lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)NCC(=O)NCCCCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: CKYKYFYVRJRSGO-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 assessed as inhibition constant using Cbz-Glu(gamma-p-nitrophenyl ester)Gly as a substrate by continuous colorimetric assay
Measurement: Ki = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 361.49, ALogP 1.52, HBA 3, HBD 3, PSA 87.3, QED 0.43
Compound (SMILES): CCOCc1ncc(C(=O)NC[C@@H](N)C(=O)O)s1
InChIKey: MACVZDZTHFIKMS-ZCFIWIBFSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 273.31, ALogP -0.18, HBA 6, HBD 3, PSA 114.54, QED 0.63
Compound (SMILES): COC(=O)CCCC(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: MKNIVBKAXOZJKC-XGAFWQRZSA-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 537.54, ALogP 5.38, HBA 6, HBD 3, PSA 114.99, QED 0.35
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(Cl)cc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: AKPNUIHRMDQENS-DHRITJCHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 85.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 486.95, ALogP 2.4, HBA 10, HBD 1, PSA 143.17, QED 0.31
Compound (SMILES): O=C(NO)C1(NCc2ccc(-c3ccc(Cl)cc3F)c(F)c2)CCS(=O)(=O)CC1
InChIKey: GMLLXEISSGJEMC-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 444.89, ALogP 2.83, HBA 5, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): Cc1cncc(-n2c(=O)[nH]/c(=N\c3cc4cn(C)nc4cc3Cl)n(Cc3cc(Cl)c(F)cc3Sc3cccc(F)c3)c2=O)c1
InChIKey: AMBSQFWDOHLDPC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 652.51, ALogP 5.93, HBA 9, HBD 1, PSA 102.86, QED 0.24
Compound (SMILES): O=c1c2c([nH]c3cc(Oc4ccc(OC(F)(F)F)cc4)ccc13)CCCC2
InChIKey: DHSGXOAADKEPIF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells by manual patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.35, ALogP 5.1, HBA 3, HBD 1, PSA 51.32, QED 0.69
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1-c1ccc2c(c1)CC(=S)N2
InChIKey: GEOYKTUITHRFEF-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 307.34, ALogP 4.98, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): [2H]C([2H])([2H])N(CCN1CCc2ccc(OC)cc21)C([2H])([2H])[2H]
InChIKey: GZHSUVIGFIPSHA-WFGJKAKNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-Hydroxy-DPAT from human 5-HT-1A receptor incubated for 90 mins by microbeta2 microplate counter based radioligand binding assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 220.32, ALogP 1.62, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCC2(CCCC(=O)N2c2ccc(F)c(F)c2)CC1
InChIKey: WZBCMNLNJDYGQO-DHZHZOJOSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human LTC4S assessed as conversion of LTA4-Me to LTC4-Me using GSH as substrate preincubated for 15 mins followed by substrate addition and measured after 5 mins by HTRF analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 410.46, ALogP 4.56, HBA 2, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): COc1ncc(C2CCC2)cc1C1(C(=O)NS(=O)(=O)c2cccc3nc(C)ccc23)CCC1
InChIKey: AVWBQLWXOLVLDY-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 465.58, ALogP 4.14, HBA 6, HBD 1, PSA 98.25, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc(S(=O)(=O)N[C@@H]2C[C@H]2c2ccccc2)cc1)NO
InChIKey: QUKRZEBFEQTYJK-VESHTZQJSA-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 = 0.116 nM (pChEMBL 9.9399995803833)
Descriptors: MW 358.42, ALogP 2.04, HBA 4, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): COC(=O)CCNc1ccnc2[nH]c(-c3ccc(C)cc3-c3ccccc3)cc12
InChIKey: CHUZSVTUBXJOLR-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 385.47, ALogP 5.18, HBA 4, HBD 2, PSA 67.01, QED 0.45
Compound (SMILES): CC(C)Oc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1-c1cnn([C@@H]2CCN(C)C2)c1
InChIKey: JQSKKDIBQSNQHY-HXUWFJFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR de119/T790M/C797S mutant (694 to 1022 residues)(unknown origin) using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 549.66, ALogP 3.35, HBA 12, HBD 1, PSA 132.95, QED 0.33
Compound (SMILES): CC[C@H](NC(=O)c1c(C)c(-c2cccc(F)c2)nc2c([N+](=O)[O-])cccc12)c1ccccc1
InChIKey: HWLIEWJEGCLWFD-NRFANRHFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 443.48, ALogP 6.14, HBA 4, HBD 1, PSA 85.13, QED 0.29
Compound (SMILES): CC(C)NC(=O)c1cccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1
InChIKey: QSHWBKICAMZWTF-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 = 6981 nM (pChEMBL 5.159999847412109)
Descriptors: MW 413.48, ALogP 4.81, HBA 4, HBD 3, PSA 88.05, QED 0.44
Compound (SMILES): COc1cccnc1S(=N)(=O)/C=C/c1ccccc1F
InChIKey: JFSCARJKPRTMJV-CSKARUKUSA-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 = 5203 nM (pChEMBL 5.28000020980835)
Descriptors: MW 292.33, ALogP 3.31, HBA 4, HBD 1, PSA 63.04, QED 0.94
Compound (SMILES): Cl.N#Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CN(C(=O)[C@@H]1CCCN1)C2
InChIKey: OPCOTEJIEBSNHF-UQIIZPHYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 393.49, ALogP 4.49, HBA 3, HBD 1, PSA 56.13, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)n3cnc(-c4ccccc4F)n3)cc2)CC1
InChIKey: PAYJUMGKTHMPHC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human COLO 205 cells by Cell based AKR activity assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 521.57, ALogP 3.29, HBA 8, HBD 0, PSA 97.63, QED 0.38
Compound (SMILES): O=C(CCSc1ccc(-c2ccc(F)cc2)cn1)Nc1ccc(F)c(Cl)c1
InChIKey: WEMHCEZSYSJATO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 404.87, ALogP 5.8, HBA 3, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): O=C(Cc1nnn[nH]1)N1CCN(C(=O)OCc2ccccc2)CC1
InChIKey: IYGAUNRLORARTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 330.35, ALogP 0.22, HBA 6, HBD 1, PSA 104.31, QED 0.86
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(OCc3cn(CCCCCCNc4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)cc1
InChIKey: DVXUOFNBDSWKOH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6His/FLAG tagged human recombinant HDAC1 (1 to 482 residues) extracted from sf9 cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 767.82, ALogP 3.25, HBA 12, HBD 5, PSA 205.75, QED 0.06
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(OC(=O)CCCC2CCCCC2)c(OC)c1)C(C)C)C(=O)OCC
InChIKey: ADGAETYHHOSTNU-NDYGOIKZSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue hNOD1 incubated for 18 hrs
Measurement: EC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 687.83, ALogP 4.01, HBA 10, HBD 3, PSA 175.43, QED 0.1
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
InChIKey: KWERGZNMDNKIOH-FRMHIIBISA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant/SOS1 (unknown origin) interaction by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1317.05
Compound (SMILES): S=C1Cc2cc(-c3c(Cl)cccc3Cl)ccc2N1
InChIKey: RZJOYHUEHXQABZ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 294.21, ALogP 4.96, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N1C[C@]3(CC1C#N)C(=O)Nc1ccccc13)C2(C)C
InChIKey: DGUMLLVQDSVGSC-DJYDHGTFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6His-tagged SARS-CoV-2 3CLpro using Dabcyl-KNSTLQSGLRKE-Edans as substrate preincubated for 60 mins followed by substrate addition by FRET assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 559.59, ALogP 2.58, HBA 5, HBD 2, PSA 122.61, QED 0.59
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(-c3ccc(Cl)cc3)nc12)N1CCSCC1
InChIKey: JEAKOGSPCPWYDL-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.86, ALogP 4.18, HBA 5, HBD 0, PSA 50.5, QED 0.65
Compound (SMILES): O=c1[nH]ccc(NC2CCCCC2)c1-c1nc2ccccc2[nH]1
InChIKey: MXRZXEKYLWEGLM-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKalpha (unknown origin)
Measurement: IC50 = 14210 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.39, ALogP 3.66, HBA 3, HBD 3, PSA 73.57, QED 0.69
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3cc4cn[nH]c4cc3F)nn2)cc1F
InChIKey: KFYZIEQDDVUIAZ-UFRBEDTPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (852 residues) incubated for 1 hr by HTRF method
Measurement: IC50 = 6.45 nM (pChEMBL 8.1899995803833)
Descriptors: MW 384.37, ALogP 3.21, HBA 5, HBD 2, PSA 71.42, QED 0.55
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(C5CC5)cc5ncccc45)cn2)C3)cn1
InChIKey: FRZUSHXMWJHJNO-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 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 464.57, ALogP 4.44, HBA 7, HBD 0, PSA 67.27, QED 0.42
Compound (SMILES): COc1cccnc1/C=C/S(=N)(=O)c1ccccn1
InChIKey: UBIYTSAQXZYOTO-JXMROGBWSA-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 = 9178 nM (pChEMBL 5.039999961853027)
Descriptors: MW 275.33, ALogP 2.56, HBA 5, HBD 1, PSA 75.93, QED 0.93
Compound (SMILES): Nc1ccc2cc(C(=O)N(Cc3ccc(Br)cc3)Cc3ccccc3F)ccc2n1
InChIKey: CDVCMTFZXUCHLD-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of human PRMT5/MEP50 using Histone H2A as substrate preincubated for 1 hr in presence of SAM/MTA followed by substrate addition and measured after 20 hrs by MTase Glo reagent based analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 464.34, ALogP 5.56, HBA 3, HBD 1, PSA 59.22, QED 0.42
Compound (SMILES): O=C(CSc1nc(-c2cccs2)c(-c2cccs2)[nH]1)NC1CCS(=O)(=O)C1
InChIKey: GRVJTUQHXNYUCS-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of 6 His-tagged Helicobacter pylori MurI ATCC 700824 extracted from Escherichia coli BL21 DE3 cells assessed as turnover of D-glutamate to L-glutamate incubated for 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 439.61, ALogP 3.26, HBA 7, HBD 2, PSA 91.92, QED 0.58
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CC[C@@H](N(C)C)C4)cc3OC)n2)c2ccccc21
InChIKey: XBVQISMCXPSCBG-UAJIRTNRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 511.63, ALogP 4.65, HBA 8, HBD 2, PSA 87.55, QED 0.33
Compound (SMILES): O=C(NO)[C@@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2cc(Br)ccc2c1
InChIKey: XXELCLHOTCUFOO-JOCHJYFZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 499.39, ALogP 4.15, HBA 4, HBD 3, PSA 95.5, QED 0.27
Compound (SMILES): COc1ccc2[nH]cc(-c3nn(-c4ccccc4)c(N)c3C(=O)Nc3ccc([N+](=O)[O-])cc3)c2c1
InChIKey: QIVSZTWNGYJVED-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 12730 nM (pChEMBL 4.889999866485596)
Descriptors: MW 468.47, ALogP 4.77, HBA 7, HBD 3, PSA 141.1, QED 0.24
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)Cn1cnc2ccccc21)c1ccccc1
InChIKey: YDXZHGKYJHYJML-FQEVSTJZSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.44, ALogP 4.08, HBA 3, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CCC(Cc4ccc(C(F)(F)F)cc4)CC3)C[C@@H]2N1
InChIKey: YUPLWIRVNVZRHU-ROUUACIJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 425.45, ALogP 2.67, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: BVKYCFTXRDDXHF-XNVSFHQRSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) overexpressed in human CCRF-CEM cells assessed as inhibition of ant-CXCR4 PE-antibody binding to receptor preincubated with compound for 45 mins followed by anti-CXCR4 PE-antibody addition and measured after 30 mins by flow cytometry based competitive binding assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 961.05, ALogP -4.09, HBA 12, HBD 16, PSA 422.58, QED 0.03
Compound (SMILES): N=C(N)c1cc(-c2ccccc2)c(CNC(=O)c2ccc3c(c2)CCO3)s1
InChIKey: OKYRJCCVSZQTDE-UHFFFAOYSA-N
Target: 14-3-3 protein beta/alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P31946
Assay: Inhibition of 14-3-3beta (unknown origin) extracted from Escherichia coli BL21 (DE3) incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 377.47, ALogP 3.56, HBA 4, HBD 3, PSA 88.2, QED 0.47
Compound (SMILES): N=S(=O)(/C=C/c1ccccc1Cl)c1ccc(F)cn1
InChIKey: SFBJEOIATZQUAY-BQYQJAHWSA-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 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 296.75, ALogP 3.95, HBA 3, HBD 1, PSA 53.81, QED 0.93
Compound (SMILES): COc1cn(Cc2ccc(-c3ccc(O)cc3)cc2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: DCZHVNNXENYNBJ-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 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 485.93, ALogP 4.57, HBA 8, HBD 1, PSA 95.06, QED 0.38
Compound (SMILES): Cc1nc(-c2onc(C)c2Nc2cncc(C3CC3)n2)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIKey: QIBZHDUIDKMZGB-IRXDYDNUSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 expressed in CHO cells incubated for 30 mins by FLIPR-based calcium mobilization assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 476.54, ALogP 4.59, HBA 8, HBD 3, PSA 143.13, QED 0.45
Compound (SMILES): CN1C[C@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccnn23)CC(F)(F)C1
InChIKey: JAQIVEPOBBXKJZ-LLVKDONJSA-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 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 428.37, ALogP 3.27, HBA 7, HBD 2, PSA 78.58, QED 0.62
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCN(c2ccncc2)CC1
InChIKey: XFYYJQGVUFRPFQ-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 317.39, ALogP 3.2, HBA 3, HBD 0, PSA 36.44, QED 0.73
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cnc3c(-c4ccc(F)c5[nH]ncc45)c(N)c(=O)[nH]c3c2)cc1
InChIKey: GQHFJDVSIFLECJ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to GST-tagged PKMYT1 (unknown origin) assessed as apparent inhibition constant by morrison equation based analysis
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 442.45, ALogP 3.56, HBA 5, HBD 3, PSA 120.76, QED 0.39
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)N(CC)Cc1cc(C(=O)O)c(C)o1)CO2
InChIKey: OGAKMYCVEVZKPF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 3.51, HBA 5, HBD 1, PSA 89.21, QED 0.78
Compound (SMILES): CC(c1oc(=O)c2ccccc2c1-c1ccccc1)n1ncc2c(N)ncnc21
InChIKey: KLJKMWQIRJGZBM-UHFFFAOYSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 383.41, ALogP 3.79, HBA 7, HBD 1, PSA 99.83, QED 0.51
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OC[C@H]2CC[C@H](COCc3nc(-c4cnn(C)c4)c(-c4ccc(C#N)cc4)n3CCc3cnn(C)c3)CC2)c1
InChIKey: RGWQKKYWIUGFIR-QONVZEIYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Binding affinity to BAZ2A bromodomain (unknown origin) assessed as dissociation constant by BROMOscan technology
Measurement: Kd = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 1028.27
Compound (SMILES): c1ccc(-c2cc(N3CCOCC3)n3ncc(-c4ccccc4)c3n2)cc1
InChIKey: BBSNWLXSHHJRMP-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 356.43, ALogP 3.9, HBA 5, HBD 0, PSA 42.66, QED 0.56
Compound (SMILES): Cl.O=C(C1CCCC1)n1ncc2cc(-n3cc(CN[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nn3)ccc21
InChIKey: NGAJYBCBAOZWEL-UULHHVIKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (852 residues) incubated for 1 hr by HTRF method
Measurement: IC50 = 12.01 nM (pChEMBL 7.920000076293945)
Descriptors: MW 462.5, ALogP 4.37, HBA 7, HBD 1, PSA 77.63, QED 0.46
Compound (SMILES): O=C(CCCc1ccc(-c2cnc(F)nc2)cc1)Nc1ccc(F)cc1
InChIKey: NANAFYHEIOFPBQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 353.37, ALogP 4.38, HBA 3, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): COC(=O)c1cc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)ccc1NC(=O)CCl
InChIKey: XIAXMDTUNCXJRG-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 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 501.93, ALogP 3.65, HBA 7, HBD 2, PSA 114.69, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1cccc(F)c1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: JSSFIWGAWFUYCV-KFDAMUOLSA-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 410.49, ALogP 3.3, HBA 3, HBD 2, PSA 75.27, QED 0.47
Compound (SMILES): Nc1ccc(/N=N/c2ccccc2)c(NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)n1
InChIKey: KBXZVPNUUUTXCB-IWMHKECUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp14 in HEK-293T cells cotransfected with pCoV-GLuc incubated for 24 hrs in the presence of coelenterazine-h by Gaussia luciferase reporter assay
Measurement: EC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 399.46, ALogP 4.07, HBA 6, HBD 4, PSA 134.54, QED 0.36
Compound (SMILES): Cc1ccc(-c2nnc(CSc3ccc(OC(C)C(=O)O)c(C)c3)s2)cc1
InChIKey: OIUXDZXQQZPQLZ-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 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 400.53, ALogP 4.97, HBA 6, HBD 1, PSA 72.31, QED 0.56
Compound (SMILES): N#Cc1ccc(COc2cccc(C3=CCC(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: NWTGIJRFXZVMFL-KUXBLMNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells coexpressing CRE LUC incubated for 5 hrs by luciferase based microplate reader analysis
Measurement: EC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 552.61, ALogP 5.93, HBA 7, HBD 1, PSA 110.26, QED 0.27
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)NCc3cccc(Br)c3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: XMLHIJMXFHFTSK-YPHQRDJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 = 78030 nM (pChEMBL 4.110000133514404)
Descriptors: MW 672.75, ALogP 6.14, HBA 5, HBD 5, PSA 110.02, QED 0.25
Compound (SMILES): O=S(=O)(Nc1cc(Sc2ccco2)c(O)c2ccccc12)c1cccs1
InChIKey: KWEQAQROYSUZBH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to MCL-1 (unknown origin) assessed as inhibition constant
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 403.51, ALogP 5.15, HBA 6, HBD 2, PSA 79.54, QED 0.45
Compound (SMILES): CC(C)(O)c1ncc([S@](N)(=O)=NC(=O)Nc2c3c(c(F)c4c2CCC4)CCC3)s1
InChIKey: GGWUCSGCICBGCE-GDLZYMKVSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 438.55, ALogP 3.42, HBA 5, HBD 3, PSA 117.67, QED 0.68
Compound (SMILES): O=C(c1cnc(N2CC3CCCCC3C2)s1)N1CCC2(CCOCC2)C1
InChIKey: QBEJKSPDJVJGSE-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 375.54, ALogP 3.41, HBA 5, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cccnc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: ISUIWMILRLKHAK-OALUTQOASA-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 367.45, ALogP 2.15, HBA 4, HBD 2, PSA 88.16, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6ccccc6Br)cc5)[nH]c4c3)cc2)CC1
InChIKey: HLYIFLCDHFSCCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full-length recombinant human PAK4 (1 to 591 residues) expressed in baculovirus expression system by ADP-Glo Max assay
Measurement: IC50 = 35.21 nM (pChEMBL 7.449999809265137)
Descriptors: MW 566.5, ALogP 6.66, HBA 4, HBD 2, PSA 64.26, QED 0.25
Compound (SMILES): O=C([C@@H]1CCCC[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1
InChIKey: FPRPKRNRTCFBRF-FCHUYYIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 445.56, ALogP 3.72, HBA 5, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): O=c1[nH]nc2ccc(CCN(CCc3ccccc3)CC3CCC3)cn12
InChIKey: DIFCWJDCQSQWHI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 350.47, ALogP 2.91, HBA 4, HBD 1, PSA 53.4, QED 0.68
Compound (SMILES): Cc1cc(F)ccc1-c1ccc2c(c1)CC(=S)N2
InChIKey: GIXCJJHVUHJFGW-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 257.33, ALogP 4.1, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): N#Cc1c(N)nc(N2CCC(F)CC2)c(C#N)c1-c1ccccc1
InChIKey: FTQZNEVFOSPTFY-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 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 321.36, ALogP 3.01, HBA 5, HBD 1, PSA 89.73, QED 0.92
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ccc2c1[C@@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIKey: JZYHQVKFYFKUPJ-INIZCTEOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 466.77, ALogP 3.94, HBA 6, HBD 1, PSA 72.94, QED 0.59
Compound (SMILES): N#Cc1c[nH]c2ccc(Nc3cccc(C(=O)Nc4ccc(Cl)cc4)c3)cc12
InChIKey: JTZBFMSUHSVPDS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 386.84, ALogP 5.69, HBA 3, HBD 3, PSA 80.71, QED 0.42
Compound (SMILES): COc1cc2c(=O)c3cc(F)cc(CC(=O)O)c3[nH]c2c(C)c1C
InChIKey: SOGQIKGYEPGBTK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to His-tagged STING (unknown origin) incubated for 3 hrs by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.33, ALogP 3.07, HBA 3, HBD 2, PSA 79.39, QED 0.72
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3n[nH]c4ccccc34)nn2)cc1F
InChIKey: KJVJQIPZGDHMMV-QLOBERJESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (852 residues) incubated for 1 hr by HTRF method
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 366.38, ALogP 3.07, HBA 5, HBD 2, PSA 71.42, QED 0.57
Compound (SMILES): NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3ccccc3C(F)(F)F)cc12
InChIKey: QUTGPBGHHDMQSA-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.33, ALogP 3.94, HBA 2, HBD 3, PSA 87.98, QED 0.61
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C2CN(C(=O)c3ncc[nH]3)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: VOQOCKMTUSCYJX-QHCPKHFHSA-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 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 632.7, ALogP 3.55, HBA 12, HBD 1, PSA 146.71, QED 0.26
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2cccc(Cl)c12
InChIKey: FRCQGDCNGMOELQ-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 = 2583 nM (pChEMBL 5.590000152587891)
Descriptors: MW 353.73, ALogP 5.48, HBA 1, HBD 3, PSA 56.92, QED 0.56
Compound (SMILES): CO[C@@H](C(=O)N1Cc2c(-c3ccc(C(=O)N4CCCc5ccccc54)cc3)cnn2C[C@@H]1C(C)C)c1ccccc1
InChIKey: CVXYLMRKPBZZEA-XLJNKUFUSA-N
Target: Serine/threonine-protein kinase PINK1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXM7
Assay: Activation of full length recombinant PINK1 (unknown origin) extracted from Escherichia coli BL21 (DE3) by UV absorbance based analysis
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 548.69, ALogP 5.9, HBA 5, HBD 0, PSA 67.67, QED 0.3
Compound (SMILES): Cn1cc(-c2nc(N3CCOCC3)c3sc(CN4CCC(C(C)(C)O)CC4)cc3n2)c2cc[nH]c2c1=O
InChIKey: XOBSYLUTTSAWQU-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta/p85alpha (unknown origin) incubated for 2 hrs in presence of ATP by ADP-kinaseGlo reagent based assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 522.68, ALogP 3.36, HBA 9, HBD 2, PSA 99.51, QED 0.41
Compound (SMILES): Cc1c(N)cccc1-c1cn(-c2ccc(NC(=O)Cc3ccc(C(=O)NO)cc3)cc2)c2ccc(C#N)cc12
InChIKey: LLWGCQCNHBWASS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 as substrate by fluorescence based HRP-coupled amplex red assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 515.57, ALogP 5.36, HBA 6, HBD 4, PSA 133.17, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cccc(F)c1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: BJXRVNRQHPSIJK-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 384.45, ALogP 2.9, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): CCCN1CCC(N2CCCCCN3/C(=N/S(=O)(=O)c4ccc(O)c(c4)C2=O)Sc2c(Cl)ccc(O)c23)CC1.Cl
InChIKey: KNYRIDBISBQVJG-QFOGJQNBSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GMPPNP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 593.17, ALogP 4.91, HBA 8, HBD 2, PSA 113.75, QED 0.52
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)CCc1c(C(=O)NCCCCCCC(=O)NO)nn(Cc3ccccc3F)c1-2
InChIKey: CDYSIEBBCSFRGD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 559.64, ALogP 5.29, HBA 7, HBD 3, PSA 122.28, QED 0.13
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc2ccn(C)c2c1
InChIKey: ZRHVBFLIRGJCEP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.5, ALogP 3.5, HBA 6, HBD 0, PSA 60.13, QED 0.51
Compound (SMILES): CC(C)N1C(=O)C(NC(=S)SCC(=O)NC(=O)Nc2ncccc2C#N)N=C(c2ccccc2)c2ccccc21
InChIKey: SCRGAWNQOSAJLJ-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 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 571.69, ALogP 3.83, HBA 8, HBD 3, PSA 139.58, QED 0.38
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc(C2CC2)c(Nc2ccsc2C(=O)NC#N)c(C2CC2)c1
InChIKey: YSQCXUQHWUODOS-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal truncated FTO demethylation (unknown origin) using 5'-ATTGCCATTCTCGATAGG(dm6A)TCCGGTCAAACCTAGACGAA-3' ssDNA template incubated for 2 hrs by PAGE-based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 417.54, ALogP 5.46, HBA 5, HBD 3, PSA 93.6, QED 0.37
Compound (SMILES): CC1=C(C(=O)O)C(c2ccc(F)c(F)c2)N=C(N)N1C(=O)CN1CCCC(N)C1
InChIKey: HJRWBWPRWOFWKI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) assessed as hydrolysis rate using Gly-pro-p-nitroanilide as substrate measured after 20 mins incubation by fluorometric assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 407.42, ALogP 0.94, HBA 6, HBD 3, PSA 125.25, QED 0.68
Compound (SMILES): Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2ccccc2)ccc1NS(C)(=O)=O
InChIKey: BURJPTDFNOWEDB-CYBMUJFWSA-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 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 430.49, ALogP 2.87, HBA 8, HBD 2, PSA 128.1, QED 0.62
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C#CC(C)(C)C)n2Cc1ccc(Cl)cc1
InChIKey: DYODMGUAJRCIKI-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 428.92, ALogP 2.38, HBA 7, HBD 1, PSA 82.05, QED 0.63
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2cc3c(cc2Cl)NC(=O)CCC3)n1
InChIKey: HVYZCWPELPPEDJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged recombinant ARK1C1 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 405.91, ALogP 3.63, HBA 5, HBD 2, PSA 91.92, QED 0.43
Compound (SMILES): COc1ccc(S(=N)(=O)/C=C/c2ncccc2F)nc1
InChIKey: IYTDRACAIKIJLC-SOFGYWHQSA-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 = 3278 nM (pChEMBL 5.480000019073486)
Descriptors: MW 293.32, ALogP 2.7, HBA 5, HBD 1, PSA 75.93, QED 0.94
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3ccc(F)c(Oc4cc(F)ccn4)c3)n(-c3ccncc3)c2C1
InChIKey: OHFLTNCKAQGSQW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 445.43, ALogP 4.43, HBA 6, HBD 0, PSA 73.14, QED 0.43
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)C)CC3)nc(N3CCCCCCCC3)nc2cc1OCCCN1CCOCC1
InChIKey: ZRSRZZMOZYXNCQ-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 582.83, ALogP 5.21, HBA 9, HBD 0, PSA 66.43, QED 0.35
Compound (SMILES): COc1cc(-c2ccc3nc(N)sc3c2)cc(OC)c1OC
InChIKey: OXICUJORQUIZPJ-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 316.38, ALogP 3.57, HBA 6, HBD 1, PSA 66.6, QED 0.8
Compound (SMILES): CCCC1CCN(C2CCN(Cc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3)C2)C1
InChIKey: QZCRULMMKDQGKJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of full length human recombinant PTPN2 (1 to 387 residues)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 440.54, ALogP 1.41, HBA 6, HBD 2, PSA 93.19, QED 0.69
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCC(N(C)C)CC4)cc3OC)n2)c2ccccc21
InChIKey: FTWIIJWBFUCCPT-GKOSEXJESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 363.9 nM (pChEMBL 6.440000057220459)
Descriptors: MW 525.66, ALogP 5.04, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): CC1(N)CCN(c2nc3ccc(Sc4ccnc5c4OC[C@@H]4CCCN54)nc3[nH]2)CC1
InChIKey: GSHZRQFZPHFWIN-AWEZNQCLSA-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 = 104.5 nM (pChEMBL 6.980000019073486)
Descriptors: MW 437.57, ALogP 3.18, HBA 8, HBD 2, PSA 96.19, QED 0.64
Compound (SMILES): COc1cnccc1NC(=O)c1ccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCC2)o1
InChIKey: KDQBVTAHXVNGBG-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of Mg/ATP mix by scintillation counting analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 446.48, ALogP 5.72, HBA 6, HBD 1, PSA 82.18, QED 0.41
Compound (SMILES): O=C(NC1(c2cnccn2)CC1)c1cnc(OCC(F)(F)c2cccc(Cl)c2)cn1
InChIKey: QMNWVTZDJYYZOV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Negative allosteric modulation of human GluN1/GluN2A expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 431.83, ALogP 3.51, HBA 6, HBD 1, PSA 89.89, QED 0.62
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(F)cn1)CC1CC1
InChIKey: JILJQPYDQOPQPT-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 439.51, ALogP 4.07, HBA 4, HBD 1, PSA 79.37, QED 0.57
Compound (SMILES): O=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)c6ccoc56)n4)cc3F)n(C[C@@H]3CCCO3)c2c1
InChIKey: HYJFTXFIJGRGPT-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells coexpressing CRE LUC incubated for 5 hrs by luciferase based microplate reader analysis
Measurement: EC50 = 70.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 612.06, ALogP 7.68, HBA 7, HBD 1, PSA 99.61, QED 0.18
Compound (SMILES): N=S(=O)(/C=C/c1c(F)cccc1F)c1ccccc1F
InChIKey: KWYRCXNHFJEJNA-CMDGGOBGSA-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 = 2206 nM (pChEMBL 5.659999847412109)
Descriptors: MW 297.3, ALogP 4.18, HBA 2, HBD 1, PSA 40.92, QED 0.91
Compound (SMILES): O=C(CCCCCCCNC(=O)c1cc2cc(-c3ccncc3)ccc2s1)NO
InChIKey: LPBVRPVBCPHTRY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged human recombinant ROCK1 (17 to 535 residues) expressed in baculovirus-infected Sf9 cells by HTRF KinEASE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.53, ALogP 4.54, HBA 5, HBD 3, PSA 91.32, QED 0.26