2B (unknown origin) assessed as inhibition constant by receptor binding assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 493.6, ALogP 3.39, HBA 6, HBD 2, PSA 64.84, QED 0.59
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)C2)ccc1OCc1c(C)noc1C
InChIKey: KLNXNEYUNKQTRO-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in HEK-Blue hTLR8 cells assessed as inhibition of TL8-506 induced NF-kappaB activation preincubated with compound for 1 hrs followed by TL8-506 addition and measured after 24 hrs by Quanti-blue reagent based SEAP reporter assay
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 359.43, ALogP 2.31, HBA 6, HBD 1, PSA 76.83, QED 0.85
Compound (SMILES): O=C(N[C@H]1[C@H](OC(=O)c2cc(O)c(O)c(O)c2)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: YZECREGEPRUCCC-QFVDLFBYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C (unknown origin)
Measurement: IC50 = 3418.89 nM (pChEMBL 5.46999979019165)
Descriptors: MW 635.49, ALogP -0.7, HBA 17, HBD 12, PSA 313.46, QED 0.11
Compound (SMILES): CCC(C)C(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)CC2)cc1
InChIKey: SYDDXYVMYFFAHF-FUQDQGBKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 495.71, ALogP 6.41, HBA 3, HBD 3, PSA 79.46, QED 0.41
Compound (SMILES): COc1cc(Cl)c(NS(=O)(=O)c2cc(Cl)ccc2C)cc1C(=O)O
InChIKey: LWUSTZSIAYPIRJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.24, ALogP 3.81, HBA 4, HBD 2, PSA 92.7, QED 0.81
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n([C@H]2C[C@](C)(C(N)=O)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: MQBCMFHOUMQKFT-BRXYURPTSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 594.69, ALogP 3.96, HBA 11, HBD 1, PSA 140.81, QED 0.31
Compound (SMILES): Cc1ccccc1-c1cccc(-c2c(C#N)c(N)nc(N3CCCCC3)c2C#N)c1
InChIKey: CULYJRLJZSNPBV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 393.49, ALogP 5.04, HBA 5, HBD 1, PSA 89.73, QED 0.67
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(O)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: MNUPOEIAPAJILM-FQEVSTJZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.49, ALogP 1.9, HBA 6, HBD 4, PSA 97.72, QED 0.57
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cn2)cc1
InChIKey: BCCPWDDKFGNOHM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 481.34, ALogP 6.87, HBA 5, HBD 1, PSA 85.45, QED 0.31
Compound (SMILES): CCCCCCCCCc1cc(OCC2CCCO2)cc(=O)[nH]1
InChIKey: VVACMTROJZTXTB-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 321.46, ALogP 4.23, HBA 3, HBD 1, PSA 51.32, QED 0.62
Compound (SMILES): CN(C(=O)OC(C)(C)C)C1CCN(c2ccc(C3CCC(=O)NC3=O)cc2)CC1
InChIKey: LOSFUDHSDLQEEP-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of degradation of ePL tagged AIOLOS in human DF15 cells incubated for 4 hrs by luminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 3.04, HBA 5, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): C[C@@H]1CCC[C@H](C)[C@@H]1Nc1c(Nc2ccnc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: SZXOTSWGGMXOQU-PTEHBNRSSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in CCL20-stimulated human CD4+ Th17 T cells assessed as inhibition of calcium influx preincubated for 20 mins followed by CCL20 addition by FLIPR assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 386.45, ALogP 2.07, HBA 7, HBD 3, PSA 111.63, QED 0.67
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2cc(OCc3ccccc3)ccc12
InChIKey: GYTGQPBJLJEUQO-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 423.51, ALogP 3.57, HBA 4, HBD 4, PSA 103.45, QED 0.23
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](Oc2c(O)ccc3cc(-c4ccc(OC(F)F)c(OCC5CC5)c4)oc23)CN1
InChIKey: SXBNIHHUQAPOCJ-SJORKVTESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) extracted from Escherichia coli BL21 cells using 3H-cAMP/3H-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition by liquid scintillation counter
Measurement: IC50 = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 489.47, ALogP 4.48, HBA 8, HBD 2, PSA 99.39, QED 0.42
Compound (SMILES): O=C(NNC(=O)c1ccc(Nc2nccc(-c3ccncc3)n2)cc1)NC1CCCC1
InChIKey: UONFVBXTMHKTTE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at RXRalpha (unknown origin) by Alpha Screen assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 417.47, ALogP 3.17, HBA 6, HBD 4, PSA 120.93, QED 0.47
Compound (SMILES): CC[C@@H](C)[C@@H](Cn1c[n+](Cc2ccccc2)c2ccccc21)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Br-]
InChIKey: YCQSASINRJIFDY-VJTNNGHGSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 283.25 nM (pChEMBL 6.550000190734863)
Descriptors: MW 563.57, ALogP 7.25, HBA 2, HBD 2, PSA 49.94, QED 0.17
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(NC(=O)C4CC5C=CC4C5)CC3)c(OC)c2)nc1NC1CCOCC1
InChIKey: PXRQSBUAXIHESC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) using biotin-tagged TK substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo Kinase Assay
Measurement: IC50 = 3.06 nM (pChEMBL 8.510000228881836)
Descriptors: MW 589.74, ALogP 3.78, HBA 9, HBD 4, PSA 143.73, QED 0.3
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3nc4ccc(F)cc4s3)C[C@@H]2C)c1
InChIKey: PXPPNHBQRUHECR-INIZCTEOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]5IBOM from OX1R (unknown origin) transfected in CHO cells assessed as inhibition constant incubated for 1.5 hrs by automated gamma-counter analysis
Measurement: Ki = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 450.54, ALogP 4.07, HBA 7, HBD 0, PSA 67.15, QED 0.47
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1O[C@@H](CN(CCCNc2ccccn2)CC[C@H](N)C(=O)O)[C@H](O)[C@@H]1O
InChIKey: BVWHRNNLXISVCS-GYGNWSRISA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of C-terminal His-tagged human CARM1 catalytic domain (135 to 479 residues) extracted from Escherichia coli BL21 CodonPlus (DE3)-RIL cells using (H3(3-31)) as substrate by enzymatic assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 501.55, ALogP -0.97, HBA 13, HBD 6, PSA 210.79, QED 0.17
Compound (SMILES): CC#CC(=O)N1CCc2c(ncnc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: GZFWHZRGBUJPRA-CYBMUJFWSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 125.3 nM (pChEMBL 6.900000095367432)
Descriptors: MW 427.9, ALogP 1.53, HBA 8, HBD 1, PSA 96.37, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: RCDWPCIBLXAJEF-PMACEKPBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.36, ALogP 3.52, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): CC(C)(O)c1coc([S@](N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIKey: TUWCTDBOZYWERS-MUUNZHRXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity against NLRP3 in PMA-primed human THP-1 cells assessed as inhibition of gramicidin-induced IL-1beta release measured after 1 hr incubation by HTRF analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 403.5, ALogP 3.42, HBA 4, HBD 3, PSA 117.92, QED 0.73
Compound (SMILES): C[C@H](C(=O)Oc1ccccc1)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VEOWUHDTEUSWJG-ZTNYGJCJSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 485.62, ALogP 5.86, HBA 5, HBD 0, PSA 84.23, QED 0.4
Compound (SMILES): Cc1cc(C(F)(F)F)nc(C)c1S(=O)(=O)N1CC2(CN(Cc3ccn(C)n3)C2)C1
InChIKey: GMXNANJTFWLTNK-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Displacement of [3H]ifenprodil from FLAG-tagged EBP (unknown origin) overexpressing human Expi293F cells measured after 20 mins by Microbeta microplate counter
Measurement: IC50 < 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 429.47, ALogP 1.96, HBA 6, HBD 0, PSA 71.33, QED 0.74
Compound (SMILES): COc1nn(C)cc1Nc1ncc2scc(-c3cccc(NC(=O)[C@@H](C)N4CCN(CCO)CC4)c3)c2n1
InChIKey: KYJDPUMUDHBZEF-QGZVFWFLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human recombinant JAK1 (438 to end residues) extracted from baculovirus infected in Sf9 cells using KKHTDDGYMPMSPGVA as substrate preincubated for 15 min followed by substrate addition and measured after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 536.66, ALogP 2.78, HBA 11, HBD 3, PSA 120.67, QED 0.3
Compound (SMILES): CCCOC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PVPAKINNGJUWFV-KNWRWXGNSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 451.61, ALogP 5.21, HBA 5, HBD 0, PSA 84.23, QED 0.55
Compound (SMILES): N=S(=O)(/C=C/c1c(F)cc(F)cc1F)c1ccccc1F
InChIKey: CZSHMFZTBDBJJT-AATRIKPKSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 4051 nM (pChEMBL 5.389999866485596)
Descriptors: MW 315.29, ALogP 4.32, HBA 2, HBD 1, PSA 40.92, QED 0.84
Compound (SMILES): N#Cc1ccc2c(c1)CN(CCCCNCc1c(OCc3ccc(F)cc3)ccc3ccccc13)CC2
InChIKey: VPSQVIHFQXXFHQ-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild type human KNa1.1 expressed in HEK293T cells by patch-clamp electrophysiology method
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 493.63, ALogP 6.36, HBA 4, HBD 1, PSA 48.29, QED 0.26
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2cccc(C(F)(F)F)c2)c2ccccc21.[Br-]
InChIKey: RVZVWGPVKINJMW-YCBFMBTMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 185.26 nM (pChEMBL 6.730000019073486)
Descriptors: MW 665.58, ALogP 8.47, HBA 2, HBD 2, PSA 49.94, QED 0.13
Compound (SMILES): O=C(c1ccc(-c2csc(Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)n2)cc1)N1CCC[C@H]1CO
InChIKey: UDPURDBOOKLGBY-SANMLTNESA-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 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 628.76, ALogP 3.68, HBA 12, HBD 2, PSA 129.07, QED 0.3
Compound (SMILES): COc1cc2c(cc1OCCN1CCCC1)c(=O)n(CCN(C)C)c1c3cc4c(cc3ccc21)OCO4
InChIKey: WSGKCMJPLFVPRO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as substrate cleavage using 5'-Cy5-GATCTAAAAGACTT-pY-3' DNA substrate measured after 15 mins by gel-based assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 503.6, ALogP 4.08, HBA 8, HBD 0, PSA 65.4, QED 0.34
Compound (SMILES): O=C1CC(=O)N(c2ccc(NC(=O)c3ccccc3I)cc2)c2ccc3ccccc3c2N1
InChIKey: QPPQSKNQEJMRIB-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 547.35, ALogP 5.7, HBA 3, HBD 2, PSA 78.51, QED 0.26
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(N3CCC(NC(=O)OC(C)(C)C)C3)c([N+](=O)[O-])c2)c2ccc(Cl)cc12
InChIKey: TUEYKFMAQDZWDQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 647.11, ALogP 4.31, HBA 11, HBD 2, PSA 170.31, QED 0.16
Compound (SMILES): COc1cccc(CNC(=O)c2cc3cc(-c4cccc5cnccc45)ccc3s2)c1
InChIKey: PLVRODCMGMQFSS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type ROCK2 (1 to 553 residues) expressed in baculovirus-infected Sf21 cells by HTRF KinEASE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.53, ALogP 6.06, HBA 4, HBD 1, PSA 51.22, QED 0.37
Compound (SMILES): C=C(C)c1csc(SCC(=O)Nc2c(-c3cccc(Cl)c3Cl)ccc3c2CCC3)c1
InChIKey: FIEWMRHVNSNNCC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome pathway in human THP-1 cells assessed as LPS-stimulated IL-1beta release pretreated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 30 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.48, ALogP 7.97, HBA 3, HBD 1, PSA 29.1, QED 0.37
Compound (SMILES): Cc1ccccc1CC1OC(=O)c2cc(C3CCNCC3)ccc21
InChIKey: GRNPHPDIGUCBTP-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK1 channel expressed in HEK293 cells at +20 mV to -80 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 321.42, ALogP 3.92, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COc1cc(/C=C/c2cccc(C(N)=O)c2)cc(OC)c1OC
InChIKey: MBMLEXTYBOKCFJ-BQYQJAHWSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 using DCPIP and EPR as substrate measured over 1 min in presence of FAD by spectrophotometric analysis
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 313.35, ALogP 2.98, HBA 4, HBD 1, PSA 70.78, QED 0.83
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCOC(c2ccc3ccccc3c2)C1
InChIKey: KALUPWICINXXAQ-ODZNMXLQSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 713.74, ALogP 6.02, HBA 6, HBD 3, PSA 136.48, QED 0.2
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2cc(Cl)c(F)cc12
InChIKey: JWRVQQMEYTWEHL-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 371.72, ALogP 5.62, HBA 1, HBD 3, PSA 56.92, QED 0.5
Compound (SMILES): CCCCc1ccc(NC(=O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)C=C5C(C)(C)C(=O)C(C#N)=C[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIKey: XEZLJQHKLVPSOO-HXTJATITSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 540.75, ALogP 7.24, HBA 4, HBD 1, PSA 87.03, QED 0.41
Compound (SMILES): Cc1cc(SCc2nnc(-c3ccc(C(F)(F)F)cc3)s2)ccc1OCC(=O)NO
InChIKey: NPHFQWXYSZAYNE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey CV-1 cells using fluorescein-C33 coactivator peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.48, ALogP 4.71, HBA 7, HBD 2, PSA 84.34, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)CNC(=O)C(c2ccccc2Br)N(Cc2ccccc2)C(=O)Cn2cc(CCC(C)C)nn2)cc1
InChIKey: OQXYUARPGSRYTP-UHFFFAOYSA-N
Target: BAG family molecular chaperone regulator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95817
Assay: Binding affinity to full length recombinant human BAG3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 666.64, ALogP 5.26, HBA 7, HBD 1, PSA 114.26, QED 0.21
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: NYISNUTUFGMHJB-NJOAMBNBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1702 nM (pChEMBL 5.769999980926514)
Descriptors: MW 488.51, ALogP 1.88, HBA 9, HBD 3, PSA 177.1, QED 0.32
Compound (SMILES): Cc1cccnc1-c1csc(C(=O)Nc2cc(Cl)cc(NS(C)(=O)=O)c2)c1
InChIKey: VDGNPEFFHQRGOP-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.93, ALogP 4.4, HBA 5, HBD 2, PSA 88.16, QED 0.64
Compound (SMILES): COc1cncc(-c2cn(Cc3ccc(N4CCCC(NCC5CCC5)C4=O)nn3)nn2)c1
InChIKey: KJKKVPAMMHRLND-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.53, ALogP 2.07, HBA 9, HBD 1, PSA 110.95, QED 0.56
Compound (SMILES): COc1cc(-c2ccc3nc(N)oc3c2)cc(OC)c1OC
InChIKey: GSJKZQIEEXNAPX-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 using DCPIP and EPR as substrate measured over 1 min in presence of FAD by spectrophotometric analysis
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 300.31, ALogP 3.1, HBA 6, HBD 1, PSA 79.74, QED 0.8
Compound (SMILES): Cc1c(-c2ccc(N3CCOCC3)cc2)ccc2nc(-c3cccc(CNCCO)c3)[nH]c12
InChIKey: JPVFMWNDFPRPGQ-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of human VISTA assessed as dissociation constant by Surface plasmon resonance (SPR) analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 442.56, ALogP 4.12, HBA 5, HBD 3, PSA 73.41, QED 0.38
Compound (SMILES): NC1COCC12CCN(c1nc3ccc(Sc4cccc(NC(=O)C5=C(O)CN(c6ccccc6)C5=O)c4Cl)nc3s1)CC2
InChIKey: FHEGPLPUOGFWTJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 649.2, ALogP 5.24, HBA 10, HBD 3, PSA 133.91, QED 0.24
Compound (SMILES): O=C(NCc1cccc(F)c1F)c1csc(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: ULYMQPJAAXRYGA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant full-length PDE4D2 (unknown origin) using FAM-cAMP as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader assay
Measurement: IC50 = 24.97 nM (pChEMBL 7.599999904632568)
Descriptors: MW 466.46, ALogP 5.41, HBA 5, HBD 1, PSA 60.45, QED 0.43
Compound (SMILES): Cc1cc(N2C[C@@H]3C[C@H]2CO3)nc(OC(C)C)c1C(=O)NCc1ccc(F)cc1
InChIKey: GMDYVESEOFWPNE-ROUUACIJSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 399.47, ALogP 3.22, HBA 5, HBD 1, PSA 63.69, QED 0.81
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCC(=O)NCCCCCCCCNC(=O)NCCCCNC(=O)NCCCCCCCCNC(=O)CCN3CCC(NC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: GYSUFNLRZREQMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 747.1 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1128.3
Compound (SMILES): Cc1ccc(F)c(-c2cc(Nc3ccnc(N)c3)cnn2)c1
InChIKey: HTJQEMZLNYKTOL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK5 (80 to end residues) expressed in baculovirus infected Sf9 insect cells using ALK5 peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 295.32, ALogP 3.31, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1
InChIKey: SJRCFUIPZBGGAI-HZCBDIJESA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin)
Measurement: Kd = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 497.99, ALogP 5.3, HBA 4, HBD 4, PSA 89.79, QED 0.36
Compound (SMILES): Cc1ccc(Cn2c(CSc3c(C)cc(C)cc3C)c(C(=O)Nc3cnn(C)c3)c3cc(O)c(Br)cc32)cc1
InChIKey: YPQPOELUDYEMMP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG extracted from membrane (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 603.59, ALogP 7.67, HBA 6, HBD 2, PSA 72.08, QED 0.19
Compound (SMILES): C#Cc1cccc(NC(=O)C(=O)Nc2ccccc2NC(=O)[C@H](c2ccccc2)S(=O)(=O)O)c1
InChIKey: VGOFHBXVSZPOCW-NRFANRHFSA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 477.5, ALogP 2.81, HBA 5, HBD 4, PSA 141.67, QED 0.24