lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)NC1CCCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: MHBBEPGMTPLJJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 504.64, ALogP 1.08, HBA 11, HBD 2, PSA 139.46, QED 0.5
Compound (SMILES): O=S(=O)(NC1CCCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: KHTDHNGZARZUHG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 600.58, ALogP 5.51, HBA 7, HBD 2, PSA 105.04, QED 0.29
Compound (SMILES): O=C(O)C[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4onc(-c5ccccn5)c4C(F)(F)F)n3)cc2)C1
InChIKey: YHBSXEKWVZPAAS-DNVCBOLYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 543.5, ALogP 4.69, HBA 9, HBD 2, PSA 138.61, QED 0.32
Compound (SMILES): CCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: ULQLIUHMFMGRIO-BLZQOCCISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in CHO-K1 cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: IC50 = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 459.67, ALogP 6.12, HBA 3, HBD 1, PSA 40.54, QED 0.54
Compound (SMILES): COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1
InChIKey: IECFTDZVPFLLGL-RDJZCZTQSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid in HBV infected in human HepG.2.2.15 cells assessed as reduction of HBV DNA incubated for 5 days by quantitative PCR analysis
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 478.48, ALogP 1.72, HBA 9, HBD 2, PSA 113.35, QED 0.6
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-n3ccnc3)o2)cc1OC
InChIKey: QDBAGSYNQOBNDU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition for 120 secs followed by L-AP4 addition and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 432.36, ALogP 4.51, HBA 8, HBD 0, PSA 84.43, QED 0.44
Compound (SMILES): N=C(N)c1ccc2cc(C(NC(=O)OCc3ccccc3)P(=O)(Oc3ccccc3)Oc3ccccc3)ccc2c1
InChIKey: JUUNVXPOVGCQLU-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6G7
Assay: Inhibition of Escherichia coli C-terminal His6-tagged ClpP expressed Escherichia coli SG1146a using Suc-LY-AMC as substrate preincubated for 10 mins followed by substrate addition and measured over 1 hr by fluorescence assay
Measurement: IC50 = 79700 nM (pChEMBL 4.099999904632568)
Descriptors: MW 565.57, ALogP 7.4, HBA 6, HBD 3, PSA 123.73, QED 0.09
Compound (SMILES): C[C@H](NC(=O)c1nc(-c2nccs2)sc1C1CC1)c1ccc(C(=O)NO)cc1
InChIKey: GVBDKSWKGOTDLU-JTQLQIEISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6/GST-tagged human HDAC1 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence based assay
Measurement: IC50 = 40.92 nM (pChEMBL 7.389999866485596)
Descriptors: MW 414.51, ALogP 3.75, HBA 7, HBD 3, PSA 104.21, QED 0.42
Compound (SMILES): CCc1cccc(NC(=O)c2cncc(N3CC4CC(C3)N4)c2)c1
InChIKey: MDGVMKLLRUZDLB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 322.41, ALogP 2.45, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): O=C(O)c1[nH]c(-c2ccc(Oc3ccccc3)cc2)cc(=O)c1O
InChIKey: SNKLBLTWAWXQCH-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus RNA-dependent RNA polymerase PA N-terminal endonuclease using [6-FAM]AATCGCAGGCAGCACTC[TAM] substrate and measured over 45 mins by fluorescence based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 323.3, ALogP 3.24, HBA 4, HBD 3, PSA 99.62, QED 0.68
Compound (SMILES): C=CCCSC[C@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC
InChIKey: WHILTVWSWFQGBP-ZDUSSCGKSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR2 in mouse RAW264.7 cells assessed as PAM3CSK4-induced NO production measured after 24 hrs by Griess assay
Measurement: IC50 = 27320 nM (pChEMBL 4.559999942779541)
Descriptors: MW 383.47, ALogP 2.29, HBA 7, HBD 1, PSA 83.09, QED 0.36
Compound (SMILES): O=C(O)c1ccc(-n2cc(-c3ccccc3)nn2)cc1
InChIKey: UEJIGEURQXSXJD-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: Inhibition of fluorescent labelled LBS2 DNA binding to human herpesvirus 8 C-terminal His-tagged LANA oligomerization deficient mutant DBD (1008 to 1146 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 60 mins followed by fluorescent labelled LBS2 addition and measured after 90 mins by fluorescence polarization assay
Measurement: IC50 = 232000 nM (pChEMBL 3.630000114440918)
Descriptors: MW 265.27, ALogP 2.63, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1
InChIKey: ABPSPQITFLVJSN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 458.47, ALogP 4.46, HBA 6, HBD 2, PSA 106.87, QED 0.4
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)ccc1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: GRJOAOUKNDQSQZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 403.45, ALogP 5.73, HBA 6, HBD 1, PSA 94.62, QED 0.46
Compound (SMILES): CC(O[C@H]1CC[C@]2(CC1)COC(C)(C)C2)c1nc(-c2ccc(CC(=O)N(C)C)c(F)c2)no1
InChIKey: KIRJNFOFJFJCJS-UTCJHOIFSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at recombinant human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation measured after 30 mins
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 459.56, ALogP 4.71, HBA 6, HBD 0, PSA 77.69, QED 0.62
Compound (SMILES): O=C(COc1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: ICMZNIVXFUZDRI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 359.36, ALogP 2.46, HBA 5, HBD 0, PSA 75.92, QED 0.61
Compound (SMILES): CCCCN1CCC2(CCC(c3cccs3)(N(C)C)CC2)C1
InChIKey: JZDAXBWFVCWENT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin/orphanin FQ from recombinant ORL1 receptor (unknown origin) expressed in CHO cell membranes measured after 1 hr by scintillation counter method
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 320.55, ALogP 4.57, HBA 3, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: HMVPPMAGBLWBOP-ORTACBATSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 2121.35
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: OCVCODWDARDHJB-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 431.53, ALogP 3.16, HBA 6, HBD 4, PSA 111.38, QED 0.28
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C[C@@H]5CN(C)CCO5)c(NC(C)(C)C)nc34)[nH]c21
InChIKey: BZUBDLKATGBRRF-CABCVRRESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins followed by biotinylated BAD addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 464.57, ALogP 2.74, HBA 7, HBD 3, PSA 104.28, QED 0.55
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(CCN3CCCC3)CC2)c(Nc2ccc(OCN3CCCC3)cc2)c1)N1CCC(CCN2CCCC2)CC1
InChIKey: LPCWQWNRCGWRFC-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Binding affinity to recombinant human N-terminal His-tagged SPIN1 (50 to 262 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 684.97, ALogP 6.54, HBA 7, HBD 1, PSA 71.6, QED 0.26
Compound (SMILES): C[C@H]1O[C@]2(OCc3ccc(Cc4ccc(-c5ccccn5)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BHAAPQXDGDSKME-HMXWYGJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human full length SGLT2 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 425.51, ALogP 2.59, HBA 7, HBD 3, PSA 92.04, QED 0.6
Compound (SMILES): Nc1ncnc2c1c(Sc1nccs1)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: CPUVUVDHLPFNAU-XLPZGREQSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 445.51, ALogP -0.12, HBA 13, HBD 3, PSA 181.36, QED 0.46
Compound (SMILES): O=C(NCc1ccncc1F)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: VPNPSZPSDXLPGB-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.48, ALogP 2.82, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2cccc(N3CCOCC3)c2)c(OC)c1
InChIKey: IWIOWTWLOWFTPW-VOTSOKGWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human MCF7/Dox cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 12.5 uM after 48 hrs by MTT assay (Rvb = 51.19 +/- 0.95 microM)
Measurement: IC50 = 18750 nM (pChEMBL 4.730000019073486)
Descriptors: MW 369.42, ALogP 3.14, HBA 6, HBD 1, PSA 68.23, QED 0.62
Compound (SMILES): CNc1cc(Oc2ccccc2)nc(N)n1
InChIKey: QSEUPMJBKQHCBE-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 216.24, ALogP 1.89, HBA 5, HBD 2, PSA 73.06, QED 0.82
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(OC(F)(F)F)cc12
InChIKey: GRSQXDFCYGJDMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki = 3311 nM (pChEMBL 5.480000019073486)
Descriptors: MW 295.26, ALogP 3.95, HBA 3, HBD 1, PSA 42.84, QED 0.79
Compound (SMILES): FC(F)(F)[C@@H]1CN(c2nc(-c3ccncc3)nc3cnccc23)CCN1
InChIKey: NCWUWMQIMGPXQR-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 1 hr in presence of Fluo-SGKtide substrate by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 360.34, ALogP 2.43, HBA 6, HBD 1, PSA 66.83, QED 0.76
Compound (SMILES): O=c1cc(NCCCN2CCN(c3nccc4ccc(F)cc34)CC2)c2c(o1)CCS(=O)(=O)C2
InChIKey: RLIMKAAJGCMTSO-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 52500 nM (pChEMBL 4.28000020980835)
Descriptors: MW 486.57, ALogP 2.42, HBA 8, HBD 1, PSA 95.75, QED 0.53
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(C3CCCCC3)n2)c1
InChIKey: PJHOCNCEKHEOID-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.54, ALogP 5.3, HBA 5, HBD 2, PSA 84.22, QED 0.56
Compound (SMILES): COc1ccc(Cc2ccc(-c3csc(N)n3)cc2)cc1
InChIKey: GGCCOFFVKJCRKJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Activation of N-terminal (His)6 and Xpress-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as increase in aminopeptidase activity by measuring p-nitroanilide release using L-Alanine-p-nitroanilide incubated for 10 mins by UV plate reader based assay
Measurement: AC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 296.4, ALogP 3.99, HBA 4, HBD 1, PSA 48.14, QED 0.79
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCCC(=O)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: QQODMJRPCBCHDU-PCZBOVPISA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1694.97
Compound (SMILES): CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: ZJOIBGIXHPXCSY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in CHO cells assessed as as inhibition of capsaicin-induced calcium uptake incubated for 5 mins in presence of 45Ca2+ by liquid scintillation counter
Measurement: EC50 = 85.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 635.73, ALogP 5.36, HBA 5, HBD 3, PSA 93.78, QED 0.26
Compound (SMILES): COc1ccc(C(=O)O)cc1S(=O)(=O)N(C)c1cc(C(F)(F)F)ccc1N1CCCCC1
InChIKey: NOASDKSTYOVNJF-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Activation of recombinant human C-terminal His6-tagged ERAP1 expressed in baculovirus infected BTA-TN-5B1-4 insect cells using L-AMC as substrate measured after 1 hr by fluorescence assay
Measurement: AC50 = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 472.49, ALogP 4.23, HBA 5, HBD 1, PSA 87.15, QED 0.68
Compound (SMILES): Cc1ncc(-c2cccc(Cl)c2-c2cc3cnc(N)nc3nc2N2C[C@@H]3[C@@H](N)[C@@H]3C2)s1
InChIKey: CINSALQQASTTDE-QWHZDKJVSA-N
Target: Biotin carboxylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: P37798
Assay: Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells using biotin as substrate by spectroscopic analysis
Measurement: IC50 <= 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 449.97, ALogP 3.75, HBA 8, HBD 2, PSA 106.84, QED 0.49
Compound (SMILES): C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4ccccc4C3)c3cc(Br)ccc32)C1
InChIKey: XXLAUVPHGYKZNQ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Coupled Nucleotide Exchange Assay (20 hours): Purified GDP-bound KRAS protein (aa 1-169), containing both G12C and C118A amino acid substitutions and an N-terminal His-tag, was pre-incubated in assay buffer (25 mM HEPES pH 7.4, 10 mM MgCl2, and 0.01% Triton X-100) with a compound dose-response titration for 20 hours. Following compound pre-incubation, purified SOS protein (aa 564-1049) and GTP (Roche 10106399001) were added to the assay wells and incubated for an additional 30 min (for 5 min compound pre-incubation) or 1 hour (for 2 hour compound pre-incubation). To determine the extent of inhibition of SOS-mediated nucleotide exchange, purified GST-tagged cRAF (aa 1-149), nickel chelate AlphaLISA acceptor beads (PerkinElmer AL108R), and AlphaScreen glutathione donor beads (PerkinElmer 6765302) were added to the assay wells and incubated for 10 minutes. The assay plates were then read on a PerkinElmer EnVision Multilabel Reader, using AlphaScreen® technology, and data were analyzed using a 4-parameter logistic model to calculate IC50 values.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 521.42, ALogP 3.12, HBA 4, HBD 1, PSA 74.65, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)CSc2n[nH]c(-c3ccccc3O)n2)c1C
InChIKey: WHBHHAKSCKVYCJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant human His-tagged PDK1 expressed in Escherichia coli using PDH E1 as substrate measured after 30 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 354.44, ALogP 3.52, HBA 5, HBD 3, PSA 90.9, QED 0.61
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1[C@@H](O)[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)C1(F)F)Oc1ccccc1
InChIKey: XVCXYQQVNUZWCD-ZLEDPVTFSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human placental SAH hydrolase expressed in Escherichia coli JM109 using SAH as substrate preincubated for 10 mins followed by SAH addition and measured after 20 mins by DNTB reagent-based spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 547.45, ALogP 1.2, HBA 10, HBD 4, PSA 169.18, QED 0.25
Compound (SMILES): Cn1cc(-c2ccn3c(C(=O)N[C@@H]4CCN(C#N)C4)cnc3c2)cn1
InChIKey: RNBOEKKJFQPIES-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 335.37, ALogP 1.02, HBA 7, HBD 1, PSA 91.25, QED 0.72
Compound (SMILES): CSc1ncnc2c1c1ccn(C)c1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BWMKJWSKHIGHNS-ORXWAGORSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human ADK using [3H]-adenosine as substrate after 20 mins by TLC scanner-based analysis relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.4, ALogP 0.26, HBA 9, HBD 3, PSA 105.56, QED 0.46
Compound (SMILES): CCCCC1NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: UYMPRUVQZWLHPX-PVSFPCELSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using 0.5 nM tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 2891.43
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(CCCO)nn1
InChIKey: RFSXIPRAZZPVFM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human C-terminal His6-tagged ERBB2 (676 to end residues) expressed in baculovirus infected sf21 cells using poly(Glu, Tyr) 4:1 as substrate
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 497.92, ALogP 3.84, HBA 9, HBD 3, PSA 127.08, QED 0.28
Compound (SMILES): CCCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nc2ccccc2o1
InChIKey: WEFILENRRMUMNI-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as reduction in chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by chemerin addition
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 438.54, ALogP 5.87, HBA 6, HBD 1, PSA 83.73, QED 0.29
Compound (SMILES): Nc1cccc(S(=O)(=O)[N-][N+](=O)[O-])c1.[Ag+]
InChIKey: KSIQFYQTAYFXEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 54700 nM (pChEMBL 4.260000228881836)
Descriptors: MW 216.2, ALogP 0.52, HBA 5, HBD 1, PSA 117.4, QED 0.45
Compound (SMILES): CCCc1[nH]c2nc(N)nn2c(=O)c1Cc1cccc(Cl)c1
InChIKey: YGCYLRKREUXYIK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 317.78, ALogP 2.2, HBA 5, HBD 2, PSA 89.07, QED 0.77
Compound (SMILES): COc1ccc(-c2coc3cc(OCCN4C(=O)c5ccccc5C4=O)ccc3c2=O)cc1
InChIKey: KHKJAKSQYBCLMQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE using acetylthiocholine iodide as substrate measured after 30 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 441.44, ALogP 4.14, HBA 6, HBD 0, PSA 86.05, QED 0.42
Compound (SMILES): CN(Cc1cc2c(=O)[nH]c(N)nc2[nH]1)C(=O)c1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs1
InChIKey: GHZDKQBNOKFVJN-NSHDSACASA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 476.47, ALogP 0.21, HBA 8, HBD 6, PSA 211.57, QED 0.25
Compound (SMILES): CC(C)c1cc(/C=C2\Sc3ncccc3C2=O)c(Br)cc1O
InChIKey: YSOLFAVMEVXRJV-CHHVJCJISA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 376.28, ALogP 5, HBA 4, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CCOP(=O)(OCC)C1(c2ccccc2)N=CC2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)C21
InChIKey: YHEYAZQEOLSQKE-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 494.41, ALogP 5.01, HBA 6, HBD 0, PSA 85.27, QED 0.4
Compound (SMILES): O=C(CCc1ccc2[nH]c(=O)oc2c1)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1
InChIKey: RXQRKTRNQXXVJE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant full length human C-terminal His-tagged autotaxin expressed in human 293E cells assessed as choline release using lysophosphatidylcholine as substrate after 1 hr by Amplex red fluorescence assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 455.52, ALogP 3.01, HBA 6, HBD 2, PSA 104.12, QED 0.48
Compound (SMILES): O=S(=O)([O-])c1cc(O)c2cccc(/N=N/c3cccc4c(O)cc(S(=O)(=O)[O-])cc34)c2c1.[Na+].[Na+]
InChIKey: UBECMJDBHUKTQC-ZPZFBZIMSA-L
Target: Dual specificity protein phosphatase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16690
Assay: Inhibition of N-terminal hexa-histidine-tagged wild type DUSP5 phosphatase domain (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 90 mins in presence of Triton-X100 by pNPP phosphatase assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 474.47, ALogP 4.31, HBA 8, HBD 4, PSA 173.92, QED 0.25
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)CO)c3)c2cc1C1=CCN(C(C)=O)CC1
InChIKey: BEEKEUHIOTVZFH-MRXNPFEDSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 496.56, ALogP 4.84, HBA 6, HBD 2, PSA 87.58, QED 0.49
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(-c3cnn(C4CCNCC4)c3)ccc2n1
InChIKey: AVFFOPWAAFEDSK-MRXNPFEDSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 480.54, ALogP 5.92, HBA 6, HBD 2, PSA 67.66, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: UVXQXBTUMNLMOJ-BMROXBPNSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 2562.94
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O)C(C)C)C(C)C
InChIKey: AAJIJKVHOAORCY-LTNMWNPQSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1501.75
Compound (SMILES): O=C(Nc1ccc2c(=O)n(O)c(=O)[nH]c2c1)c1cccc(F)c1
InChIKey: WHGIDLLTXMFIHI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity expressed in Escherichia coli using 32P-labeled template 31Trna RNA and DNA oligonucleotide 21P
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 315.26, ALogP 1.32, HBA 5, HBD 3, PSA 104.19, QED 0.62
Compound (SMILES): COc1ccc2cc(C(=O)Nc3cc(C)[nH]n3)cnc2c1
InChIKey: BXWBGOLZOPBBPE-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 282.3, ALogP 2.53, HBA 4, HBD 2, PSA 79.9, QED 0.77
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccn(-c4ccccc4)n3)c1=O)COC2
InChIKey: PJUTZCGTXMXRLP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human HIF-PHD2 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 410.39, ALogP 0.63, HBA 8, HBD 3, PSA 135.68, QED 0.54
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)c2ccc(CN3CCC3)cc2)CC1)c1cc(C2CC2)on1
InChIKey: RIGDNKZOWGMEFG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 444.56, ALogP 2.34, HBA 6, HBD 1, PSA 95.75, QED 0.7
Compound (SMILES): CC(C)NC1CN(c2ccnc(N)n2)C1.O=C(O)/C=C/C(=O)O
InChIKey: GLYJXSDXEMPUFA-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human H3R expressed in HEK293T cells incubated for 2 hrs by microbeta scintillation counting analysis
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 207.28, ALogP 0.25, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): CCCC1C(C(=O)Nc2cc(OC)ccc2Cl)=C(C)NC2=C1C(=O)CCC2
InChIKey: TVBFFVDMWQOGLF-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 388.9, ALogP 4.59, HBA 4, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1cc(C2=CCOCC2)cnc1Cl
InChIKey: PGVPPOVJVOILFT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 288.76, ALogP 1.91, HBA 4, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): C=CC(=O)N1CCC(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)CC1.O=C(O)C(F)(F)F
InChIKey: MNGXWBURJCXWJK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.3, ALogP 2.88, HBA 4, HBD 3, PSA 107.19, QED 0.63
Compound (SMILES): CC(C)CCc1ncc2c(N)nc3ccccc3n12
InChIKey: GSQQNLUPJKCLGU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue cells assessed as inhibition of CL264-induced NFkappaB activation after 24 hrs using qunati-blue reagent by SEAP reporter gene-based spectrophotometric method
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 254.34, ALogP 3.05, HBA 4, HBD 1, PSA 56.21, QED 0.78
Compound (SMILES): Cn1nnnc1N1CCC(NC(=O)c2cnc3cc(OC(F)(F)F)ccc3c2)CC1
InChIKey: LXBBSPOGIFDDGJ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 421.38, ALogP 2.06, HBA 8, HBD 1, PSA 98.06, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: OUAQDSRODQVGCE-MMAQKVFFSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 3726.25
Compound (SMILES): CC1(C(=O)O)CCN(c2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)CC1
InChIKey: VMJVFCJARTVPOG-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 447.93, ALogP 5.03, HBA 5, HBD 2, PSA 95, QED 0.46
Compound (SMILES): CN1C(=O)S/C(=C\c2cc3cc[nH]c3c(F)c2Br)C1=O
InChIKey: ILHRONFMVJFECT-YVMONPNESA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.19, ALogP 3.74, HBA 3, HBD 1, PSA 53.17, QED 0.79
Compound (SMILES): C/C(=C/CCn1cc(CC(C)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1)CC/C=C(\C)CO.[Na+].[Na+].[Na+].[Na+]
InChIKey: CMTDJZGPYKTRIM-NSCZPZIUSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGDPS (unknown origin) using [14C] IPP and FPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min by scintillation counting method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 437.37, ALogP 1.95, HBA 6, HBD 5, PSA 166, QED 0.26
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2C(F)(F)F)CC1)c1ccc(-c2ccsc2)cc1
InChIKey: RSQYYIMQKSBFSO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from human dopamine D3 receptor expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 487.59, ALogP 5.77, HBA 4, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C\c1ccccn1
InChIKey: PEKXXQTUNQCFJQ-XYOKQWHBSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.14, ALogP 3.34, HBA 2, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): Nc1ccc(-c2c[nH]c3nc(Nc4ccc(N5CCOCC5)cc4)nc(Oc4ccccc4)c23)cc1
InChIKey: TYJKWQLFIQQBAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of kinase tracer 236 binding to recombinant full length GST-tagged human ITK cytoplasmic domain expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.56, ALogP 5.58, HBA 7, HBD 3, PSA 101.32, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)COC(=O)c2cnc(Cl)c(Cl)c2)n(-c2ccccc2)n1
InChIKey: NSVWWWFFKLWOOA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA kinase domain (441-796 residues) expressed in baculovirus expression system incubated with enzyme/ATP mixture for 20 mins by HTRF assay
Measurement: IC50 = 775.2 nM (pChEMBL 6.110000133514404)
Descriptors: MW 447.32, ALogP 4.67, HBA 6, HBD 1, PSA 86.11, QED 0.45
Compound (SMILES): COc1ccc(C(=O)O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
InChIKey: IXAPCYKVLYGBPQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium hominis
UniProt: A0A0S4TER9
Assay: Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 433.42, ALogP 2.38, HBA 6, HBD 5, PSA 163.19, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: KHSGGZBFJBOFCM-LKKQHOCNSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 4098.86
Compound (SMILES): COc1cccc(OC)c1Cc1cc(C)nn(CC(=O)Nc2ccc(Cl)cc2)c1=O
InChIKey: QZXNEBXLWBNQTM-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 427.89, ALogP 3.45, HBA 6, HBD 1, PSA 82.45, QED 0.62
Compound (SMILES): CCN1CCC(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1
InChIKey: ISNCUGBBKOYUFB-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 421.54, ALogP 4.37, HBA 5, HBD 1, PSA 67.48, QED 0.58
Compound (SMILES): Fc1cc2nc(-c3cncnc3C(F)F)n(C3CC3)c2cc1F
InChIKey: QHPINDLOANZODP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 using deoxycorticosterone as substrate incubated for 90 mins by cell-based HPLC analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 322.27, ALogP 4.04, HBA 4, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): O=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccccc1O
InChIKey: FNTHJTUPRVAXFZ-UHFFFAOYSA-N
Target: D-alanine--D-alanine ligase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q47758
Assay: Inhibition of Enterococcus faecalis JH2-2 C-terminal 6His-tagged DdlB expressed in Escherichia coli LMG194 preincubated for 30 mins followed by substrate addition and measured after 20 mins by Biomol Green reagent assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 356.23, ALogP 3.33, HBA 3, HBD 4, PSA 73.39, QED 0.49
Compound (SMILES): COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)Cc1nc2cc(Cl)ccc2[nH]1
InChIKey: JOGBGQTUAAIBBB-HVCNVCAESA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 666.09, ALogP 2.12, HBA 8, HBD 6, PSA 216.88, QED 0.1
Compound (SMILES): Cc1cc(NC(=O)Cc2cccc(-c3ccccc3)c2)n(C2CCCCC2)n1
InChIKey: UVHQOMMXNAHCMI-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 373.5, ALogP 5.54, HBA 3, HBD 1, PSA 46.92, QED 0.64
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NC=O)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KRGVGXOQWKCFDW-HYPLIVHBSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 3865 nM (pChEMBL 5.409999847412109)
Descriptors: MW 695.82, ALogP 0.96, HBA 8, HBD 7, PSA 201.85, QED 0.11
Compound (SMILES): O=C(CCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCNC(=O)CCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O
InChIKey: FYIWWDWHVIMDPC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotinylated Bim peptide (81 to 106 residues) binding to His-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) cells preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 = 15120 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1023.02
Compound (SMILES): CC(C)c1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1
InChIKey: RRZDZCQQAMZZMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of N-terminal GST-tagged recombinant human KDM4B (1 to 500 residues) expressed in baculovirus infected Sf9 insect cells assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 442.57, ALogP 4.05, HBA 6, HBD 1, PSA 79.7, QED 0.49
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccsc3)cs2)cc1
InChIKey: XWYQVNDNBBNJNY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human GST-tagged CK2alpha in presence of ATP by radiometric kinase assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 302.38, ALogP 4.31, HBA 5, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): CC(C)Oc1ccc(-c2cc(C(=O)NN)c(=O)[nH]n2)cc1[N+](=O)[O-]
InChIKey: FZXPBDNUYORGIK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation preincubated for 5 mins followed by xanthine addition and measured after 20 mins by spectrophotometry
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 333.3, ALogP 0.74, HBA 7, HBD 3, PSA 153.24, QED 0.32
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccc(-n4ccnc4)cc3)C2)cc1OC
InChIKey: YMVLHMIOQCSJQW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 390.44, ALogP 3.59, HBA 6, HBD 0, PSA 68.95, QED 0.67