lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@@]12CCC[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: IWNLIUUGJPKDCB-GRGSLBFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human MOR expressed in CHO cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 315.41, ALogP 2.61, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIKey: HXSLFSSMZJUPFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 97.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 336.33, ALogP 1.89, HBA 5, HBD 3, PSA 144.43, QED 0.58
Compound (SMILES): Cc1cc(-c2c3ccccc3[n+](C)c3ccccc23)cc(C)c1O.F[B-](F)(F)F
InChIKey: BAGSXLUDVYKVIC-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.41, ALogP 4.81, HBA 1, HBD 1, PSA 24.11, QED 0.4
Compound (SMILES): C[C@H](Nc1nn(C)c(=O)n(C)c1=O)[C@H](c1ccc(S(=O)(=O)c2ccccc2)cc1)N(C)C
InChIKey: LIBRBDZWCDLREN-HNAYVOBHSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Displacement of biotinylated small molecule ligand from His/FLAG-tagged PCAF bromodomain (719 to 832 residues) (unknown origin) after 15 mins by AlphaLisa method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 457.56, ALogP 1.42, HBA 9, HBD 1, PSA 106.3, QED 0.57
Compound (SMILES): CCS(=O)(=O)c1ccc(OCC2CC2(F)F)c(-c2cn(C)c(=O)c3[nH]c(C#CCN(C)C)cc23)c1
InChIKey: GYXDBZSTIOVMLS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 2 (E352 to E168 residues) (unknown origin) after 1 hr by TR-FRET assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 503.57, ALogP 3.27, HBA 6, HBD 1, PSA 84.4, QED 0.5
Compound (SMILES): CCOc1cc(CN2CC3(CC(N4CCC(C(=O)O)C4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1.Cl
InChIKey: FWTACYVVURLFSR-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 497.57, ALogP 3.98, HBA 7, HBD 1, PSA 83.83, QED 0.59
Compound (SMILES): OCc1cc2nc(N3CCOCC3)nc(N3CCOCC3)c2s1
InChIKey: GLFPUHMSENBNSW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 336.42, ALogP 0.86, HBA 8, HBD 1, PSA 70.95, QED 0.89
Compound (SMILES): Cc1nc2ccc(-c3ccc(CN4CCC[C@H]4CO)cc3)cc2n1C[C@H]1CCCO1
InChIKey: WQSNRUPTXRLHMZ-XZOQPEGZSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in S1P formation using sphingosine as substrate after 1 hr by FITC-based caliper assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.54, ALogP 4.15, HBA 5, HBD 1, PSA 50.52, QED 0.67
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1[C@@H]2CC[C@@H]1CC(c1cccc(O)c1)C2
InChIKey: LUWXMSPBOPXLBZ-WOJBJXKFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 404.51, ALogP 4.18, HBA 4, HBD 1, PSA 60.85, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)c(C#N)c2)cc1
InChIKey: SVYSQZOKEPJKPJ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant GST-tagged Lp-PLA2 (47 to 429 residues) expressed in Escherichia coli Rosetta(DE3) pLysS using 2-thio-PAF as substrate preincubated for 30 min followed by substrate addition measured every minute for 10 mins by DNTB reagent based assay
Measurement: IC50 = 2477 nM (pChEMBL 5.610000133514404)
Descriptors: MW 407.45, ALogP 4.11, HBA 5, HBD 2, PSA 108.29, QED 0.64
Compound (SMILES): O=C(O)C1CCC2(CC1)CCN(c1ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cn1)CC2
InChIKey: IWTZCNKFNNXTRL-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 458.48, ALogP 5.51, HBA 4, HBD 2, PSA 82.11, QED 0.54
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(-c3ccc(CO)cc3)c12
InChIKey: BJQSJIPGTMBHKF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 265.28, ALogP 1.57, HBA 5, HBD 3, PSA 111.61, QED 0.65
Compound (SMILES): Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3cccc4ccccc34)c12
InChIKey: IUCBNZCMMDEDRD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF-BB-induced PDGFR-beta phosphorylation in human SF-539 cells preincubated for 60 mins followed by PDGF-BB induction measured after 10 mins by ELISA
Measurement: IC50 = 58200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 357.44, ALogP 4.58, HBA 5, HBD 3, PSA 93.61, QED 0.43
Compound (SMILES): COc1ccc(-c2noc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1
InChIKey: LYKYQSZTBZRINF-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 457.35, ALogP 5.24, HBA 5, HBD 1, PSA 81.79, QED 0.47
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)c3ccccc3F)[nH]c3ccc(Cl)cc23)c1
InChIKey: SACVQCSUJZLDFZ-MRXNPFEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 NL4-3 reverse transcriptase His-tagged p66/p51 associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 484.98, ALogP 5.9, HBA 3, HBD 2, PSA 79.03, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cncc(C)c4o3)NC(=O)NC1=O)C2
InChIKey: JFHCIVTWHQHTOZ-NRFANRHFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of catalytic domain TACE (unknown origin) by FRET assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 406.4, ALogP 1.84, HBA 6, HBD 2, PSA 113.77, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2nc(OCCCN3CCCCC3)ccc2c1
InChIKey: IYYAIKPZMIMDEQ-UHFFFAOYSA-N
Target: Pirin (SINGLE PROTEIN), Homo sapiens
UniProt: O00625
Assay: Binding affinity to recombinant human pirin by surface plasma resonance method
Measurement: Kd = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 580.69, ALogP 6.07, HBA 7, HBD 2, PSA 102.02, QED 0.23
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ncc(Cc3ccccc3)s2)COc2ccccc21
InChIKey: ULDZVSQOTVSBOS-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)-amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino-[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells measured for 50 mins by fluorescence polarization assay
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 393.47, ALogP 2.89, HBA 5, HBD 1, PSA 71.53, QED 0.74
Compound (SMILES): COc1ccccc1-c1cc2cc(Cl)cc(Cn3nc(C(=O)O)cc3C)n2n1
InChIKey: YIFVSDJEEIDJLW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 396.83, ALogP 3.91, HBA 6, HBD 1, PSA 81.65, QED 0.55
Compound (SMILES): Cc1cc(C2=NN(CC3CC(Br)=NO3)C(=O)Cc3cc4c(cc32)OCCO4)ccc1N
InChIKey: YYXVQJJRUFHQSF-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Antagonist activity at open state of GluA2Qflip isoform (unknown origin) expressed in HEK293 cells assessed as reduction in glutamate-induced current response in presence of 3 mM glutamate by whole cell assay relative to control
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 485.34, ALogP 2.98, HBA 7, HBD 1, PSA 98.74, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCSC(C)(C)C2C(=O)NO)cc1
InChIKey: ULILDPSFFUSXJH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 20 to 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 360.46, ALogP 1.09, HBA 6, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3cccc(C(=O)O)c3)ccc2Oc2ccccc2C(C)(C)C)cc1
InChIKey: ZXCPLQCOXKBYHJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production preincubated with cells followed by IFN-gamma addition measured after 20 hrs
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 494.59, ALogP 8.09, HBA 3, HBD 3, PSA 87.66, QED 0.25
Compound (SMILES): CC[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(C#CCCCC(=O)N3CCCC3)c2c(=O)n1-c1ccccc1
InChIKey: UHYNYONKSGEZEL-VWLOTQADSA-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 measured after 30 mins by HTRF assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 560.66, ALogP 4.34, HBA 9, HBD 2, PSA 142.82, QED 0.24
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(OCC4CCC4)ccc31)OCO2
InChIKey: LQXABJNKFHBROP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at ETA receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 569.61, ALogP 5.51, HBA 7, HBD 2, PSA 124.29, QED 0.26
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)NCCOc3ccc4oc(=O)ccc4c3)ccc2c1
InChIKey: LDQIHKKKXURECO-INIZCTEOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 417.46, ALogP 4.25, HBA 5, HBD 1, PSA 77.77, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N1CC2CC(Nc3ncnc(Nc4ccc(S(C)(=O)=O)cc4)c3[N+](=O)[O-])C1C2
InChIKey: MHRIDSYRCXBGOR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP stimulation measured after 60 mins by TR-FRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.57, ALogP 3.34, HBA 10, HBD 2, PSA 156.66, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2ccn3ncc(C=O)c3c2)CC1
InChIKey: NHDFEXRNVMOWCZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 421.5, ALogP 2.7, HBA 7, HBD 1, PSA 79.18, QED 0.56
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C1CC1c1ccc(F)c(F)c1)C(=O)OCC
InChIKey: CPCZCINACHTWMG-GBBDAIBUSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue cells assessed as induction of NF-kB transcriptional activity after 18 hrs by SEAP reporter gene assay
Measurement: EC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 587.62, ALogP 2.3, HBA 7, HBD 3, PSA 139.9, QED 0.27
Compound (SMILES): c1cc(NC2CCNCC2)cc(-c2nc3ccc(OCCCN4CCCC4)cc3o2)c1
InChIKey: QPRXBCGQCAEWFW-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK293 cells assessed as inhibition of CpGB-induced NF-kappaB activation after 24 hrs by spectrophotometry based SEAP reporter gene assay
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 420.56, ALogP 4.52, HBA 6, HBD 2, PSA 62.56, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=[Se])NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: CCVGDUIJLMLCHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 9533.7 nM (pChEMBL 5.019999980926514)
Descriptors: MW 486.46
Compound (SMILES): CCN(C/C=C/c1ccc(C(F)(F)F)cc1)CC1=COC2C=CC=CC12.Cl
InChIKey: CDGWJXWOSYDHIT-IPZCTEOASA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.41, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(C)c2)ncn1
InChIKey: LTIFLBRQFIFJIN-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of recombinant human N-terminal GST-tagged RAF1 (306-end residues) expressed in baculovirus infected Sf21 cells in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 451.84, ALogP 5.94, HBA 5, HBD 3, PSA 88.17, QED 0.45
Compound (SMILES): CN1c2ccccc2C(n2nnc3ccccc32)c2ccccc21
InChIKey: FMPYUZLCKYTCDZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 312.38, ALogP 4.15, HBA 4, HBD 0, PSA 33.95, QED 0.53
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3ccc(CO)cc3)c(OCc3ccccc3)ccc12
InChIKey: QCEUNEIPEQFJSO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of wild type PI3K-delta (unknown origin) assessed as decrease in ATP consumption using phosphotidylinositol bisphosphate and ATP measured after 60 mins by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 444.49, ALogP 3.76, HBA 7, HBD 1, PSA 85.03, QED 0.48
Compound (SMILES): Cc1sc(-c2cccc(Cl)c2Cl)nc1C(=O)N1CCOCC1
InChIKey: XMDBQVNUYGIBMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 357.26, ALogP 3.9, HBA 4, HBD 0, PSA 42.43, QED 0.82
Compound (SMILES): O=C(NO)c1ccc(C(=O)Nc2cccc3cccnc23)cc1
InChIKey: QFBRWNAYPLCWQB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorescence assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 307.31, ALogP 2.61, HBA 4, HBD 3, PSA 91.32, QED 0.51
Compound (SMILES): Cc1cc(-c2ccc3ncc4nnn([C@H](C)c5ccc(F)cc5)c4c3c2)ccn1
InChIKey: DBFPRZJVPTXHSY-OAHLLOKOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in insect cells using RRRFRPASPLRGPPK peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 383.43, ALogP 5.1, HBA 5, HBD 0, PSA 56.49, QED 0.43
Compound (SMILES): C[C@H]1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3nccn3C)CC2)nn1
InChIKey: YTDDVZLYLKNDKS-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.53, ALogP 1.1, HBA 8, HBD 0, PSA 87.46, QED 0.75
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cncc(F)c4)cc23)CC[C@]1(C)N
InChIKey: ZMLWKTPMULRFLW-UTKZUKDTSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 396.47, ALogP 2.95, HBA 6, HBD 3, PSA 111.33, QED 0.63
Compound (SMILES): Cc1c(C#N)c(=O)oc2cc(OCCN3CCC(Cc4ccccc4)CC3)ccc12
InChIKey: DGCLWMRVKTWYAS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.49, ALogP 4.31, HBA 5, HBD 0, PSA 66.47, QED 0.58
Compound (SMILES): O=S(=O)(c1cc(F)cc(F)c1)c1cnc2cc(F)ccc2c1-c1cccc(F)c1
InChIKey: QDMJQFCGLZAQPO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebrocortical membranes after 60 mins
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 417.38, ALogP 5.29, HBA 3, HBD 0, PSA 47.03, QED 0.43
Compound (SMILES): COc1ccc2nc(NC3=NCC4(CN5CCC4CC5)N3)sc2c1
InChIKey: VQIQZCGEEUIMJL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR (unknown origin) expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 343.46, ALogP 2.14, HBA 7, HBD 2, PSA 61.78, QED 0.87
Compound (SMILES): CN(C)Cc1ccc(-c2cc(C#N)c(NCc3ccco3)n3cnnc23)cc1
InChIKey: WNDBBGOJEJCHGT-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 372.43, ALogP 3.53, HBA 7, HBD 1, PSA 82.39, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N1)C(N)=O
InChIKey: RZAKOKUUNKJSLT-YVMJPKMFSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant Leishmania infantum TryR preincubated for 10 mins followed by T[S]2 substrate addition and measured after 1 hr in presence of NADPH
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 1064.3
Compound (SMILES): COc1ccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)cc1
InChIKey: CHTNIQDXWAPVHA-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Binding affinity to recombinant human IL-15 by SPR assay
Measurement: Kd = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 534.69, ALogP 4.73, HBA 9, HBD 1, PSA 103.93, QED 0.2
Compound (SMILES): COc1ccc2c(cnn2C)c1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: DTQSJIWYWKVBLC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.26, ALogP 3.69, HBA 5, HBD 1, PSA 73.22, QED 0.74
Compound (SMILES): NC(N)=N/C(N)=N/Cc1cccc(Cl)c1
InChIKey: NZXVVXGUIHDVET-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 225.68, ALogP 0.43, HBA 1, HBD 3, PSA 102.78, QED 0.5
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(N5CC(O)C5)n4)CCC3)cc2)cn1
InChIKey: PJLVGCHNBGXMJZ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 364.41, ALogP 1.76, HBA 8, HBD 2, PSA 114.19, QED 0.72
Compound (SMILES): O=C(O)CSc1nc2cc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1
InChIKey: SQYZFDKEIMKUDV-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 394.88, ALogP 5.73, HBA 3, HBD 2, PSA 65.98, QED 0.42
Compound (SMILES): Cl.Oc1ccc2c(-c3ccccc3)c3cc4ccccc4cc3nc2c1
InChIKey: BMGJNSXGHXVHCZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]E2 from GST-fused ERalpha-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 321.38, ALogP 5.91, HBA 2, HBD 1, PSA 33.12, QED 0.39
Compound (SMILES): Cc1cc(=O)n(-c2cccc(C(F)(F)F)c2)nc1C(=O)Nc1ccc(Oc2ccnc3c2ccn3C)cc1
InChIKey: NTRGHCZYFVEYHO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 32.15 nM (pChEMBL 7.489999771118164)
Descriptors: MW 519.48, ALogP 5.49, HBA 7, HBD 1, PSA 91.04, QED 0.33
Compound (SMILES): O=c1cc(-c2ccc(F)c(C(F)(F)F)c2)oc2c1ccc1ccccc12
InChIKey: CKVHCFVNQQNXAY-UHFFFAOYSA-N
Target: Carboxylic ester hydrolase (SINGLE PROTEIN), Sus scrofa
UniProt: A0A286ZKB1
Assay: Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as substrate after 5 mins in presence of sodium taurocholate by spectrophotometric method
Measurement: IC50 = 43.03 nM (pChEMBL 7.369999885559082)
Descriptors: MW 358.29, ALogP 5.77, HBA 2, HBD 0, PSA 30.21, QED 0.32
Compound (SMILES): CC[C@@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: PCZOHLXUXFIOCF-YPQFMRJXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase (unknown origin) using [14C]-HMG-CoA as substrate after 5 mins in presence of NADPH
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 404.55, ALogP 4.2, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4cc(F)nc(F)c4)C3)c(N)c2c1C
InChIKey: KFJVXRWCCDDQSA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 390.42, ALogP 2.18, HBA 7, HBD 2, PSA 97.03, QED 0.67
Compound (SMILES): CNc1nc(-c2cc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cn2)cs1
InChIKey: MVXAYIXYYOVALX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase WNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A3
Assay: Allosteric inhibition of WNK1 (unknown origin) expressed in HEK293 cells co-expressing flag-OSR1 assessed as reduction in sorbitol-stimulated OSR1 phosphorylation preincubated with compound for 2.5 hrs followed co-administration with sorbitol measured after 1 hr by AlphaLISA assay
Measurement: EC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 462.41, ALogP 4.51, HBA 6, HBD 1, PSA 61.36, QED 0.6
Compound (SMILES): COc1cc(OC)cc(-c2cc(NC(C)=O)nc(-c3cc(OC)cc(OC)c3)c2)c1
InChIKey: DEDBSQNQNPOMHQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cell membranes after 180 mins
Measurement: Ki = 109.9 nM (pChEMBL 6.960000038146973)
Descriptors: MW 408.45, ALogP 4.41, HBA 6, HBD 1, PSA 78.91, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: RUVNEHWZXWUSQL-VHLMGYJESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP (7 to 36 residues) from human GLP1R expressed in CHO cell membranes incubated for 30 mins measured after 10 hrs by scintillation proximity assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 3430.83
Compound (SMILES): CCC(S)(CC)C(=O)CC(Cc1ccc(Br)cc1)C(=O)O
InChIKey: HJWDHLGHCCMJEG-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 373.31, ALogP 4.14, HBA 3, HBD 2, PSA 54.37, QED 0.67
Compound (SMILES): [O-][S+](Cc1ccsc1Br)C(c1ccccc1)c1ccccc1
InChIKey: GMAKYKKEJKPVHM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of re-uptake of [3H]-dopamine at human DAT expressed in HEK293 cells preincubated for 5 mins followed by [3H]-dopamine addition measured after 1 min by liquid scintillation counting
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 391.36, ALogP 5.55, HBA 2, HBD 0, PSA 23.06, QED 0.52
Compound (SMILES): C[C@H](Nc1ccc(-c2ccnn2C)nc1)C(=O)Nc1ccc(-c2cccnc2)cn1
InChIKey: YBVCMIZESQAPMG-HNNXBMFYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in HEK293-STF3A cells assessed as inhibition of Wnt signaling by measuring decrease in beta-catenin-mediated transcriptional activity after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 399.46, ALogP 3.38, HBA 7, HBD 2, PSA 97.62, QED 0.52
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(N)c3)n2n1
InChIKey: PSHWYQXGQNRHHK-ZDUSSCGKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 297.36, ALogP 2.16, HBA 6, HBD 3, PSA 88.47, QED 0.63
Compound (SMILES): S=C(NCc1ccccc1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: YVUKGISJTJAKGC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 464.39, ALogP 5.62, HBA 4, HBD 3, PSA 61.87, QED 0.33
Compound (SMILES): CC(C)Oc1ccc(NC(=O)c2cc(N(C)Cc3ccc(F)cc3)ncn2)cc1
InChIKey: VAXILCQJXAOMEM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of full length human ERG expressed in CHO cells at -70 mV holding potential by patch clamp assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 394.45, ALogP 4.29, HBA 5, HBD 1, PSA 67.35, QED 0.65
Compound (SMILES): CN(Cc1ccc(C(F)(F)F)cc1)c1cc(C(=O)Nc2ccccc2)ncn1
InChIKey: KKXLQDGJOLYPFW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of full length human ERG expressed in CHO cells at -70 mV holding potential by patch clamp assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 386.38, ALogP 4.38, HBA 4, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): COc1cccc(CC2CCCN(C(=N)N)C2)c1
InChIKey: YLJPLOYBNUPMHQ-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of human PRC2-EED (76 to 441 residues) expressed in Escherichia coli BL21 (DE3) using histone H3[21 to 44, K27MeO] as substrate and SAM as co-factor measured after 2 hrs by LC-MS/MS method
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 247.34, ALogP 1.84, HBA 2, HBD 2, PSA 62.34, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)NO)cc1
InChIKey: VFALIDCXEWGQFM-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 32530 nM (pChEMBL 4.489999771118164)
Descriptors: MW 274.3, ALogP -0.18, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): C=CCn1c(=O)c2ccccc2c2cc(C(N)=O)ccc21
InChIKey: SJMGTLHRZFWAKL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: Chaperone activity at FLAG/GFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as increase in localization of protein mutant in late endosomes after 24 hrs by Hoechst 33342 staining based fluorescence microscopic analysis
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.31, ALogP 2.44, HBA 3, HBD 1, PSA 65.09, QED 0.59
Compound (SMILES): Cc1cnc(-c2cc(F)ccc2F)cc1Nc1ccnc2cn(CC(C)O)nc12
InChIKey: ZQMWZDIDXIXNKS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.41, ALogP 4.2, HBA 6, HBD 2, PSA 75.86, QED 0.53
Compound (SMILES): CC(C)Cc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)c(F)c1
InChIKey: MJJWERZEVGAXLT-NTUHNPAUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 459.56, ALogP 6.15, HBA 3, HBD 2, PSA 60.77, QED 0.43
Compound (SMILES): CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)C3CC3)C2)[nH]n1
InChIKey: CXEXTVGTDZRKJS-LLVKDONJSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 290.37, ALogP 1.27, HBA 3, HBD 2, PSA 78.09, QED 0.88
Compound (SMILES): COc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)c3F)cc12
InChIKey: PVDAJIQBDSEKPR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after 30 mins by ADP-Glo assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 509.32, ALogP 4.75, HBA 5, HBD 2, PSA 96.97, QED 0.39
Compound (SMILES): CCCOc1cncc2nnc(CC(C)C)n12
InChIKey: RWAVTZAEBOIFSO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay
Measurement: IC50 = 5323.8 nM (pChEMBL 5.269999980926514)
Descriptors: MW 234.3, ALogP 2.11, HBA 5, HBD 0, PSA 52.31, QED 0.79
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1cc(Br)cs1
InChIKey: PICJMKKIQDXTCH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B extracted from baculovirus infected in BTI-TN-5B1-4 insect cells incubated for 20 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 323.17, ALogP 3.99, HBA 4, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): CS(=O)(=O)N1CCN([C@H]2CC[C@H](Nc3ncnc4ccc(C#N)cc34)CC2)CC1
InChIKey: FODZOYACZQSCRY-QAQDUYKDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full length GST tagged IRAK4 expressed in baculovirus infected Sf9 cells using RP7030 peptide as substrate after 30 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414.54, ALogP 1.8, HBA 7, HBD 1, PSA 102.22, QED 0.81
Compound (SMILES): CCCn1c2c(c(=O)[nH]c1=O)C(c1ccccc1)C1=C(COC1=O)N2
InChIKey: JXTZQNJRSYNAJR-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BI-BODIPY binding to BRDT bromodomain 1 (29 to 134 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 339.35, ALogP 1.31, HBA 6, HBD 2, PSA 93.19, QED 0.82
Compound (SMILES): Cc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(=O)(=O)C4CCCC4)c3)ccc12
InChIKey: STVUVRPBWJFLAW-QHCPKHFHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at recombinant human alpha1A adrenergic receptor expressed in HEK293 cells assessed as intercellular Ca mobilization by Fura-2AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.58, ALogP 3.26, HBA 6, HBD 4, PSA 116.34, QED 0.35
Compound (SMILES): COc1cc(CNC=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: JKEFKVZKYKUDGL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 504.01, ALogP 4.36, HBA 8, HBD 3, PSA 122.31, QED 0.35
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1Nc1ncnc2ccccc12
InChIKey: QIILXVJHCJSXQI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 0.588 nM (pChEMBL 9.229999542236328)
Descriptors: MW 429.48, ALogP 3.18, HBA 7, HBD 3, PSA 108.06, QED 0.43
Compound (SMILES): COc1ccc(Cn2cnc3sc4c(c3c2=O)CCC(NCc2c(C)noc2C)C4)c2ccccc12
InChIKey: HBGRZTNWJBBJHU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 500.62, ALogP 4.92, HBA 8, HBD 1, PSA 82.18, QED 0.36
Compound (SMILES): S=C(Nc1ccc(Br)cc1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: DTIQXKPOEJQPMK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 529.26, ALogP 6.71, HBA 4, HBD 3, PSA 61.87, QED 0.26
Compound (SMILES): CCCCSc1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIKey: OURPYJALSREOSD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 > 80 nM (pChEMBL 7.0970001220703125)
Descriptors: MW 396.61, ALogP 7.17, HBA 5, HBD 1, PSA 38.91, QED 0.28
Compound (SMILES): CN(C(=O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)cn1)C(C)(C)C
InChIKey: QQMWGYNYECAVOI-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 486.58, ALogP 3.7, HBA 9, HBD 1, PSA 128.85, QED 0.44
Compound (SMILES): Cc1ccc(OC2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)c(C)n1
InChIKey: AZYCAHFSJRCOOQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.44, ALogP 4.31, HBA 5, HBD 0, PSA 62.04, QED 0.68
Compound (SMILES): CS(=O)(=O)N1CCC(C(O)c2cncnc2Sc2ccc(F)cc2)CC1
InChIKey: VPHKETSVGHNSAC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293A cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 397.5, ALogP 2.47, HBA 6, HBD 1, PSA 83.39, QED 0.78
Compound (SMILES): O=c1[nH]c2[nH]ncc2c2nc(-c3ccc([N+](=O)[O-])cc3)nn12
InChIKey: WNWIJUYZANVVGZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by SAR analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 297.23, ALogP 0.87, HBA 7, HBD 2, PSA 134.87, QED 0.42
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)ccc1=O
InChIKey: UNMTZYAWFXORKZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human H1299 cells assessed as decrease in HPV LCR-E2-EP400-mediated transcriptional repression after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 277.32, ALogP 3.84, HBA 3, HBD 0, PSA 31.23, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: ZZUAJHIBXWSPBM-DRODSASKSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1100.42
Compound (SMILES): c1ccc(-c2nc3ccc(OCCCN4CCCC4)cc3o2)cc1
InChIKey: CEMLVWCAMWKAPN-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK293 cells assessed as inhibition of CpGB-induced NF-kappaB activation after 24 hrs by spectrophotometry based SEAP reporter gene assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 322.41, ALogP 4.36, HBA 4, HBD 0, PSA 38.5, QED 0.63
Compound (SMILES): Cl.Cn1c(N2CCNC(c3cccc(Br)c3)C2)nc(-c2ccncn2)cc1=O
InChIKey: ZCKLQYPCVXAKTD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 427.31, ALogP 2.15, HBA 7, HBD 1, PSA 75.94, QED 0.69
Compound (SMILES): Fc1ccc(Nc2ccc3c(C4CCNCC4)c[nH]c3c2)cc1F
InChIKey: JXMWDPBTTMKMFR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42 residues) (unknown origin) aggregation after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 327.38, ALogP 4.66, HBA 2, HBD 3, PSA 39.85, QED 0.65
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](CO)c4ccccc4)cc32)[nH]1
InChIKey: ZACPVCGQIBUDSQ-BHSBJAHRSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 401.47, ALogP 3.59, HBA 3, HBD 4, PSA 94.22, QED 0.49
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: LMOQYACPMUXBNC-FTNKSUMCSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 318.22, ALogP 0.66, HBA 6, HBD 4, PSA 163.99, QED 0.32
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc21
InChIKey: PGNPRFGVXQKJFG-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 524.59, ALogP 4.62, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)Cc2ccc(Cl)c(F)c2)[C@@H]2[C@@H](N3CC[C@H](O)C3)CCC[C@@H]21
InChIKey: CRCNINUFPZHOIF-LDBRAYGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 474, ALogP 1.48, HBA 5, HBD 1, PSA 81.16, QED 0.72
Compound (SMILES): [N-]=[N+]=NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2Cl)[C@H]1O
InChIKey: NICDEHXMCUCCOW-WZRBSPASSA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity treated for 4 hrs prior to vancomycin addition measured after 20 hrs
Measurement: EC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 326.74, ALogP 0.87, HBA 5, HBD 3, PSA 127.55, QED 0.42
Compound (SMILES): CC(=O)N1CCC(n2nc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c3c2CCN(C(C)=O)C3)CC1
InChIKey: QUBRQSUHVSGWCC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged BRD4 bromodomain-1 measured after 10 mins by TR-FRET assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 551.64, ALogP 4.39, HBA 7, HBD 0, PSA 79.5, QED 0.48