lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(Cn2c(=O)oc3cc(-c4cccnc4)ccc32)c1
InChIKey: SDQPJNIVBHMKJZ-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 RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 = 3987 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.36, ALogP 3.71, HBA 5, HBD 0, PSA 57.26, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: KZDPKYGZZABUOE-CDGRTYJPSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Non competitive type inhibition of human TS assessed as inhibition constant using varying levels of mTHF as substrate by UV-Vis spectroscopy based analysis
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 1433.58
Compound (SMILES): Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccncn2)c1=O
InChIKey: QTEIEFCDHKXATA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK T474M mutant (unknown origin) expressed in baculovirus infected Trichoplusia ni pro cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 527.56, ALogP 3.61, HBA 10, HBD 2, PSA 127.82, QED 0.35
Compound (SMILES): COc1ccc2c3c(cccc13)C(=O)N(Cc1ccc(C(=O)NO)cc1)C2=O
InChIKey: DUDRNIOSRBCEFQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant HDAC1 incubated for 30 to 60 mins by HDAC-Glo I/II assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 376.37, ALogP 2.76, HBA 5, HBD 2, PSA 95.94, QED 0.41
Compound (SMILES): COc1cc(F)ccc1-c1ccnc2[nH]c(C3CCN(CC(=O)N(C)C)CC3)cc12
InChIKey: LHMXORQKQKBZRE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 410.49, ALogP 3.65, HBA 4, HBD 1, PSA 61.46, QED 0.7
Compound (SMILES): Cn1c(-c2ccccn2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: ZUDQFMZIMOTRLS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 288.33, ALogP 1.28, HBA 5, HBD 1, PSA 90.87, QED 0.77
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc2ncccc2c1
InChIKey: RKDWFTFCSKLONE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using fluorescent deacetylated substrate incubated for 15 mins by fluorescence based assay
Measurement: IC50 = 18750 nM (pChEMBL 4.730000019073486)
Descriptors: MW 263.3, ALogP 3.07, HBA 3, HBD 2, PSA 68.01, QED 0.7
Compound (SMILES): CC(CO)(CO)NCc1cc(Cl)c(Oc2ncnc3c(-c4ccccc4)cccc23)cc1OCc1cccc(C#N)c1
InChIKey: BSTSZVBDCBPMCL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 581.07, ALogP 6.03, HBA 8, HBD 3, PSA 120.52, QED 0.17
Compound (SMILES): N=C1N[C@H]2[C@H](C(=O)O)NC(=N)N3C[C@H](NC(=O)c4cccc(C(F)(F)F)c4)C(O)(O)[C@]23N1
InChIKey: IQKGOZLLTJRWPA-OFYUCFFLSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 457.37, ALogP -2.02, HBA 6, HBD 9, PSA 193.89, QED 0.23
Compound (SMILES): O=C(CCC(=O)NCCc1ccc(Cl)c(Cl)c1)NCCCCn1cnc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: HHGOOXRIHBVNFX-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of N-terminal GST-tagged human CK1epsilon (1 to 348 residues) expressed in baculovirus expression system in presence of peptide substrate and ATP by off-chip mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 776.98, ALogP 7.43, HBA 4, HBD 2, PSA 76.02, QED 0.12
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C/c2ccc(OCc3nc4ccccc4c(=O)n3-c3ccccc3)cc2)C1=O
InChIKey: LVKFKUSHWUCWDP-HYARGMPZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 expressed in Escherichia coli BL21(DE3) pLys cell in presence of NAD+ by fluorescence based assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 513.53, ALogP 4.09, HBA 8, HBD 1, PSA 118.8, QED 0.37
Compound (SMILES): CCCCNc1ncc(C(=O)NC2CCN(CC3CC3)CC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: IVQYTNHIHIIOCN-KESTWPANSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by microfluidic capillary electrophoresis analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 444.62, ALogP 3.01, HBA 7, HBD 4, PSA 102.41, QED 0.41
Compound (SMILES): CC(=O)N(Cc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)C(C)=O
InChIKey: SOZHGLZXYRRBSQ-XAOABQRYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Irreversible inhibition of Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 518.64, ALogP 4.3, HBA 5, HBD 1, PSA 100.62, QED 0.43
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(SCCCN3CCOCC3)cc2)ncc1Cl
InChIKey: PMBCLDFTVJJLSN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human FAK (393 to 698 residues) using poly (4:1 Glu, Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 1.336 nM (pChEMBL 8.869999885559082)
Descriptors: MW 562.16, ALogP 5.61, HBA 9, HBD 2, PSA 96.45, QED 0.23
Compound (SMILES): CCCC[Si](C)(C)c1cc(O)c(C2CCCCCC2)c(O)c1
InChIKey: YERIEBFGKZEVPD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 142.59 nM (pChEMBL 6.849999904632568)
Descriptors: MW 320.55
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)c2cccc([N+](=O)[O-])c2Cl)[C@@H](O)[C@H]1O
InChIKey: PCTZFXJTOYFYTN-KWDXPJCYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 485.87, ALogP -0.43, HBA 12, HBD 4, PSA 208.62, QED 0.26
Compound (SMILES): O=C(COc1cc(F)ccc1[N+](=O)[O-])NCC1CCN(Cc2ccccc2)CC1
InChIKey: QKKQPTQHEUIDJV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's spectrophotometric method
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 401.44, ALogP 3.14, HBA 5, HBD 1, PSA 84.71, QED 0.54
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)CCCc2ccsc2)cc1
InChIKey: ODEYBDDPNWZRKM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 573.18, ALogP 5.7, HBA 5, HBD 1, PSA 75.71, QED 0.24
Compound (SMILES): NCC1CN(c2c(-c3ccc(F)cc3)cncc2-c2nc3c(F)cc(F)cc3[nH]2)C1
InChIKey: HASJYMBVXCMILU-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 409.42, ALogP 4.1, HBA 4, HBD 2, PSA 70.83, QED 0.53
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCN4CCN(c5ccccc5)CC4)cc1c23
InChIKey: STHWJUOYQHDEQD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Amplex red fluorescence based microplate reader assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 449.55, ALogP 5.04, HBA 5, HBD 0, PSA 45.67, QED 0.34
Compound (SMILES): CC(NC(=O)N1C(=O)c2ccccc2S1(=O)=O)c1ccccc1
InChIKey: BXHRLCQUYVVCIE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase expressed Escherichia coli BL21 in by malachite green dye based spectrophotometry
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 330.37, ALogP 2.3, HBA 4, HBD 1, PSA 83.55, QED 0.92
Compound (SMILES): NS(=O)(=O)c1cccc(N/C=C/C(=O)c2cccs2)c1
InChIKey: BVANFFKUMNJMFK-VOTSOKGWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 308.38, ALogP 2.2, HBA 5, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): C[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(CCN5CCC(O)CC5)c4)c4ccccc43)cn12
InChIKey: DKOARXVNXMUKPL-FBBJSWSOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 735.94, ALogP 6.02, HBA 12, HBD 3, PSA 142.9, QED 0.17
Compound (SMILES): Cc1nc2c(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cnn2c(C)c1Cc1ccc(Cl)cc1
InChIKey: RSPADJNWNPPTOS-UHFFFAOYSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of full length recombinant His6 tagged human RUVBL1 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 527.98, ALogP 5.57, HBA 5, HBD 0, PSA 53.74, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=S)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: COADFPRWMMWDHQ-KEOOTSPTSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 928.14, ALogP -5.08, HBA 12, HBD 20, PSA 485.52, QED 0.01
Compound (SMILES): C[C@H](CO)NC[C@@H]1[C@@H]2C[C@@H]2CN1c1ncc(Cn2cc(NC(=O)c3cncc(-c4c(C(F)F)ccc(Cl)c4F)n3)cn2)cn1
InChIKey: HRBMPPGWRBAPAC-WIVCMICYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein assessed as substrate hydrolysis using acetyl-K-P-R-AFC as substrate by spectrofluorometric analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 628.06, ALogP 3.96, HBA 10, HBD 3, PSA 133.98, QED 0.23
Compound (SMILES): O=C(NCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1ccc(F)cc1
InChIKey: DOPVRNNEAOBWGJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 189.5 nM (pChEMBL 6.71999979019165)
Descriptors: MW 508.56, ALogP 5.68, HBA 6, HBD 4, PSA 104.1, QED 0.2
Compound (SMILES): CC1(C)COc2cc3ccccc3cc2C1O
InChIKey: QKAFEZABUWOAIC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 228.29, ALogP 3.29, HBA 2, HBD 1, PSA 29.46, QED 0.75
Compound (SMILES): Cc1ccc(Cc2c(C)nc3c(C(=O)N4CCN(c5cccc(Cl)c5)CC4)cnn3c2C)cc1
InChIKey: TVUBZYFBRDTNOJ-UHFFFAOYSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of full length recombinant His6 tagged human RUVBL1 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 474.01, ALogP 4.86, HBA 5, HBD 0, PSA 53.74, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccn(C(=O)N[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)c1=O
InChIKey: ROOAWSGVWLPDFX-XWGVYQGASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21-Gold (DE3) cells using DABCYL-KTSAVLQSGFRKM-E(EDANS)-NH2 as substrate by FRET analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 636.71, ALogP 1.82, HBA 9, HBD 5, PSA 193.8, QED 0.22
Compound (SMILES): CN1CCN(CCOc2ccc(C3C4=C(c5ccccc5C4=O)N(C)C(=O)N3CC(F)(F)F)cc2)CC1
InChIKey: QYPBDFOURLLNRT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by competitive fluorometric binding assay
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 514.55, ALogP 3.89, HBA 5, HBD 0, PSA 56.33, QED 0.59
Compound (SMILES): CN1CCN(CCOc2cc3c4c(nccc4c2)-c2ccccc2C3=O)CC1
InChIKey: NIBUWWIMUNKMDX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylcholine iodide as substrate incubated for 10 mins followed by substrate addition measured at 0 to 180 secs by Ellman's method
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 373.46, ALogP 3.07, HBA 5, HBD 0, PSA 45.67, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(SCCCN4CCOCC4)cc3)ncc2Cl)c1
InChIKey: PUEKCJRYZGASLN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) in presence of ATP by ADP-Glo assay
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 525.08, ALogP 5.56, HBA 8, HBD 3, PSA 91.41, QED 0.17
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccc(F)cc4)CC3c3ccc(F)cc3)cc2)S1
InChIKey: WOLHRAFKOJVOHK-ZMOGYAJESA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC4 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 519.53, ALogP 5.05, HBA 6, HBD 1, PSA 88.07, QED 0.46
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: MPDIBCOCKBMRHC-LWYBVUOESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 742.87, ALogP 1.69, HBA 8, HBD 6, PSA 209.26, QED 0.11
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)cc1
InChIKey: AWJKGEZYYPGMRT-SVBPBHIXSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 683.27, ALogP 3.39, HBA 7, HBD 5, PSA 158.39, QED 0.15
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2c(C)cc(-c3ccsc3)cc2C)[C@H]1NC(C)=O
InChIKey: SUSMEFOATAFQQR-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 484.66, ALogP 4.98, HBA 5, HBD 3, PSA 87.66, QED 0.44
Compound (SMILES): COc1cccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)c1
InChIKey: XIEWTQJQTFHQIK-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 332.36, ALogP 4.5, HBA 5, HBD 2, PSA 72.06, QED 0.56
Compound (SMILES): OCc1cn(-c2cccc(C(F)(F)F)c2)nn1
InChIKey: NRRMWHGEXYEMFN-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 243.19, ALogP 1.78, HBA 4, HBD 1, PSA 50.94, QED 0.87
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C(C)(C)C)cc1
InChIKey: GXUKQNHVGSQLDF-PFLUJNLJSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of (2S,4R)-N-(4-bromobenzyl)-4-hydroxy-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide from VBC E3 ligase (unknown origin) binary complex by 19F NMR assay
Measurement: IC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1135.42
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12
InChIKey: YCFQXQCEEPCZMO-KATYHMCLSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Binding affinity to KDM6B (unknown origin) assessed as inhibition constant
Measurement: Ki = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 548.5, ALogP -1.15, HBA 13, HBD 8, PSA 219.74, QED 0.19
Compound (SMILES): N#Cc1ccc(CO[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: VEISKGISMSAOAX-PAXAQNQPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 466.5, ALogP 0.86, HBA 11, HBD 4, PSA 158.57, QED 0.39
Compound (SMILES): O=P([O-])(O/C(=C\c1ccccc1)C1C=CC=CC1)O/C(=C\c1ccccc1)C1C=CC=CC1.[Na+]
InChIKey: DBFRYRNLBGYDSE-KUADKREBSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 458.49, ALogP 7.47, HBA 3, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): CCCCCC/C=C\CCCCCCCc1cccc(OCC(=O)O)c1
InChIKey: WWDTUIUGMDAGPP-FPLPWBNLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells by luciferase/beta-galactosidase reporter gene assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 360.54, ALogP 6.56, HBA 2, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C)C(C)(C)C
InChIKey: CWUQSFBFZRKOOX-KOUJMVCDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using DABCYL-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-EDANS as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 505.66, ALogP 1.19, HBA 5, HBD 4, PSA 136.71, QED 0.39
Compound (SMILES): C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccno1)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: CIRLSXXITHQIMD-RBQQCVMASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 502.57, ALogP 6, HBA 5, HBD 1, PSA 88.33, QED 0.28
Compound (SMILES): O=C1C(C(Nc2ccccc2)c2ccccc2[N+](=O)[O-])CCCC1C(Nc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIKey: UWIIKIKGNASWOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 11.42 nM (pChEMBL 7.940000057220459)
Descriptors: MW 550.62, ALogP 7.5, HBA 7, HBD 2, PSA 127.41, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: FBFNOTYMUDSZOW-GUDRVLHUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate incubated for 10 mins prior to testing by spectrophotometry based esterase assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 332.33, ALogP -2.5, HBA 7, HBD 5, PSA 159.18, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: QDORZDUKJUVVTR-YBLQJDFOSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 5945 nM (pChEMBL 5.230000019073486)
Descriptors: MW 333.39, ALogP 3.24, HBA 4, HBD 1, PSA 63.58, QED 0.94
Compound (SMILES): CCN1C(=O)COc2c(CN3CCC(N(C)C)C3)cc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc21
InChIKey: YAAYHLMEILEMJC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 538.6, ALogP 4.06, HBA 8, HBD 1, PSA 83.06, QED 0.46
Compound (SMILES): CCC(CC)n1ncc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(C3CC3)nc21
InChIKey: SZXJMARBCQWCOD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 407.52, ALogP 3.9, HBA 5, HBD 2, PSA 92.67, QED 0.62
Compound (SMILES): CCc1cc2c(cc1CC)CC(NC(CO)c1cc(Cl)c(N)c(C(F)(F)F)c1)C2.Cl
InChIKey: NKUBBQDQVBWVLU-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.91, ALogP 4.86, HBA 3, HBD 3, PSA 58.28, QED 0.58
Compound (SMILES): COc1ccc(CCNC(=O)[C@@H](N)CC[C@H](CNCc2ccccc2)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: ZLHYSNFCYFOANJ-OHMZXBTNSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 618.74, ALogP 1.3, HBA 12, HBD 6, PSA 195.69, QED 0.11
Compound (SMILES): Oc1ccc(CNc2nc(Cl)nc3scc(C4CCCCC4)c23)cc1
InChIKey: GOIYSWNEUWLFOW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) co-expressed wih Gal4-alphaII-VP16 transfected in human HepG2 cells incubated for 24 hrs by LiSA assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 373.91, ALogP 5.71, HBA 5, HBD 2, PSA 58.04, QED 0.57
Compound (SMILES): FC(F)(F)c1cccc(-c2nccc3c2[nH]c2ccccc23)c1
InChIKey: YYDYGKKJOKWUJN-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 75 mins by UV absorbance based analysis
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 312.29, ALogP 5.4, HBA 1, HBD 1, PSA 28.68, QED 0.5
Compound (SMILES): O=C(O)c1sc(-c2ccc(Cl)c(Cl)c2)cc1NC(=O)N(Cc1ccccc1)c1ccccc1
InChIKey: YWOBYGNDHRRQNU-UHFFFAOYSA-N
Target: Energy-coupling factor transporter transmembrane protein EcfT (SINGLE PROTEIN), Lactobacillus casei
UniProt: A0A510WMC0
Assay: Inhibition of Lactobacillus casei ECF-FolT assessed as inhibition of radiolabelled folic acid uptake pre-incubated for 10 mins followed tritium labeled folic acid addition measured after 30 mins by liquid scintillation analysis
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 497.4, ALogP 7.66, HBA 3, HBD 2, PSA 69.64, QED 0.29
Compound (SMILES): COc1cc2ncnc3c2cc1OCCCCCCOc1cc(Cl)ccc1N3
InChIKey: RQNNZUJDJRBFCC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.88, ALogP 5.37, HBA 6, HBD 1, PSA 65.5, QED 0.59
Compound (SMILES): O=C1NC(Nc2cccc(F)c2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: KRXQWLCJHMDEDM-MLPAPPSSSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 325.3, ALogP 2.49, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNCc2cnn(C)c2)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: HAIMFHHEIBGVAV-CBOGTRIESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 714.64, ALogP 6.94, HBA 7, HBD 4, PSA 117.51, QED 0.13
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1ccc(-c2cc(OCc3ccccc3)cc(C(=O)O)c2)cc1
InChIKey: SLUZOPHLVZQOEI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 JH2 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as dissociation constant measured upto 30 mins in presence of tracer by competitive fluorescence polarization assay
Measurement: Kd = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 599.63, ALogP 4.28, HBA 10, HBD 5, PSA 204.55, QED 0.16
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)C3NC2=NC3C=CC=C(OC(F)(F)F)C3=N2)n1
InChIKey: ORAIOKXZWONRGK-KCXRBIIJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as decrease in total Abeta42 levels
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 424.45, ALogP 2.82, HBA 8, HBD 1, PSA 75, QED 0.81
Compound (SMILES): [N-]=[N+]=NCCCCCCCCN1[C@@H]2[C@@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]21
InChIKey: DXVDGQVSHRVZMV-VVTOKWPGSA-N
Target: Alpha-L-iduronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P35475
Assay: Inhibition of human recombinant alpha-L-iduronidase incubated for 60 mins by fluoroscence based assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 328.41, ALogP 0.39, HBA 6, HBD 4, PSA 132.69, QED 0.15
Compound (SMILES): CNCC[C@@](O)(c1cccc2ccccc12)[C@H](c1ccccc1)c1ccc(-c2ccc(Cl)cc2)nc1OC
InChIKey: YTGHVZZHIDYGBB-ZQWAWDFXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 523.08, ALogP 7.19, HBA 4, HBD 2, PSA 54.38, QED 0.21
Compound (SMILES): CS(=O)(=O)c1ccc(CC(=O)Nc2cccc(O)c2)cc1
InChIKey: ZBQCUZGLHWHIIB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.36, ALogP 1.98, HBA 4, HBD 2, PSA 83.47, QED 0.9
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)OC)OC(=O)CCCCCCCCCCCCCCC
InChIKey: IBLLQGMGDOCGRD-MHEZJPMDSA-N
Target: TLR2/TLR6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y2C9
Assay: Agonist activity at human TLR2/TLR6 expressed in HEK-Blue hTLR2-TLR6 cells by SEAP reporter gene based Quanti-blue assay
Measurement: EC50 = 5636 nM (pChEMBL 5.25)
Descriptors: MW 929.4, ALogP 12.5, HBA 11, HBD 2, PSA 155.56, QED 0.03
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(N=C=S)cc3)nc2n(CCC)c1=O
InChIKey: XYAPGQLHPZUITA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cell membrane and measured after 0.5 hrs by radioligand displacement assay
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 369.45, ALogP 3.11, HBA 7, HBD 1, PSA 85.04, QED 0.53
Compound (SMILES): CN(C)CCCNC(=O)c1cc2ncnc(N3CCc4cc(F)ccc43)c2n1C
InChIKey: KXZLWAAQYGMLJX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin)
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 396.47, ALogP 2.48, HBA 6, HBD 1, PSA 66.29, QED 0.65
Compound (SMILES): NNC(=O)c1nc(-c2ccccc2)cc(N2Cc3cccnc3C2)n1
InChIKey: ZLQYGSVCZUDDAK-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 332.37, ALogP 1.66, HBA 6, HBD 2, PSA 97.03, QED 0.43
Compound (SMILES): CN1CCN(C(=O)c2ccc3cc2OCCOCCNc2ccn4ncc-3c4n2)CC1
InChIKey: DDXOMWWURGFLKK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of human N-terminal His-tagged/ TEV cleavage fused DRAK1 (39 to 369 residues) transfected in HEK293T cells using NanoBRET NanoGlo as substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 422.49, ALogP 1.6, HBA 8, HBD 1, PSA 84.23, QED 0.64
Compound (SMILES): C[C@@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: GZUNIDQZQNDLTI-YHBQJITHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 326.42, ALogP 4.14, HBA 3, HBD 1, PSA 38.05, QED 0.9
Compound (SMILES): CCCCCCCCOC(=O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)[C@@H](C)c1ccccc1
InChIKey: CFMKDCIGAAMXLK-WXVAWEFUSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells assessed as reduction in alphabeta-MeATP-induced intracellular Ca2+ influx pretreated with compound followed by alphabeta-MeATP addition and measured by Fluo-4 dye fluorescence analysis
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 481.66, ALogP 6.19, HBA 4, HBD 1, PSA 72.47, QED 0.23
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3c(-c4ccnn4C)cccc3nc21
InChIKey: HFIDPMHNFZTOHO-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 427.47, ALogP 2.98, HBA 8, HBD 3, PSA 137.87, QED 0.4
Compound (SMILES): Cc1ccccc1NCC(=O)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: YWBTYCXDYUNXIG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 560.54, ALogP 6.8, HBA 8, HBD 3, PSA 114.2, QED 0.18
Compound (SMILES): [11CH3]Oc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)[nH]c3ccccc23)cc1
InChIKey: XUIMZWHJUVXRFX-BJUDXGSMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.45, ALogP 4.16, HBA 3, HBD 2, PSA 85.18, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: GGHPUTYEGYRSMD-CKSIWDTGSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-induced current amplitude at -80 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1614.84
Compound (SMILES): Fc1cc(COC2CCN(Cc3cn4ccccc4n3)CC2)ccc1Cl
InChIKey: DEGAULWTOQJMMN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki = 133.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 373.86, ALogP 4.31, HBA 4, HBD 0, PSA 29.77, QED 0.67
Compound (SMILES): N#CCN1CC2(CCC(c3cccc4nc(NC(=O)C5CC5)nn34)CC2)C1
InChIKey: QWNOKYCJESLRKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 364.45, ALogP 2.56, HBA 6, HBD 1, PSA 86.32, QED 0.84
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(=O)NCCOCCOCCOCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)cc23)c1F
InChIKey: KSVUJYZOJXEOJT-UBBOFEIVSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 1143.35
Compound (SMILES): CN1C(=O)C(c2ccccc2Cl)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: MSKWVVGIBUYRIL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 458.93, ALogP 2.67, HBA 7, HBD 2, PSA 121.52, QED 0.62
Compound (SMILES): C[Si](C)(CCO)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: NHYBMDOXHHUKTA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity against human LXRalpha expressed in human HEK293T cells co-expressing CMX-GAL4N-hLXRalpha incubated for 24 hrs by reporter gene assay
Measurement: EC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 346.34
Compound (SMILES): C[C@@H]1COc2cn3ncc4c3nc2N1Cc1ccccc1O[C@@H](C)CNC4=O
InChIKey: LSYNYNVLWBANPG-OLZOCXBDSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin)
Measurement: IC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 379.42, ALogP 2.03, HBA 7, HBD 1, PSA 80.99, QED 0.64
Compound (SMILES): CC[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: FVTPBHZOUZEZIV-GIVPXCGWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 340.44, ALogP 4.53, HBA 3, HBD 1, PSA 38.05, QED 0.89
Compound (SMILES): C=CC(C)(C)c1cc2cc(CC=C(C)C)c(OC)cc2oc1=O
InChIKey: ITCYTGAJOJILCW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase in virus infected human C8166 cells assessed as reduction in virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 312.41, ALogP 4.77, HBA 3, HBD 0, PSA 39.44, QED 0.59
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)CCNC(=O)CCl)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIKey: ORWKEQANLULKHO-DQEYMECFSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 664.23, ALogP 1.36, HBA 7, HBD 5, PSA 179.64, QED 0.17
Compound (SMILES): O=C1/C(=C/c2cccnc2)CCc2cc(O)ccc21
InChIKey: APLYUVRHDFZRPO-MDWZMJQESA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 72600 nM (pChEMBL 4.139999866485596)
Descriptors: MW 251.28, ALogP 3, HBA 3, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): Nc1ccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)cc1
InChIKey: YJNKDMJBFHJGJJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 394.89, ALogP 5.32, HBA 7, HBD 3, PSA 88.75, QED 0.4
Compound (SMILES): S=c1cc(Cc2ccccn2)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn12
InChIKey: BHTLYBBOAZYXBF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 414.54, ALogP 4.49, HBA 6, HBD 2, PSA 70.9, QED 0.48
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCCCC(=O)NO)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: FWHDEWIRPFYPEB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 614.75, ALogP 3.71, HBA 9, HBD 4, PSA 148.48, QED 0.11
Compound (SMILES): CC1(CN)CCN(c2nc3[nH]nc(-c4cccc(Cl)c4Cl)c3c(=O)[nH]2)CC1
InChIKey: DVGFIKPJGMFUBA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 407.31, ALogP 3.19, HBA 5, HBD 3, PSA 103.69, QED 0.62
Compound (SMILES): Nc1nc(Oc2ccc(NC(=O)N[C@@H](CCc3ccccc3)C(=O)O)cc2)c2cc[nH]c2n1
InChIKey: PCOWASOBSDEANU-SFHVURJKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 pseudokinase domain (unknown origin) expressed in Sf9 cells and measured upto 30 mins by competitive fluorescence polarization assay
Measurement: Kd = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 446.47, ALogP 3.54, HBA 6, HBD 5, PSA 155.25, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ccc2c(C(=O)c3cc(OC)cc(OC)c3)c[nH]c2n1
InChIKey: JBAYNSATTUMRBL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged FGFR4 (unknown origin) expressed in baculovirus infected sf21 insect cells incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 568.63, ALogP 4.35, HBA 8, HBD 3, PSA 128.89, QED 0.2
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccccc4O)cc3c2n1C1CCN(C)CC1
InChIKey: MVXGKEVELAWDFG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 372.47, ALogP 4.53, HBA 5, HBD 1, PSA 54.18, QED 0.56
Compound (SMILES): CC(C)(C)n1nc(-c2cccc(NC(=O)/C(C#N)=C/c3cccc(Cl)c3)c2)c2c(=O)[nH]cnc21
InChIKey: JLAVWPOKHZKUCQ-LICLKQGHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin)
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 472.94, ALogP 4.74, HBA 6, HBD 2, PSA 116.46, QED 0.33
Compound (SMILES): CN(C)c1nc2ccc(-c3nc(N4CCOCC4)nc(N4CCN(S(C)(=O)=O)CC4)n3)cc2s1
InChIKey: HVRQPESQRRYRKS-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 in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.64, ALogP 1.13, HBA 11, HBD 0, PSA 107.89, QED 0.5
Compound (SMILES): CCCCNc1ncc(C(=O)NC2CCN(CCCF)CC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: KOWRWJFANSWOCN-UAPYVXQJSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by microfluidic capillary electrophoresis analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 450.6, ALogP 2.96, HBA 7, HBD 4, PSA 102.41, QED 0.38
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)C3NC2=NC3C=CC=C(c4ccc(F)c(F)c4F)C3=N2)n1
InChIKey: VOROBJLBTJUGCC-GKMUEVJASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as decrease in total Abeta42 levels
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 470.52, ALogP 3.9, HBA 7, HBD 1, PSA 65.77, QED 0.69
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1
InChIKey: CDRWWKJURUZOFS-XOGKYOQESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated electrophysiology recording
Measurement: IC50 > 39000 nM (pChEMBL 4.408999919891357)
Descriptors: MW 682.66, ALogP 7.83, HBA 5, HBD 3, PSA 113.96, QED 0.23
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(NCCN(C)C)n2)c1Cl
InChIKey: IPUQQXBHNNBVBU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 N549H mutant (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 368.5 nM (pChEMBL 6.429999828338623)
Descriptors: MW 464.36, ALogP 3.97, HBA 9, HBD 2, PSA 97.32, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)C(O)C(C)(C)CO2
InChIKey: DIYWBHDUHWPISH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE using S-butyrylthiocholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.26, ALogP 2.45, HBA 2, HBD 1, PSA 29.46, QED 0.68