lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCc1noc(CNC(=O)c2cc(C3NC(=O)NC(C)=C3C(=O)Nc3ccc4[nH]ncc4c3)ccc2F)n1
InChIKey: VHISWSDHEWXRKH-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 534.51, ALogP 2.43, HBA 8, HBD 5, PSA 176.16, QED 0.23
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: KJJIAHOYYWATQH-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 420.47, ALogP 5.9, HBA 3, HBD 2, PSA 63.35, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(C2=C(c3ccc(O)cc3)CCOc3cc(F)ccc32)cc1)c1ccccc1
InChIKey: IRLIOFUSGMSAKM-CAOOACKPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor alpha after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 462.52, ALogP 7.17, HBA 3, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): COc1cc2ccc(Br)cc2cc1[C@@H](c1cccc(C)c1)[C@@](O)(CCN(C)C)c1cccc2c1OCO2
InChIKey: JVZBGJRQPGKVJY-BVRKHOPBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 20 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.5, ALogP 6.62, HBA 5, HBD 1, PSA 51.16, QED 0.26
Compound (SMILES): C[C@H]1c2[nH]nc(N)c2CN1C1=NC(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2N1
InChIKey: LOLKBNABSLFTMM-LPOBJOOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by substrate addition measured after 15 to 45 mins
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 502.48, ALogP 3.4, HBA 7, HBD 5, PSA 137.45, QED 0.35
Compound (SMILES): COc1cc(F)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIKey: FDESWQZZMBYHGC-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human small intestinal SGLT1 expressed in CHOK1 cells assessed as decrease in [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition and measured after 2 hrs by TopCount method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 404.43, ALogP 1.04, HBA 6, HBD 4, PSA 99.38, QED 0.59
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CN(C)CCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: SRJLPPCPYXAICM-SXVKIKQOSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 733.12, ALogP 9.09, HBA 5, HBD 1, PSA 77.92, QED 0.26
Compound (SMILES): CCCOc1c2c(c(OCCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2
InChIKey: VBNVZRRAFYGCKK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Partial agonist activity at human EP4 receptor expressed in HEK293-AEQ17 cells assessed as cAMP accumulation by aequorin luminescence assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 433.5, ALogP 5.2, HBA 4, HBD 1, PSA 76.07, QED 0.5
Compound (SMILES): COc1c(NS(=O)(=O)c2ccc(I)cc2)cc2oc3cccc(OC)c3c(=O)c2c1O
InChIKey: OYYXGYCNYRPBJE-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) using 3-PG as substrate preincubated for 2 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 553.33, ALogP 4.07, HBA 7, HBD 2, PSA 115.07, QED 0.28
Compound (SMILES): N#CC(c1ccccc1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: YTPMRJNGYNSJAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 expressed in CHOK1 cell membranes
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 540.46, ALogP 6.18, HBA 7, HBD 0, PSA 73.87, QED 0.27
Compound (SMILES): O=C(CCCCCCNC(=O)c1cc(-c2ccc(F)cc2)[nH]n1)NO
InChIKey: GLUNWMQGDQEBAS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 348.38, ALogP 2.4, HBA 4, HBD 4, PSA 107.11, QED 0.32
Compound (SMILES): COc1ccccc1C(NC(=O)c1cccc(C(F)(F)F)c1Cl)C12CCC(CC1)CN2C
InChIKey: HWBKWGFZCWQFLX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 466.93, ALogP 5.71, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CCCCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: PTDVTLRPIVOTLD-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 461.57, ALogP 6.78, HBA 2, HBD 1, PSA 35.58, QED 0.42
Compound (SMILES): Cn1cc(C(=O)NCc2ccccc2)c2ccccc2c1=O
InChIKey: YSSBRRHTDXKDDO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged human BRD4-BD1 using H4K5acK8acK12acK16ac as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 292.34, ALogP 2.47, HBA 3, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)COCC(=O)Nc3ccc(C#N)cc3)ccc21
InChIKey: SIXVYMWIXDYBDD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 426.48, ALogP 4.28, HBA 5, HBD 2, PSA 96.15, QED 0.46
Compound (SMILES): COc1cc(C(=O)N2CCC(NC(=O)c3ccccc3OC(F)(F)F)c3c2cnn3C(C)C)cnc1OC
InChIKey: MOKGQUKWOUYHHS-UHFFFAOYSA-N
Target: Serine palmitoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15270
Assay: Inhibition of human SPT2 transfected in Freestyle293 cells using L-serine and palmitoyl-CoA as substrate preincubated for 60 mins followed by substrate addition measured after 15 mins by mass spectrometric analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 533.51, ALogP 4.3, HBA 8, HBD 1, PSA 107.81, QED 0.48
Compound (SMILES): CC(=O)Nc1ccccc1-c1cccc2c3ccccc3n(C)c12
InChIKey: YAEPCXNGWHFRIF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.39, ALogP 4.96, HBA 2, HBD 1, PSA 34.03, QED 0.56
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(CCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)c3)s2)n1
InChIKey: GRYRXFYWVDWPQY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human GST-tagged Sirt1 (133 to 747 residues) using Z-(Ac)Lys-AMC as substrate measured after 4 hrs by high-throughput fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 852.96, ALogP 3.42, HBA 16, HBD 3, PSA 229.59, QED 0.05
Compound (SMILES): Cc1ccnc(C)c1C(=O)N[C@H](c1ccccc1)C12CCC(CC1)CN2C
InChIKey: VKDBOCQXGUSYGG-JRSYVHTFSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 363.51, ALogP 4.04, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1
InChIKey: GIWUNNJISQFQLW-QBNMFFNISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by patch clamp assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 466.56, ALogP 3.15, HBA 8, HBD 2, PSA 94.6, QED 0.55
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1
InChIKey: GFNCBUDQFXZVNN-SVFBPWRDSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 516.64, ALogP 2.73, HBA 6, HBD 3, PSA 111.63, QED 0.52
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(C(=O)CN=[N+]=[N-])C1
InChIKey: KTEONWZVAFORBG-SECBINFHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-end residues) in presence of ATP
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 300.33, ALogP 1.31, HBA 5, HBD 1, PSA 113.88, QED 0.52
Compound (SMILES): N#Cc1ccccc1NC(=O)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CC1
InChIKey: PQVKIKYXHJFZCJ-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 578.48, ALogP 1.9, HBA 7, HBD 3, PSA 165.9, QED 0.23
Compound (SMILES): COc1cccc(C(=O)Nc2ccccc2-c2cccc3c2[nH]c2ccccc23)c1
InChIKey: QOIOLIGSIGTGCR-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.46, ALogP 6.25, HBA 2, HBD 2, PSA 54.12, QED 0.38
Compound (SMILES): O=C(Cc1ccccc1F)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: LMGABRLATAMLAN-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 394.45, ALogP 6.31, HBA 1, HBD 2, PSA 44.89, QED 0.37
Compound (SMILES): Nc1nc2cc(-c3ccccc3)cc(CC(=O)O)c2c(=O)n1CC1CCCO1
InChIKey: AOUAEGGOIGVXEL-UHFFFAOYSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 379.42, ALogP 2.45, HBA 6, HBD 2, PSA 107.44, QED 0.71
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(NC(C)=O)nc3s2)cc1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: AUQPVAKLJJBNFN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal GST-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Kinase-GLo luminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 510.02, ALogP 4.54, HBA 9, HBD 2, PSA 123.17, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1Oc1ccccc1F
InChIKey: JMCSKCKOMARJFL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 269.62, ALogP 2.97, HBA 5, HBD 0, PSA 78.15, QED 0.49
Compound (SMILES): O=C(Nc1cc(-c2c(-c3ccc(F)c(Cl)c3)nc3cccnn23)ccn1)c1cccc(C(F)(F)F)c1
InChIKey: MPDRWBILOWHTBG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate preincubated for 5 mins followed by ATP addition measured after 20 mins by TR-FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 511.87, ALogP 6.52, HBA 5, HBD 1, PSA 72.18, QED 0.28
Compound (SMILES): CC#CCN(CCCC)C(=O)Cc1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: CLHDCAUANAHCAY-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 530.6, ALogP 4.16, HBA 4, HBD 4, PSA 119.22, QED 0.31
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2ccccn2)CC1
InChIKey: BUCCIVVOBDOGDI-QFIPXVFZSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGase 2 using R-I-Cad/DMC as substrate preincubated for 5 mins followed by substrate addition measured at 30 secs interval over 900 secs by fluorescence anisotropy assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 463.58, ALogP 1.93, HBA 5, HBD 2, PSA 94.64, QED 0.39
Compound (SMILES): Cc1c(-c2ccc(-c3cccnc3F)cc2)nc2ccccc2c1C(=O)O
InChIKey: PAHDTYXJIXBUQQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3) assessed as reduction of DCIP using dihydroorotate as substrate preincubated for 30 mins followed by substrate addition in presence of CoQ10 measured after 1 hr
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 358.37, ALogP 5.11, HBA 3, HBD 1, PSA 63.08, QED 0.52
Compound (SMILES): Cc1cc(-c2ccc3c(c2)OCO3)n(Cc2ccc(C(=O)NO)cc2)n1
InChIKey: UHPVVZUVOPNTDE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 351.36, ALogP 2.75, HBA 6, HBD 2, PSA 85.61, QED 0.56
Compound (SMILES): c1ccc(CN2CCC34CCCCC3(CCC4)C2)cc1
InChIKey: RJCOHZXLLYKLIQ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 269.43, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CNC(=O)c1ccc(Sc2ccc(NC(=S)Nc3ccc(F)c(F)c3)cc2)nc1
InChIKey: ZKRNTZHZIFFHKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) using MEK1 as substrate measured after 2 hrs by ELISA
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 430.51, ALogP 4.68, HBA 4, HBD 3, PSA 66.05, QED 0.51
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC5SCC6NC(=O)NC65)nn4)c3)s2)n1
InChIKey: KCNQIXPVUZGEPR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human GST-tagged Sirt1 (133 to 747 residues) using Z-(Ac)Lys-AMC as substrate measured after 4 hrs by high-throughput fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1221.53
Compound (SMILES): CCNC(=O)c1cc2c(-c3cccc(OCCCCCn4cc(-c5ncnc6[nH]ccc56)cn4)c3)nc(N)nc2s1
InChIKey: GWNLNWBFGLYUDU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 567.68, ALogP 5.07, HBA 10, HBD 3, PSA 149.52, QED 0.18
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@@H]4O)sc3c2)ccn1
InChIKey: ADZBMFGQQWPHMJ-PBHICJAKSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin)
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 398.49, ALogP 3.56, HBA 7, HBD 3, PSA 96.37, QED 0.61
Compound (SMILES): CC(C)(C)CN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: AAXDSELJZHLPMV-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 447.55, ALogP 6.25, HBA 2, HBD 1, PSA 35.58, QED 0.59
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCC2CC2)c1
InChIKey: CCXBVLGMHSEBLX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 399.83, ALogP 3.99, HBA 6, HBD 1, PSA 86.47, QED 0.62
Compound (SMILES): CCN(CC)c1cccc2nc(Nc3c(C)cc(Cl)cc3Cl)n(C)c12
InChIKey: DNIFVZAZYCQCOK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 377.32, ALogP 5.78, HBA 4, HBD 1, PSA 33.09, QED 0.61
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N(C)C)cc3)n2)c1
InChIKey: YGYNCQULQHGVGO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using tyrosine04 peptide as substrate after 60 mins in presence of ATP by Z-LYTE assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 417.47, ALogP 4.05, HBA 6, HBD 4, PSA 111.28, QED 0.43
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(NCCC#N)nc(Nc2ccc(C#N)cc2)n1
InChIKey: ZALINBUDHHHXOE-HWKANZROSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using poly (A)/oligo (dT)15 as template/primer assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 435.49, ALogP 5.36, HBA 8, HBD 2, PSA 130.44, QED 0.36
Compound (SMILES): COc1cc(C(=O)N2CC[C@H](NC(=O)c3ccccc3OC(F)(F)F)c3c2cnn3C(C)C)cnc1OC
InChIKey: MOKGQUKWOUYHHS-KRWDZBQOSA-N
Target: Serine palmitoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15270
Assay: Inhibition of SPTLC2 (unknown origin)
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 533.51, ALogP 4.3, HBA 8, HBD 1, PSA 107.81, QED 0.48
Compound (SMILES): c1ccc(-c2csc(-c3ncccn3)n2)nc1
InChIKey: UHQJSZBFLHDJFZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in supersomes (unknown origin) using 7-methoxy-4-trifloromethyl coumarone as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 1092.68 nM (pChEMBL 5.960000038146973)
Descriptors: MW 240.29, ALogP 2.66, HBA 5, HBD 0, PSA 51.56, QED 0.69
Compound (SMILES): COc1ccc(N2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cc1
InChIKey: KEZHQUAFRYADKR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 expressed in CHOK1 cell membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 531.45, ALogP 6.12, HBA 7, HBD 0, PSA 59.31, QED 0.27
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NSPUHAKNRIBLRN-SQQHQBGRSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 472.67, ALogP 6.49, HBA 4, HBD 1, PSA 80.67, QED 0.24
Compound (SMILES): CN1CC2CCC1(C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccccn1)CC2
InChIKey: YOZSDJIIRPBUCJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 437.89, ALogP 5.1, HBA 3, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): CCOc1cc(CN2CCC(N(Cc3ccccc3)C(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc(Cl)c1O
InChIKey: OPSPOAAGWPFMIP-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 > 67000 nM (pChEMBL 4.173999786376953)
Descriptors: MW 562.03, ALogP 7.16, HBA 4, HBD 2, PSA 65.04, QED 0.31
Compound (SMILES): CC(C)CC(=O)N1CC[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: LIJRZGFDUVOPDP-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-end residues) in presence of ATP
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 301.39, ALogP 2.04, HBA 4, HBD 1, PSA 65.12, QED 0.94
Compound (SMILES): O=C(NO)C1CN(C(=O)c2ccc(-c3ccccc3)cc2)CCN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: WLNATQWIBDYCIR-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum FLN
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 544.43, ALogP 3.14, HBA 5, HBD 2, PSA 107.02, QED 0.38
Compound (SMILES): Cc1c(Sc2ccc(F)c(F)c2)n(C)c2nc(N)nc(N)c12
InChIKey: DXAZMIQDBFVLSA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis jirovecii
UniProt: Q9UUP5
Assay: Inhibition of Pneumocystis jirovecii recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and NADPH
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 321.36, ALogP 2.87, HBA 6, HBD 2, PSA 82.75, QED 0.76
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1
InChIKey: NDVQUNZCNAMROD-RZUBCFFCSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 523.66, ALogP 2.53, HBA 7, HBD 3, PSA 135.42, QED 0.51
Compound (SMILES): CCn1c(=O)c2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc2n(CC2CC2)c1=O
InChIKey: ZGTFMNLGOIQBSK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled-(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-5-(2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)methylene)-2H-pyrrol-5-yl)pentanamide from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 522.01, ALogP 4.11, HBA 7, HBD 2, PSA 125.99, QED 0.44
Compound (SMILES): O=C(Nc1cc(-c2c(-c3ccc(Cl)cc3)nc3cccnn23)ccn1)c1ccccc1
InChIKey: FNXYEOKFNVUCPL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate preincubated for 5 mins followed by ATP addition measured after 20 mins by TR-FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 425.88, ALogP 5.36, HBA 5, HBD 1, PSA 72.18, QED 0.42
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3cccnc3F)cc2)nc2ccccc12
InChIKey: QSKRYSBCUUFNBZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3) assessed as reduction of DCIP using dihydroorotate as substrate preincubated for 30 mins followed by substrate addition in presence of CoQ10 measured after 1 hr
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 344.35, ALogP 4.8, HBA 3, HBD 1, PSA 63.08, QED 0.54
Compound (SMILES): O=C(NO)C1CN(C(=O)c2ccc(F)cc2)CCN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: BYOSMGKHTPNKHS-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum 3D7 FLN (55 to 1193 residues) expressed in Escherichia coli BL21 using Dabcyl-HKRHSFRMRG-EDANS as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 486.32, ALogP 1.61, HBA 5, HBD 2, PSA 107.02, QED 0.5
Compound (SMILES): CNC(=O)c1ccc(Sc2cccc(NC(=S)Nc3ccc(Cl)cc3)c2)nc1
InChIKey: BQRNMRCSXAMKMF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) using MEK1 as substrate measured after 2 hrs by ELISA
Measurement: IC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 428.97, ALogP 5.05, HBA 4, HBD 3, PSA 66.05, QED 0.49
Compound (SMILES): c1ccc(Nc2cc(CNCCN3CCCCC3)cc(CNCCN3CCCCC3)c2)c(CN2CCOCC2)c1
InChIKey: PAFMRDKEWWXTBK-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 40 residues) production measured after 24 hrs
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 548.82, ALogP 4.41, HBA 7, HBD 3, PSA 55.04, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4nc(Sc5ccccc5)n([C@H]5CC[C@H](O)CC5)c4n3)cc2)CC1
InChIKey: GACHVPHWYJEGML-YHBQERECSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using poly (Glu, Tyr) as substrate after 40 mins by kinase-glo plus luminescence assay
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 515.69, ALogP 4.95, HBA 9, HBD 2, PSA 82.34, QED 0.37
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1c[nH]c2cccc(OCc3ccccc3)c12
InChIKey: UKAIOQLHMXDTAD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length recombinant human untagged ERalpha expressed in Sf insect cells by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.59, ALogP 7.65, HBA 2, HBD 2, PSA 45.25, QED 0.29
Compound (SMILES): COc1c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc2oc3cccc(OC)c3c(=O)c2c1O
InChIKey: DKVHONIFDCLSLM-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) using 3-PG as substrate preincubated for 2 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.43, ALogP 4.49, HBA 7, HBD 2, PSA 115.07, QED 0.39
Compound (SMILES): CSc1nc2ncnc(NCc3nc(O)c(O)c(C(=O)O)n3)c2cc1Br
InChIKey: TZXDDORRILDWBQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 polymerase using PPT57 DNA/Cy5-labeled PPT24 as template/primer preincubated for 10 mins followed by dNTP addition measured after 5 mins by bromophenol blue staining based phosphor imaging analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.25, ALogP 2.02, HBA 10, HBD 4, PSA 154.24, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(C4CCN(C)CC4)cc3)n2)c1
InChIKey: VOQOQHOMLQSEND-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using tyrosine04 peptide as substrate after 60 mins in presence of ATP by Z-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.57, ALogP 4.8, HBA 6, HBD 4, PSA 111.28, QED 0.37
Compound (SMILES): CCC(C#N)c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl
InChIKey: XZXSOZFHHMLWTA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 419.74, ALogP 6.56, HBA 4, HBD 0, PSA 44.85, QED 0.48
Compound (SMILES): CCOC(=O)c1ccc(N/C=C/C(=O)c2ccc(NC(=S)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)cc2)cc1
InChIKey: VXHGOLQAVBBYGS-CZIZESTLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 after 2.5 hrs by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 601.71, ALogP 5.68, HBA 8, HBD 4, PSA 138.52, QED 0.07
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CC(C)(C)CC(=O)Nc3ccc(C#N)cc3)ccc21
InChIKey: AWDLQRWCGUOKFJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 452.56, ALogP 6.07, HBA 4, HBD 2, PSA 86.92, QED 0.36
Compound (SMILES): O=S(=O)(Cc1ccc(C(F)(F)F)cc1)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: PYPJNGCWOBAFMS-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 480.51, ALogP 6.95, HBA 2, HBD 2, PSA 61.96, QED 0.29
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: FHPSMRJHTSYURF-DEOSSOPVSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TGase 2 using Z-Glu(HMC)-Gly-OH as substrate measured at 20 secs interval over 900 secs by fluorimetric assay
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 508.59, ALogP 2.31, HBA 4, HBD 2, PSA 98.82, QED 0.36
Compound (SMILES): Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIKey: JSSXECWQTMVFOA-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human small intestinal SGLT1 expressed in CHOK1 cells assessed as decrease in [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition and measured after 2 hrs by TopCount method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 370.45, ALogP 1.2, HBA 5, HBD 4, PSA 90.15, QED 0.65
Compound (SMILES): O=c1oc(OCc2ccccc2)nc2cccc(Cl)c12
InChIKey: QHUWBUJMTMSQDL-UHFFFAOYSA-N
Target: Rhomboid protease GluP (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54493
Assay: Competitive inhibition of Bacillus subtilis rhomboid YqgP preincubated for 30 mins followed by FP-Rh addition measured after 1 hr by gel-based ABPP method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 287.7, ALogP 3.42, HBA 4, HBD 0, PSA 52.33, QED 0.74
Compound (SMILES): Nc1nc(N)c2nc(/C=C/CCCc3ccccc3)ccc2n1
InChIKey: ZXRGAPKJEYJHPL-UXBLZVDNSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 305.38, ALogP 3.23, HBA 5, HBD 2, PSA 90.71, QED 0.71
Compound (SMILES): Cc1cccc(C)c1C(=O)NC(c1ccc(S(=O)(=O)CC2CC2)cc1)C12CCC(CC1)CN2C
InChIKey: CKKMZLAQPYMGKP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 480.67, ALogP 4.83, HBA 4, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): CC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(C(=O)N(C)C3CC3)c(F)c1)C2
InChIKey: YQDFTBPLJALAGF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by HTRF assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 460.59, ALogP 5.26, HBA 4, HBD 0, PSA 59.08, QED 0.5
Compound (SMILES): O=C(O)c1cc(-c2ccc(Br)cc2)nc(-c2ccc(Oc3ccccc3)cc2)c1
InChIKey: BRVNIGIAFOOHJJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of TAMRA-Bak peptide from His6-MBP-tagged recombinant human MCl-1 (172 to 327 residues) expressed in HMS174 (DE3) cells by fluorescence polarization assay
Measurement: Ki = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 446.3, ALogP 6.67, HBA 3, HBD 1, PSA 59.42, QED 0.37
Compound (SMILES): O=C(O)c1cc(-c2ccc(Br)cc2)cc(-c2ccc3c(c2)OCO3)n1
InChIKey: DCTPNRGIRMGROJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of TAMRA-Bak peptide from His6-MBP-tagged recombinant human MCl-1 (172 to 327 residues) expressed in HMS174 (DE3) cells by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 398.21, ALogP 4.61, HBA 4, HBD 1, PSA 68.65, QED 0.7
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)Oc2ccccc2C(F)(F)F)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: JOCXFGCDDHECQY-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 594.44, ALogP 4.08, HBA 6, HBD 2, PSA 122.24, QED 0.33
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)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)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](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)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](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: PUFLOCDATQTFGK-BYPGACHISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP level after 5 hrs by CRE driven luciferase reporter gene assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 3382.72
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2CC[C@@H](Nc3ncnc4[nH]ccc34)C2)c1
InChIKey: MCKHNESRNJHRCO-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-end residues) in presence of ATP
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 368.42, ALogP 1.7, HBA 6, HBD 2, PSA 114.77, QED 0.72
Compound (SMILES): COc1ccc2c(c1)OCCC(c1ccc(O)cc1)=C2c1ccc(OCC(=O)O)cc1
InChIKey: FHQIIKRFNZDFNJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor alpha after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 418.45, ALogP 4.61, HBA 5, HBD 2, PSA 85.22, QED 0.61
Compound (SMILES): CN(Cc1ccc(OCCCN)cc1)c1nc2ccc(Oc3ccccc3)cc2s1.O=C(O)C(F)(F)F
InChIKey: GHTNCGYGPHBEFH-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as decrease in KCl-induced calcium mobilization measured after 600 secs post compound addition and 300 secs post KCl addition in presence of CaV1 blocker nifedipine by calcium 4 dye-based FLIPR assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 419.55, ALogP 5.45, HBA 6, HBD 1, PSA 60.61, QED 0.37
Compound (SMILES): O=C1CCC(=O)N1c1cnc(Cl)nc1Nc1ccccc1
InChIKey: CSKWBYYKKMVLPH-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.72, ALogP 2.53, HBA 5, HBD 1, PSA 75.19, QED 0.7
Compound (SMILES): CCCC(=O)Nc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)sc2n1
InChIKey: OCZKWWSNGOLFQE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal GST-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Kinase-GLo luminescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 533.58, ALogP 4.89, HBA 8, HBD 2, PSA 123.17, QED 0.33
Compound (SMILES): CN1CC2CCC1([C@H](NC(=O)c1ccnc(Cl)c1Cl)c1ccccc1)CC2
InChIKey: XVRNLXDKHRNHES-TUVDCLKLSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 404.34, ALogP 4.73, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCOCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: GTNKJAQFNLNJAR-KRMOPOIMSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS/15 mg/ml HSA by luciferase reporter gene assay
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 671.02, ALogP 9.35, HBA 4, HBD 2, PSA 61.8, QED 0.2
Compound (SMILES): CN1CC2CCC1([C@H](NC(=O)c1c(Cl)cccc1Cl)c1ccccc1)CC2
InChIKey: SXXVTNWHZXGLDD-YOMPXFNTSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 403.35, ALogP 5.34, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(C(=O)OCC)n1C
InChIKey: CORHDMNWOGVBQR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length recombinant human untagged ERalpha expressed in Sf insect cells by fluorescence polarization assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 357.49, ALogP 5.1, HBA 4, HBD 1, PSA 51.46, QED 0.67
Compound (SMILES): COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccncc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
InChIKey: DOWWIEOHGSJGAH-VNXRSIPHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate measured after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 616.47, ALogP 5.11, HBA 10, HBD 2, PSA 149.7, QED 0.22
Compound (SMILES): COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)C1=O
InChIKey: UPHOKDWJASCSMN-GOSISDBHSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human KLK7 using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 565.1, ALogP 1.7, HBA 7, HBD 2, PSA 123.65, QED 0.44
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(NCCN(C)C)nc(Nc2ccc(C#N)cc2)n1
InChIKey: YHMDEFKWDBLHED-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using poly (A)/oligo (dT)15 as template/primer assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 453.55, ALogP 5.01, HBA 8, HBD 2, PSA 109.89, QED 0.44
Compound (SMILES): CCOC(=O)N/C=C/C(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1
InChIKey: VLPXTRWNANTGBU-JQIJEIRASA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 after 2.5 hrs by ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 525.61, ALogP 4.13, HBA 7, HBD 4, PSA 138.52, QED 0.18
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccccn3)cc2)nc2ccccc12
InChIKey: MUZYLLKDTLIJMF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3) assessed as reduction of DCIP using dihydroorotate as substrate preincubated for 30 mins followed by substrate addition in presence of CoQ10 measured after 1 hr
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 4.66, HBA 3, HBD 1, PSA 63.08, QED 0.59
Compound (SMILES): Cc1cn([C@H]2C[C@H](C3(c4ccc(NC(=O)CCCCCC(=O)NO)cc4)SCCCS3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O
InChIKey: WNFFFEKXYPWSOF-IWVFXYMLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in HEK293T cells using Ac-KGLGK(Ac)-MCA as substrate after 30 mins in presence of DTT by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 707
Compound (SMILES): CC(=O)NCCCC(=O)Nc1ccc2cnn(-c3cncc(C#N)n3)c2c1
InChIKey: WXDJSODATUPUCS-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human full length N-terminal His6-tagged CK2alpha expressed in Sf21 insect cells using CK2tide as substrate treated for 20 mins measured after 90 mins in presence of MgCl2 by caliper mobility shift assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 363.38, ALogP 1.54, HBA 7, HBD 2, PSA 125.59, QED 0.64
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)CCO4)CC2)ccc1C(C)C
InChIKey: NCUDDTNIVQDLQO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 465.63, ALogP 5.3, HBA 5, HBD 0, PSA 48, QED 0.45