lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC1(c2ccc(C#N)cc2OC)C(=O)N(Cc2ccccc2)Cc2cncn21
InChIKey: NBYOUBCCQXKEHC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 400.48, ALogP 3.85, HBA 5, HBD 0, PSA 71.15, QED 0.63
Compound (SMILES): CCOc1ccc([N+](=O)[O-])cc1[C@@H]1c2ccccc2[C@H](C)N1C(=O)COc1ccc2ccc(OC)c(CC(=O)O)c2n1
InChIKey: KWVZKPOQMQVSPI-DRKIFQHWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of active phospho Cbl-b (unknown origin) using His-phospho ZAP70 as substrate incubated for 30 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 571.59, ALogP 5.25, HBA 8, HBD 1, PSA 141.33, QED 0.2
Compound (SMILES): CCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIKey: WNFHOJUNEAHMPD-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 5.63 nM (pChEMBL 8.25)
Descriptors: MW 304.14, ALogP 3.22, HBA 2, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCO)c2n1
InChIKey: UVHROCOTLFWAFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 421.89, ALogP 3.52, HBA 7, HBD 2, PSA 92.93, QED 0.51
Compound (SMILES): CC(C)C(=O)Nc1nc2cc(-c3ccc4c(c3)c(C(=O)NC(C)(C)c3ccccc3)cn4C)ccn2n1
InChIKey: OBXIBEOJOJDELQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 494.6, ALogP 5.15, HBA 6, HBD 2, PSA 93.32, QED 0.34
Compound (SMILES): O=C1[C@H](c2cccnc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: LRRPIBUIIULUHS-NHCUHLMSSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.47, ALogP 2.2, HBA 8, HBD 0, PSA 102.68, QED 0.57
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2cn(CCCOc3cc(=O)oc4ccccc34)nn2)c1
InChIKey: UJUSDNTWWQDFHC-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic alpha-amylase using pNPG as substrate preincubated with compound for 20 mins followed by substrate addition measured after 1 hrs by absorbance based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.51, ALogP 4.86, HBA 7, HBD 0, PSA 79.38, QED 0.28
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1
InChIKey: XPDHBXBLKMCNKB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse BMDM cells assessed as reduction in IL-1beta release by ELISA
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 352.39, ALogP 4.39, HBA 5, HBD 2, PSA 79.9, QED 0.68
Compound (SMILES): COC(=O)C1(NC(=O)N[C@]2(C)CC[C@]3(C)CC[C@]4(C)C5=CC=C6C(=CC(=O)C(O)=C6C)[C@]5(C)CC[C@@]4(C)[C@@H]3C2)COC1
InChIKey: DSRGJYYWXNYGJM-MRZDQBBQSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of recombinant PRDX1 (unknown origin) using H2O2 as substrate preincubated for 0.5 hrs followed by substrate addition by TRX-TrxR-NADPH coupling assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 578.75, ALogP 5.61, HBA 6, HBD 3, PSA 113.96, QED 0.38
Compound (SMILES): O=C1Nc2cc(Br)ccc2[C@@]1(O)c1c[nH]c2ccccc12
InChIKey: LXXSTQMCFPUFMU-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length PIM1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using RSRHSSYPAGT as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 343.18, ALogP 3.12, HBA 2, HBD 3, PSA 65.12, QED 0.64
Compound (SMILES): C[C@@H](Nc1ccnc2cnc(N3CCS(=O)(=O)CC3)cc12)c1cccc(C(F)F)c1F
InChIKey: NMQCIPHVFNLYPH-CYBMUJFWSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 450.49, ALogP 4.11, HBA 6, HBD 1, PSA 75.19, QED 0.63
Compound (SMILES): CCCCCc1ccc(-n2nnc(CCN(CC)CC)c2Cc2ccc(-c3ccc(OC)cc3)cc2)cc1
InChIKey: YVUKYECMARZVLG-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum Plm-II using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured after 8 to 15 mins by FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 510.73, ALogP 7.15, HBA 5, HBD 0, PSA 43.18, QED 0.17
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(CCNS(C)(=O)=O)C2)c(OC(F)F)n1
InChIKey: VQPKJQOIRMEYME-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 496.58, ALogP 2.86, HBA 6, HBD 2, PSA 100.63, QED 0.52
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1OC2(CC[C@H]2O)[C@@H](O)[C@H]1O
InChIKey: RDDHXRKHONTGOQ-YSHDACELSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 293.28, ALogP -1.45, HBA 9, HBD 4, PSA 139.54, QED 0.5
Compound (SMILES): CC(C)c1cc(-c2cncn2-c2ccc(Cl)cc2)c(O)cc1O
InChIKey: MDIRNSZONAJFHR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 328.8, ALogP 4.73, HBA 4, HBD 2, PSA 58.28, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(-c3csc4ccccc4c3=O)[nH]n2)cc1
InChIKey: CILOZIJRUJVDLF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate incubated for 20 mins by fluorometric assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 334.4, ALogP 4.33, HBA 4, HBD 1, PSA 54.98, QED 0.61
Compound (SMILES): CCN(CC)C(=O)c1noc2cc(NC(=O)NCc3cnco3)ccc12
InChIKey: JFPUPZATTCTFJD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Inhibition of N-terminal His-tagged mouse NAMPT transformed in Escherichia coli Rosetta cells
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 357.37, ALogP 2.62, HBA 6, HBD 2, PSA 113.5, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2coc3ccccc3c2=O)cc1
InChIKey: XITIAKGTWQXZOL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 620.4 nM (pChEMBL 6.210000038146973)
Descriptors: MW 358.38, ALogP 1.37, HBA 5, HBD 2, PSA 119.47, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(CCCN)CC1)C2
InChIKey: JLKJDJPAXMVIII-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 346.47, ALogP 2.51, HBA 5, HBD 1, PSA 64.79, QED 0.82
Compound (SMILES): Cc1cccc(C)c1-c1noc(C)c1C(=O)O/N=C(\N)c1ccc(Br)cn1
InChIKey: XFKUCIHRJOFNKO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of fluorescent A3R antagonist CA200645 from nanoluciferase-tagged human A3R expressed in HEK293T cells by NanoBRET assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 429.27, ALogP 3.9, HBA 6, HBD 1, PSA 103.6, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)N2CC[C@@H](C(F)(F)F)C2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1
InChIKey: GHNOCGMJBOQUCP-GOSISDBHSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST fused wild type human BRAF (433 to 726 residues) expressed in Sf21 insect cells using MEK1 as substrate incubated for 90 mins by ADP-Glo assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 494.51, ALogP 3.68, HBA 6, HBD 2, PSA 87.16, QED 0.64
Compound (SMILES): N#Cc1cccc(CN2CCC=C(C(=O)NCc3ccc(C(F)(F)F)cc3)C2)c1
InChIKey: WFISMZGRGBWALP-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human ClpP expressed in Escherichia coli using AC-WLA-AMC as substrate measured every 5 mins for 1 hr by fluorescence based analysis
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 399.42, ALogP 4.03, HBA 3, HBD 1, PSA 56.13, QED 0.83
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(-c3ccc(F)c(F)c3)o2)C2=C(CCCC2=O)N1
InChIKey: PPVRSUAPFXJAEE-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at doxycyclin-induced GPR41 (unknown origin) overexpressed in HEK293 cells assessed as decrease in forskolin-induced cAMP level
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 474.51, ALogP 6.14, HBA 4, HBD 2, PSA 71.34, QED 0.48
Compound (SMILES): O=CN(O)C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIKey: LBJFEFHCTYMJFD-JKUQZMGJSA-N
Target: Phosphoheptose isomerase (SINGLE PROTEIN), Burkholderia pseudomallei (strain K96243)
UniProt: Q93UJ2
Assay: Inhibition of Burkholderia pseudomallei K96243 GMHA expressed in Escherichia coli BL21 (DE3) cells using sedoheptulose-7-phosphate as substrate preincubated for 30 mins followed by substrate and ATP addition measured after 30 mins by luminescence based analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 275.15, ALogP -2.97, HBA 7, HBD 6, PSA 167.99, QED 0.12
Compound (SMILES): OCCN1CCc2nc(OCc3cccc(-c4ccccc4Cl)c3F)ccc2C1
InChIKey: QKPRNQBWTGPBDP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 101.45 nM (pChEMBL 6.989999771118164)
Descriptors: MW 412.89, ALogP 4.47, HBA 4, HBD 1, PSA 45.59, QED 0.65
Compound (SMILES): COc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3cccc(C(F)(F)F)c3)c2=O)c1
InChIKey: VOSNXURHTDMRTE-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 558.4, ALogP 5.9, HBA 8, HBD 0, PSA 58.28, QED 0.23
Compound (SMILES): C=C1[C@H]2O[C@@H](OC)[C@H]3[C@@H]1[C@@H]1O[C@@H]1[C@@]3(CO)O2
InChIKey: DYXIXXPETCGFBM-IZENVQDKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 226.23, ALogP -0.35, HBA 5, HBD 1, PSA 60.45, QED 0.51
Compound (SMILES): C[C@H](NC(=O)c1cn(C)c2ccc(-c3ccn4nc(NC(=O)[C@H]5C[C@H]5F)nc4c3)cc12)c1cccc(F)c1
InChIKey: DRTGLOFRGAZOBF-VSUDMRMVSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 514.54, ALogP 4.81, HBA 6, HBD 2, PSA 93.32, QED 0.34
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2cc(OC(F)(F)F)ccc2CN3)CCNCC1
InChIKey: INXAOOFYGXUPPY-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 1413 nM (pChEMBL 5.849999904632568)
Descriptors: MW 517.6, ALogP 5.27, HBA 8, HBD 3, PSA 88.4, QED 0.43
Compound (SMILES): O=C1O[C@@H](CO)CN1c1ccc(-c2ccc(/C=N/N3CCOCC3)nc2)c(F)c1
InChIKey: HGFCBWTXBVXREP-TVSCDJBNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using alpah-naphthoflavone as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 120 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.41, ALogP 1.87, HBA 7, HBD 1, PSA 87.49, QED 0.77
Compound (SMILES): CN1CCN(C(c2ccc(Cl)cc2)c2nnnn2Cc2ccccc2)CC1
InChIKey: WBTBTDFNXSZPEC-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Negative allosteric modulation of EAAT1 (unknown origin) transfected in African green monkey COS-7 cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 382.9, ALogP 2.71, HBA 6, HBD 0, PSA 50.08, QED 0.68
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ccnc2cc1OCC1(N)CC1.Cl
InChIKey: GTAUHBAHFJIAQT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 407.45, ALogP 4.83, HBA 5, HBD 2, PSA 82.39, QED 0.48
Compound (SMILES): C=CCOc1cccc2nc(N3CCCC3)ccc12
InChIKey: LQEMJTVBSHSJNA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETDB1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15047
Assay: Inhibition of SETDB1 (unknown origin) using histone H3 as substrate measured after 1.5 hrs by SpectraMax microplate reader analysis
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 254.33, ALogP 3.4, HBA 3, HBD 0, PSA 25.36, QED 0.78
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2ccc3ccncc3n2)cc(B(O)O)c1)C1CCCCC1
InChIKey: JVHGKFNQHBVRNK-QFIPXVFZSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 489.34
Compound (SMILES): COc1cc2c(N(C)C3CCCCC3)nc(N)nc2cc1OCCCN1CCCC1
InChIKey: PWNXSGIKEVJDCE-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of FL-H3K4me3 peptide from human N-terminal His10 tagged SPIN1 (G21 to S262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 413.57, ALogP 3.85, HBA 7, HBD 1, PSA 76.74, QED 0.66
Compound (SMILES): COc1cc(Cl)ccc1NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: NVHWPQAQNVWDRQ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 360.89, ALogP 6.24, HBA 2, HBD 2, PSA 50.36, QED 0.66
Compound (SMILES): COc1ccc(/C(N)=N/OC(=O)C(C)c2ccc3cc(OC)ccc3c2)cc1
InChIKey: SDXQVOZSTKOTEI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by Enzyme immune assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 378.43, ALogP 3.82, HBA 5, HBD 1, PSA 83.14, QED 0.31
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(OCCNCCCCCCNC(=O)CCC2=[N+]3C(C=C2)Cc2c(C)cc(C)n2[B-]3(F)F)cc1)c1ccccc1
InChIKey: JLHBQMBSEZIRAO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin) by renilla luciferase assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 734.74
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)/C(C#N)=C/c1ccccc1P(C)(C)=O
InChIKey: NDNFTXRKDTYKEM-GJPUVDBCSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant human Bfl-1 (1 to 151 residues) expressed in Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 491.45, ALogP 3.68, HBA 4, HBD 1, PSA 90.27, QED 0.36
Compound (SMILES): COc1ccccc1C1OCCN(C2CCCN(C(=O)C(=O)O)C2)C(=O)CC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIKey: RDZDITVYYOXIHO-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 600.11, ALogP 4.14, HBA 6, HBD 1, PSA 116.69, QED 0.41
Compound (SMILES): CCC(=O)N1CCC(n2c(=O)n(C)c3cc(-c4cc(C(=O)NCc5c(C)cc(C)[nH]c5=O)c(C)c(N(CC)C5CCOCC5)c4)ccc32)CC1
InChIKey: MASXRJRSXUSZHP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 682.87, ALogP 5.13, HBA 8, HBD 2, PSA 121.67, QED 0.25
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1Cl)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: WLYAFZBPJJNHND-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 432.89, ALogP 1.91, HBA 6, HBD 2, PSA 110.16, QED 0.64
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cccc(Nc2ccc3c(-c4cn[nH]c4)n[nH]c3c2)c1
InChIKey: JJBPKZHFCXLTPW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 488.35, ALogP 6.1, HBA 4, HBD 5, PSA 110.52, QED 0.21
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](Cc2nc(C(=O)O)cs2)c2noc([C@H]3C[C@@H](CC(C)C)C3)c2C2CC2)c(C)c1
InChIKey: XBHZKRSYRYFRJS-FCEUIQTBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 535.71, ALogP 7.22, HBA 6, HBD 2, PSA 105.32, QED 0.27
Compound (SMILES): Cc1[nH]c(C(=O)N(Cc2ccc(C(=O)O)cc2)c2nc3ccc(NC(=O)C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: VSKMXQVCZULPKO-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling using relaxed pNO1 as substrate measured after 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 547.38, ALogP 4.81, HBA 6, HBD 4, PSA 152.69, QED 0.25
Compound (SMILES): CO[C@H]1C[C@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN6CCCCC6)nc5)cc4c32)C1
InChIKey: QBXNJMCSVGEQDI-YHBQERECSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 501.63, ALogP 4.55, HBA 8, HBD 0, PSA 74.41, QED 0.33
Compound (SMILES): CC1=C/C(=N\OC(=O)c2ccc(CNC(=O)CCc3cn(CCCCCCOCCOCCNC(=O)[C@H](C)CCC4C5CC6CC(C5)CC4C6)nn3)cc2C)C(C)=CC1=O
InChIKey: WBVNIKHIIDHMKH-XKFUUNAUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) (37 to 345 residues) expressed in Escherichia coli BL21 (DE3) incubated for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 827.08, ALogP 7.02, HBA 11, HBD 2, PSA 163.1, QED 0.05
Compound (SMILES): CN(C)CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4ccccc4F)ccc(c23)C1=O
InChIKey: QXRPTSOBCUSTEJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant PLK1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 455.51, ALogP 2.62, HBA 5, HBD 1, PSA 86.79, QED 0.55
Compound (SMILES): CC(=O)c1ccc2c(c1)CCN2c1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: CWRJXVHWGUOFNA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 393.45, ALogP 2.38, HBA 8, HBD 0, PSA 82.25, QED 0.64
Compound (SMILES): C[C@H]1CN(C2CCN(c3ncccc3F)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: FZHVLPHRKGHOPX-JXFKEZNVSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(pyridin-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 403.93, ALogP 4.17, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): O=C(Cc1ccccn1)Nc1cccc(/C=C/c2ccc(NC(=O)NCC3CCOCC3)cc2)c1
InChIKey: IODWOBIUCMOQJZ-BQYQJAHWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 4.02 nM (pChEMBL 8.399999618530273)
Descriptors: MW 470.57, ALogP 4.98, HBA 4, HBD 3, PSA 92.35, QED 0.4
Compound (SMILES): COc1ccc(-n2cc(-c3ccc(NC(=O)c4cc(C)cs4)cc3)nn2)cc1
InChIKey: BFXRVFCMWBETBH-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Induction of his-tagged human alpha-Synuclein fibril depolymerization measured for 1 day by ThT fluorescence assay
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 390.47, ALogP 4.57, HBA 6, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): COc1ncc(-c2cc(OCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1F
InChIKey: XLOXTXXFLHSKFJ-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 incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 509.54, ALogP 5.56, HBA 7, HBD 2, PSA 112.25, QED 0.28
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2ccc(OC(=O)[C@H](CO)NC(=O)OCc3ccccc3)cc2)C(=O)N1
InChIKey: CEPVEUFSDLTPSR-QTWIXLPOSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 479.45, ALogP 1.18, HBA 8, HBD 4, PSA 160.13, QED 0.19
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4c(Cl)cccc34)nn2)nc(N)n1
InChIKey: LBNIEUCXQWFRHQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 1144 nM (pChEMBL 5.940000057220459)
Descriptors: MW 440.9, ALogP 4.35, HBA 7, HBD 2, PSA 122.09, QED 0.43
Compound (SMILES): COc1ccc2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(=O)oc2c1
InChIKey: ZLTFGXXRHRIKSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 797.4 nM (pChEMBL 6.099999904632568)
Descriptors: MW 402.43, ALogP 1.42, HBA 6, HBD 2, PSA 128.7, QED 0.6
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1cccc(Br)n1
InChIKey: XCVTZSUJUWYMDU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 434.33, ALogP 4.33, HBA 4, HBD 2, PSA 80.32, QED 0.64
Compound (SMILES): CNc1ncnc2[nH]c(C3CCCCC3)cc12
InChIKey: YNOJRTMCNYGROI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 230.31, ALogP 3.05, HBA 3, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): NC1CCc2cc(Cl)ccc2-n2c1nnc2[C@H]1CC[C@H](Oc2ccccn2)CC1
InChIKey: YQHWWYDCVBLHAR-KSVBBAIVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.92, ALogP 4.37, HBA 6, HBD 1, PSA 78.85, QED 0.69
Compound (SMILES): CCOc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OCC)cc2)cc1
InChIKey: SIHWTOHACOGWLF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 367.4, ALogP 4.43, HBA 5, HBD 1, PSA 81.79, QED 0.63
Compound (SMILES): O=C1OC(CCCN2CCN(C(=O)c3cc4cccnc4[nH]3)CC2)c2ccccc21
InChIKey: OIVPRKILINPPNY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 49.73 nM (pChEMBL 7.300000190734863)
Descriptors: MW 404.47, ALogP 3.01, HBA 5, HBD 1, PSA 78.53, QED 0.66
Compound (SMILES): C[C@@H](Nc1c[nH]c(=O)c(C(=O)Nc2cnn(C3CCNCC3)c2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: WMRDTDQLNOWWIR-GFCCVEGCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) by ELISA
Measurement: IC50 = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 493.37, ALogP 4.37, HBA 6, HBD 4, PSA 103.84, QED 0.38
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCC(=O)OCC(=O)[C@@]3(O)[C@H](C)C[C@H]4C5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]43C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: FPOJWMDYLDLVAF-AZRGTXEJSA-N
Target: Pyruvate carboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P11498
Assay: Inhibition of pyruvate carboxylase (unknown origin) by NADH-malate dehydrogenase based spectrophotometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1238.58
Compound (SMILES): C[C@@H](Nc1ccnc2cnc(N3CCC(O)CC3)cc12)c1cccc(C(F)F)c1F
InChIKey: SSBLSQBAYIUCDQ-CYBMUJFWSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 416.45, ALogP 4.84, HBA 5, HBD 2, PSA 61.28, QED 0.62
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)n(C2CCCCC2)n1
InChIKey: VJTUVAVBYKPYRV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 537.67, ALogP 7.34, HBA 6, HBD 5, PSA 128.34, QED 0.15
Compound (SMILES): O=C1NC(=O)C(CNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)(c2ncsc2C(F)(F)F)N1
InChIKey: PPCJDXZMNDQMAD-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 528.43, ALogP 4.31, HBA 5, HBD 3, PSA 100.19, QED 0.34
Compound (SMILES): COCCn1cc(-c2cccc(C)c2)c(=O)c2c(Nc3ccc(Oc4ccnc5cc(OCC(C)(C)O)ccc45)c(F)c3)nccc21
InChIKey: RBGSTRWPZHSCTD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) by FRET based Z'-LYTE assay
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 634.71, ALogP 7.39, HBA 9, HBD 2, PSA 107.73, QED 0.15
Compound (SMILES): CN1CCCN(C)c2nc(ncc2C(F)(F)F)Nc2cc(ccc2OC2CC2)C1=O
InChIKey: YQFQMFIEKMQHLL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 421.42, ALogP 3.69, HBA 6, HBD 1, PSA 70.59, QED 0.8
Compound (SMILES): CC(=O)N1CCC[C@H]2[C@@H]3CCc4cc(OCCCN5CCC[C@H]5C)ccc4[C@H]3CC[C@@]21C
InChIKey: NPYJEKOXUQEZQM-ORCCPLEHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human Histamine H3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation analyzer
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 438.66, ALogP 5.4, HBA 3, HBD 0, PSA 32.78, QED 0.58
Compound (SMILES): COc1cc(OC)cc(-c2ccc3ncncc3c2)c1
InChIKey: PPOYWSAPPLTZDG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged cytoplasmic domain human FGFR4 (460 to 802 residues) expressed in Escherichia coli BL21 (DE3) using CSox as substrate incubated for 240 mins in presence of ATP by hotspot assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): N#C[C@H](CCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccncc1
InChIKey: DJQFYOTZQBZYDB-GOTSBHOMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 418.54, ALogP 3.79, HBA 4, HBD 2, PSA 94.88, QED 0.65
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)Nc1ccc(C(=O)N2CCN(C(=O)[C@@H](N)CN)CC2)cc1
InChIKey: GJRRGDLZVFXOFI-XMZZPRPSSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 assessed as enzyme activity by measuring fluorescence using fluorogenic peptide substrate
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 981.45, ALogP 0.85, HBA 12, HBD 8, PSA 305.42, QED 0.08
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl
InChIKey: TVRGSVQGWXYCGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: BRAF V600E and V600K Enzyme Assay: A competitive displacement assay was configured for B-Raf that monitors the amount of a fluorescently-tagged tracer bound to B-Raf via TR-FRET from an anti-tag Eu-labeled antibody also bound to B-Raf. For full-length FLAG-tagged B-Raf(V600E), the assay mixtures consisted of 25 mM K+HEPES, pH 7.4, 10 mM MgCl2, 0.01% Triton X-100, 1 mM DTT, 2% DMSO (from compound), 50 nM Tracer 1710 (ThermoFisher, PR9176A), 0.5 nM Eu anti-FLAG (M2)-cryptate Ab (Cisbio, 61FG2KLB) and 5 nM full-length, N-terminally FLAG-tagged B-Raf(V600E) (Origene Technologies, TP700031. When B-Raf(V600K) was assayed, the following substitutions were made: 15 nM Tracer 178 (ThermoFisher, PV5593), 2 nM Eu-anti-GST Ab (ThermoFisher, PV5595) and 5 nM N-terminally GST-tagged B-Raf(V600K) (331-end, SignalChem, B08-12DG). Compounds were typically diluted in DMSO across an 11-point dosing range created using a 3-fold serial dilution protocol at a top dose of 10 μM. The assay was run in 384-well, polystyrene, low-volume, non-treated, white microtiter plates (Costar 4512) in a final volume of 12 μL. Low control wells included 1 μM of a potent B-Raf inhibitor as a control.
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 438.91, ALogP 3.93, HBA 6, HBD 2, PSA 93.09, QED 0.61
Compound (SMILES): COc1cc(S(=O)(=O)C(F)F)c(OC)cc1CCN.Cl
InChIKey: OZKWNWCOIFYGFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 295.31, ALogP 1.2, HBA 5, HBD 1, PSA 78.62, QED 0.85
Compound (SMILES): CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(-c3ccc(Cl)cc3)s2)=C(O)C1
InChIKey: ATEAHQXGEFVDEE-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN in human HCT-116 cells
Measurement: IC50 = 25520 nM (pChEMBL 4.590000152587891)
Descriptors: MW 485.05, ALogP 7.55, HBA 5, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): NC(=O)Cc1nc2cc(OCc3cccc(Cl)c3)ccc2[nH]1
InChIKey: LNUMLHKFMIVFEX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B preincubated with compound for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 292.3 nM (pChEMBL 6.53000020980835)
Descriptors: MW 315.76, ALogP 2.82, HBA 3, HBD 2, PSA 81, QED 0.76
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3cccc(Cl)c23)cc1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: YXBAJAWZPVUBDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 542.85, ALogP 5.73, HBA 4, HBD 2, PSA 81.33, QED 0.34
Compound (SMILES): CCOc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: FLCGIYWIRFCVGF-CSBSLDSDSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 746.91, ALogP 5.37, HBA 7, HBD 4, PSA 144.09, QED 0.22
Compound (SMILES): C[C@@H]1C[C@H](Nc2nc(-c3c[nH]c4c(P(C)(C)=O)cccc34)c3sccc3n2)CN1
InChIKey: OLRSTHYDWBSQFT-OLZOCXBDSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 425.5, ALogP 4.25, HBA 6, HBD 3, PSA 82.7, QED 0.43
Compound (SMILES): O=C1c2cccc3c(S(=O)(=O)NCc4ccccc4)ccc(c23)C(=O)N1CCN1CCCC1
InChIKey: ZPYMAXDMYZERLG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant PLK1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 19190 nM (pChEMBL 4.71999979019165)
Descriptors: MW 463.56, ALogP 3.01, HBA 5, HBD 1, PSA 86.79, QED 0.54
Compound (SMILES): CN(C)c1ccc(/C=C2\N=C(c3ccccc3)N(c3ccc(C(=O)OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)C2=O)cc1
InChIKey: GFJJFULZQPBARZ-BRPDVVIDSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate measured after 45 mins in presence of ATP by microplate reader analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 623.69, ALogP 4.03, HBA 8, HBD 2, PSA 151.47, QED 0.21
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCN3CCOCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: BDUHGXNNDZFNEC-WFQBNLFASA-N
Target: Pyruvate carboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P11498
Assay: Inhibition of pyruvate carboxylase (unknown origin) by NADH-malate dehydrogenase based spectrophotometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 877.17, ALogP 3.13, HBA 13, HBD 7, PSA 199.87, QED 0.09
Compound (SMILES): CC(C)C(=O)Nc1ccc(OCC(F)(F)F)c(C(=O)NC(C)c2cccc(-c3nccs3)c2)c1
InChIKey: LKJFGMNTDZUKPY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.54, ALogP 5.84, HBA 5, HBD 2, PSA 80.32, QED 0.42
Compound (SMILES): CCc1nn(CC(=O)Nc2cccc(O)c2)c(=O)c2cc3sccc3n12
InChIKey: QQHSHZWMSKXYFO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as reduction in IL-1beta release preincubated with compound for 1 hrs followed by nigericin addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 368.42, ALogP 2.62, HBA 7, HBD 2, PSA 88.63, QED 0.58
Compound (SMILES): O=C(OCC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)c1ccccc1
InChIKey: ZCZCCDLSPIHGPC-NSOVKSMOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 579.69, ALogP 3.49, HBA 7, HBD 2, PSA 123.27, QED 0.35
Compound (SMILES): Clc1ccc2c(c1)CC(CN1CCOCC1)Cc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
InChIKey: ISKCROHZUSXEFV-XKWIUIDOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 494.04, ALogP 4.47, HBA 7, HBD 0, PSA 65.3, QED 0.52
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(C(C)C)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O
InChIKey: ALPPKGCBLNQPPI-REOBZTPWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 805.01, ALogP 6.89, HBA 11, HBD 4, PSA 181.31, QED 0.12
Compound (SMILES): NC(=O)c1cccc2cn(C(F)C(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)nc12
InChIKey: OFKOVCBQBRHPHJ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) measured after 1 hr incubation by microplate reader assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 451.38, ALogP 1.76, HBA 7, HBD 1, PSA 110.24, QED 0.61
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)NC3(C(=O)Nc4ccc(F)cc4)CCCCC3)c2c1
InChIKey: KPBUSIRIEAHNRR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 497.7 nM (pChEMBL 6.300000190734863)
Descriptors: MW 452.53, ALogP 4.5, HBA 3, HBD 4, PSA 95.25, QED 0.43
Compound (SMILES): C[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1C
InChIKey: ZWFNBQDEQCWLPP-AVRDEDQJSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61362
Assay: Binding affinity to mouse His-tagged CHI3L1 assessed as dissociation constant incubated for 10 mins by NT647 fluorescent dye based microscale thermophoresis assay
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 398.98, ALogP 3.95, HBA 4, HBD 0, PSA 22.61, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(CCCCN)CC1)C2
InChIKey: QRMWYXZCXRIJKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 360.5, ALogP 2.9, HBA 5, HBD 1, PSA 64.79, QED 0.72
Compound (SMILES): NC(=O)c1ccc(CNC(=O)c2ncc3nc(N4CCOCC4)ccc3c2O)cn1
InChIKey: SEBUYPMOZRRFFM-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 30 mins by HTS plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 408.42, ALogP 0.6, HBA 8, HBD 3, PSA 143.56, QED 0.56
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2[nH]c(C3=CCCCC3)cc12
InChIKey: DOXAPTHQEQXCFZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 318.42, ALogP 4.55, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): O=C1c2cccc3c(Br)ccc(c23)C(=O)N1Cc1ccc2ncccc2c1
InChIKey: JOMLIEYUMWZAOI-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 30.03 nM (pChEMBL 7.519999980926514)
Descriptors: MW 417.26, ALogP 4.95, HBA 3, HBD 0, PSA 50.27, QED 0.43
Compound (SMILES): COc1ccc(-c2cc(OCCCOc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cn1
InChIKey: FFUSUHXKNXZBJR-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 incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 535.6, ALogP 5.69, HBA 8, HBD 2, PSA 121.48, QED 0.17
Compound (SMILES): CCN1CCN(Cc2cc(NC(=O)Nc3ccc(C)c(NC(=O)c4cc(C)on4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: MGPWMNJVHWNMCI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using pEY as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.58, ALogP 5.34, HBA 6, HBD 3, PSA 102.74, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2coc3ccccc3c2=O)cc1
InChIKey: FMZOFCQVXMCFAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 4573 nM (pChEMBL 5.340000152587891)
Descriptors: MW 372.4, ALogP 1.41, HBA 5, HBD 2, PSA 119.47, QED 0.7
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(F)(F)F)=C\CC[C@@]1(C)O[C@@H]21
InChIKey: VWORSLREFZKKCO-OOCKOLEWSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 incubated for 40 mins by pyruvate kinase assay
Measurement: AC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 332.32, ALogP 3.28, HBA 4, HBD 0, PSA 48.06, QED 0.34
Compound (SMILES): COc1cc(CN2CCN(C)CC2)c(C=O)nc1NC(=O)Nc1cc(O[C@H](C)c2c(Cl)cncc2Cl)c(C#N)cn1
InChIKey: JYKCIPZBLJZTEX-MRXNPFEDSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His tagged FGFR4 (unknown origin) expressed in Escherichia coli (DE3) (NEB) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 599.48, ALogP 4.4, HBA 10, HBD 2, PSA 145.6, QED 0.34
Compound (SMILES): N#Cc1c(-c2ccccc2O)cc(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2)nc1N
InChIKey: ABUPGRQGEYNUGI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by discoverX kinome scan assay
Measurement: IC50 = 9760 nM (pChEMBL 5.010000228881836)
Descriptors: MW 432.44, ALogP 4.38, HBA 6, HBD 2, PSA 120.31, QED 0.46