lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: DPQVXMOIEVMPBL-BVXBXOQYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human matriptase (596 to 855 residues) expressed in Escherichia coli using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 685.85, ALogP 2.84, HBA 8, HBD 7, PSA 199.39, QED 0.04
Compound (SMILES): CCN(CC)c1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)c1
InChIKey: MFXYPZFQMDMZNN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 41966 nM (pChEMBL 4.380000114440918)
Descriptors: MW 414.51, ALogP 5.42, HBA 4, HBD 3, PSA 85.94, QED 0.39
Compound (SMILES): O=C1/C(=C/c2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CCCc2ccccc2)[C@H]1O5
InChIKey: MNVBHTVEKDPEHG-FPXVUPNWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cells
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 493.6, ALogP 4.44, HBA 5, HBD 2, PSA 70, QED 0.51
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC4(C(=O)N5CCN(C)CC5)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QDVUVZOYCHIIBM-ZOROSQJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human HA-tagged SGLT2 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 611.81, ALogP 2.17, HBA 8, HBD 4, PSA 122.57, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)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: LMZVIJUUIUQYQI-OWKUVMJRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin 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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1029.3
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccccc3O)cc12
InChIKey: SZRFDSHUSQGOKS-VWLOTQADSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 436.52, ALogP 5.45, HBA 5, HBD 4, PSA 94.06, QED 0.28
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4nc5ccccc5o4)C3)c(N)c2c1C
InChIKey: FLSMDRDULZDAQF-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 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 394.46, ALogP 2.65, HBA 8, HBD 2, PSA 110.17, QED 0.55
Compound (SMILES): O=C(NCCc1nccs1)c1cnc2c(SSc3cccc4cc(C(=O)NCCc5nccs5)cnc34)cccc2c1
InChIKey: RNEOHKZPZKEZCQ-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 628.83, ALogP 6.44, HBA 10, HBD 2, PSA 109.76, QED 0.16
Compound (SMILES): Cc1cc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)ccn1
InChIKey: QBNPDTYLZZYINV-GCJKJVERSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 392.51, ALogP 3.12, HBA 6, HBD 3, PSA 111.33, QED 0.63
Compound (SMILES): N#Cc1c(N=Cc2ccc3ccccc3c2)c(C(=O)Nc2ccccc2)n2c1CCC2
InChIKey: DKTGIBONDZBFMV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 404.47, ALogP 5.46, HBA 4, HBD 1, PSA 70.18, QED 0.46
Compound (SMILES): Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(C(F)(F)F)c(-c3ccccc3)c(C(F)(F)F)c2c1
InChIKey: VPSNJCYEACNZCO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from recombinant human RORgammat LBD expressed in Escherichia coli BL21 (DE3) cells assessed as inhibition of co-activator SRC1 peptide recruitment by thermofluor assay
Measurement: Kd = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 561.91, ALogP 7.61, HBA 4, HBD 1, PSA 50.94, QED 0.23
Compound (SMILES): COc1cc(C(=O)C(CCC2CCN(Cc3cccc(C)c3)CC2)C(C)=O)ccc1O
InChIKey: APQOQSHPMANQOF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 423.55, ALogP 4.79, HBA 5, HBD 1, PSA 66.84, QED 0.46
Compound (SMILES): COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccc(F)cc1.CS(=O)(=O)O.CS(=O)(=O)O
InChIKey: ZYAUEAYDZBUDJY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 417.51, ALogP 2.77, HBA 6, HBD 0, PSA 54.78, QED 0.64
Compound (SMILES): O=c1[nH]c2ccc(-c3cc(C[C@]4(O)CC[C@@H](Cc5ccc(Cl)cc5)CC4)no3)cc2o1
InChIKey: NWCPNUBZIAIXME-ONEIWYMKSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B expressed in Hek293 cells co-expressing mouse NR1 assessed as inhibition of glutamic acid/glycine-induced intracellular Ca2+ levels measured after 1 day post induction by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 438.91, ALogP 5.14, HBA 5, HBD 2, PSA 92.26, QED 0.45
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3ccccc3)c(=O)n12
InChIKey: XLCBQUCCOPILIO-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 402.48, ALogP 3.75, HBA 8, HBD 2, PSA 109.1, QED 0.54
Compound (SMILES): Clc1ccc(-c2nnnn2CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: XXMLWQYMGPXGPP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of re-uptake of [3H]-NE at human NET expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 395.94, ALogP 4.34, HBA 5, HBD 0, PSA 46.84, QED 0.6
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)C(=O)N[C@@H](C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: ZNOGCBHMCBWPGW-ROUUACIJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66 K103N mutant 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 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 539.06, ALogP 4.66, HBA 5, HBD 3, PSA 121.02, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: GIMCEJHHVZTJFO-IDJWSHLSSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2R expressed in CHO cell membranes assessed as [35S]GTPgammaS binding after 120 mins by liquid scintillation method
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1810.19
Compound (SMILES): CCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@@H](C)Cn1cc(-c2ccc(F)cn2)cn1
InChIKey: KETDPAVPRYOAGQ-KRWDZBQOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 0.767 nM (pChEMBL 9.119999885559082)
Descriptors: MW 433.49, ALogP 3.52, HBA 7, HBD 0, PSA 81.73, QED 0.45
Compound (SMILES): CSc1sc(C(=O)Nc2ccccn2)c2c1-c1sncc1CC2
InChIKey: XKOVBCPMWPZBSI-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK8/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 359.5, ALogP 4.34, HBA 6, HBD 1, PSA 54.88, QED 0.71
Compound (SMILES): O=C(NC1CC1)c1cc2c(N3CCCC3c3ccccn3)ccnc2[nH]1
InChIKey: FRNHHYUZCQHVBO-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Binding affinity to MTH1 in human K562 cells assessed as concentration required to achieve half of the maximal stabilization of protein at 54 degC after 60 mins by cellular thermal shift assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 347.42, ALogP 3.19, HBA 4, HBD 2, PSA 73.91, QED 0.76
Compound (SMILES): N#Cc1ccc(-n2nc(C(=O)N3CCC[C@@H](N)C3)cc2OCC(=O)N2CCOCC2)cc1
InChIKey: RKUPUMBIQSFXAA-QGZVFWFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli by SPR analysis
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 438.49, ALogP 0.54, HBA 8, HBD 1, PSA 126.71, QED 0.72
Compound (SMILES): COc1ccc(OC[C@@H]2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: JLDCFMMLFCEFCP-AREMUKBSSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 465.98, ALogP 5.95, HBA 4, HBD 0, PSA 48, QED 0.43
Compound (SMILES): FC(F)(F)c1c(-c2ccc(NC3CC3)c(Cl)c2)ccn2c(CC3CC3)nnc12
InChIKey: AONHSWKVTDQGAU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 406.84, ALogP 5.6, HBA 4, HBD 1, PSA 42.22, QED 0.6
Compound (SMILES): Brc1ccc2c(Nc3ccccc3)ccnc2c1
InChIKey: RYXUNSQQMIDPAQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human wild type ALK using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 65700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 299.17, ALogP 4.74, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): Cl.O=C(O)c1cccc(O[C@H]2CN[C@H](C(=O)O)C2)c1
InChIKey: IWNYVPCMSYWACS-UXQCFNEQSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]NF608 from eGFP-fused recombinant rat full length GluK1 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 251.24, ALogP 0.58, HBA 4, HBD 3, PSA 95.86, QED 0.72
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc3nc(CC)c(N(C)c4nc(-c5ccc(Cl)cc5)cs4)n3c2)CC1
InChIKey: IJBGDWHAQJDQDM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 567.12, ALogP 5.79, HBA 8, HBD 1, PSA 92.07, QED 0.3
Compound (SMILES): O=C(NCCc1ccccc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: YSPUAESWBDZIDY-GMAHTHKFSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.55, ALogP 4.3, HBA 5, HBD 2, PSA 68.82, QED 0.51
Compound (SMILES): O=C(c1nccs1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)c(F)c1)C2
InChIKey: SKSXFFSIYMFQNH-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of dexamethasone-induced tyrosine amino transferase activity preincubated for 30 mins followed by dexamethasone addition measured after 20 hrs
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 556.59, ALogP 4.65, HBA 7, HBD 0, PSA 85.16, QED 0.33
Compound (SMILES): Cc1noc(C)c1CCS[C@@H](CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C)C(=O)O
InChIKey: GHSLOUYTJZIIRU-CCMSRGMGSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1222.43
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)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: CITXKWUJEIHJAG-FVMQRRFMSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin 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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1051.35
Compound (SMILES): CCCCCC[C@@H]1C(=O)O[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: FPLNXKZEBMVXOZ-HSNHEXMOSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS thioster domain preincubated for 30 mins followed by 4-methylumbelliferyl heptanoate substrate addition measured every 5 mins for 60 mins by fluorescence assay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 623.75, ALogP 4.33, HBA 8, HBD 3, PSA 149.13, QED 0.12
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)N/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: JNRQCXGELOTCAJ-WSDLNYQXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase-2 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue indicator based assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 480.53, ALogP 4.69, HBA 10, HBD 2, PSA 135.55, QED 0.15
Compound (SMILES): Cc1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)c1
InChIKey: SSZUHZABDOLUMK-GVKWWOCJSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of GABAA receptor alpha4beta3delta (unknown origin) expressed in CHO cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch clamp assay
Measurement: EC50 = 1355 nM (pChEMBL 5.869999885559082)
Descriptors: MW 398.59, ALogP 4.78, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): C(=C1\c2ccccc2-c2c1ccc1ccccc21)\c1cc2c3c(cccc3c1)-c1ccccc1-2
InChIKey: KBGHTAZKYDRVMS-ZCTHSVRISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig APN
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 428.53, ALogP 9.21, HBA 0, HBD 0, PSA 0, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: ZFLBBXPMYWUWNU-XFKJAIHHSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human matriptase (596 to 855 residues) expressed in Escherichia coli using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 775.98, ALogP 5.31, HBA 8, HBD 6, PSA 188.39, QED 0.03
Compound (SMILES): C[C@@H]1CN(CCCCc2ccccc2)CCCN1Cc1ccccc1
InChIKey: ZRAMBHMSKOXJSM-OAQYLSRUSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 336.52, ALogP 4.61, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): O=c1c(C2NCCc3c2[nH]c2ccccc32)c(O)[nH]c(=S)n1Cc1ccc(F)cc1
InChIKey: ZJHUDWNYBZVQFU-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5 beta1 integrin (unknown origin) by cell proliferation assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 422.49, ALogP 3.52, HBA 5, HBD 4, PSA 85.84, QED 0.38
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)Cc1ccc(Cl)cc1
InChIKey: MYOSQRYXSXMDDL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase L100I mutant assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 357.22, ALogP 3.01, HBA 4, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): CSc1nc(N2CCCCC2)c2ccn(Cc3ccc(F)cc3)c2n1
InChIKey: WCTJLMVSZAACPV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant full length N-terminal His6-tagged Src expressed in Sf21 cells using KVEKIGEGTYGVVYK as substrate after 10 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.47, ALogP 4.33, HBA 5, HBD 0, PSA 33.95, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(-c3ccccc3)c2)c1
InChIKey: MWZVWOFYGZBIGX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Allosteric modulation of CB1 receptor in CD-1 mouse cerebellar membranes assessed as inhibition of CP55,940-induced [35S]GTPgammaS binding after 60 mins
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 398.89, ALogP 7.32, HBA 1, HBD 2, PSA 41.13, QED 0.37
Compound (SMILES): COC(=O)c1cccc(NC(=O)COc2ccc(C(F)(F)F)cc2)c1
InChIKey: DBCMYCSOMJQUIU-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 353.3, ALogP 3.51, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(Nc3ccccc3)c12
InChIKey: SFLIKVUJCXDBHG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 250.26, ALogP 2.16, HBA 5, HBD 3, PSA 103.41, QED 0.65
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3cccc(Cl)c3)cc2O)n1
InChIKey: UHTFVECRVAXGGL-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 321.75, ALogP 3.05, HBA 6, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(C3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12)c1ccccc1
InChIKey: ITQCGVCOZPZMSI-VWLOTQADSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 599.74, ALogP 9.2, HBA 3, HBD 1, PSA 45.23, QED 0.23
Compound (SMILES): O=C1NC2(CCCCC2)n2c1c(Cl)cc(Nc1cc(NC(=O)C3CC3)ncn1)c2=O
InChIKey: RLDAVKBTPHGEED-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of full length N-terminal GST-tagged recombinant human MNK2 expressed in baculovirus expression system using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 428.88, ALogP 2.74, HBA 7, HBD 3, PSA 118.01, QED 0.69
Compound (SMILES): COc1cc(-c2ccnc(NC(C)=O)c2)ccc1OC[C@@H](N)CC(C)C
InChIKey: DKKCUFUUVDZUCP-KRWDZBQOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 357.45, ALogP 3.47, HBA 5, HBD 2, PSA 86.47, QED 0.76
Compound (SMILES): CC(C)(O)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1
InChIKey: QOYZOQGTMJEGPV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Cy3B-labeled ligand binding to recombinant human ERG expressed in HEK293 cells by fluorescence polarization method
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 286.25, ALogP 3.2, HBA 3, HBD 2, PSA 58.14, QED 0.91
Compound (SMILES): CC1(C)Oc2cc(C#Cc3ccccc3)ccc2-c2[nH]c(-c3c(C#N)cccc3C#N)nc21
InChIKey: KWGRFWLONFKHFS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in CHO cells assessed as reduction in PGE2 formation using PGH2 a substrate preincubated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 24.76 nM (pChEMBL 7.610000133514404)
Descriptors: MW 426.48, ALogP 5.51, HBA 4, HBD 1, PSA 85.49, QED 0.41
Compound (SMILES): O=C(CC1(c2ccc(F)cc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIKey: SZLRYNWIWOWVSN-OOKBQVIVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 359.44, ALogP 2.08, HBA 3, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): Nc1nc(N[C@H]2CC[C@H](O)CC2)c2cc[nH]c2n1
InChIKey: DWBHHTHUCSJKQZ-ZKCHVHJHSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 247.3, ALogP 1.26, HBA 5, HBD 4, PSA 99.85, QED 0.64
Compound (SMILES): COC1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-VYIIXAMBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)c2c(N=Cc3cccs3)c(C#N)c3n2CCC3)cc1
InChIKey: KBPSBAPMLMRGTN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 374.47, ALogP 4.68, HBA 5, HBD 1, PSA 70.18, QED 0.67
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4ccc(C#N)n4)CC[C@@H]32)C1
InChIKey: IPSNRKIXJQOHNO-NYBDTYKHSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of GABAA receptor alpha4beta3delta (unknown origin) expressed in CHO cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch clamp assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.57, ALogP 4.34, HBA 5, HBD 1, PSA 78.91, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: ZYEHBONEFWSELV-SKXFTCKDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 858.78, ALogP 2.69, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): c1cc2c(c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c1)OCO2
InChIKey: VNTUKPYPJVHFHA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO cells assessed as beta-arrestin recruitment after 90 mins by beta-galactosidase complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 5.56, HBA 2, HBD 2, PSA 50.04, QED 0.44
Compound (SMILES): Cc1ccc2c(=O)nc(N3CCOCC3)oc2c1-c1cccc2c1sc1ccccc12
InChIKey: VPYRSXPDUGEZKG-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human HeLa nuclear extracts incubated for 40 mins using calf thymus DNA and fluoroscein-p53[Ser15]-peptide by Lanthascreen time resolved fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 428.51, ALogP 5.37, HBA 6, HBD 0, PSA 55.57, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)OCCCCc2ccc(N(CCCl)CCCl)cc2)cc1
InChIKey: WYVGERUFLACWQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 502.46, ALogP 3.87, HBA 5, HBD 2, PSA 101.73, QED 0.32
Compound (SMILES): CC(C)C/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: UCXOFWMSZIFPGX-DQSJHHFOSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P62509
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused mouse ERRgamma ligand binding domain expressed in African green monkey CV1 cells assessed as decrease in receptor transcriptional activity after 45 hrs by luciferase reporter gene assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 415.58, ALogP 6.34, HBA 3, HBD 1, PSA 32.7, QED 0.41
Compound (SMILES): S=C(SSC(=S)N1CCOC(COc2cccc3ccccc23)C1)N1CCOC(COc2cccc3ccccc23)C1
InChIKey: ZKJMGWRPIJJXKS-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: Ki = 22573 nM (pChEMBL 4.650000095367432)
Descriptors: MW 636.89, ALogP 6.8, HBA 8, HBD 0, PSA 43.4, QED 0.17
Compound (SMILES): Fc1ccc(-c2ccccc2NCCCn2ccnc2)cc1
InChIKey: JDQKPDYNHSJYNR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 295.36, ALogP 4.19, HBA 3, HBD 1, PSA 29.85, QED 0.69
Compound (SMILES): O=C(c1ccnc(Cl)c1)N1CC2(CCN(C/C=C/c3ccc(Cl)cc3)CC2)c2cc(F)ccc21
InChIKey: UJLKLUQGBGSJOO-OWOJBTEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortex membranes incubated for 120 mins by liquid scintillation counting
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 496.41, ALogP 6.23, HBA 3, HBD 0, PSA 36.44, QED 0.4
Compound (SMILES): O=C(NCCc1ccccn1)n1c(-c2cccs2)cc2ccccc21
InChIKey: WDNYTEIRGJADIJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 > 81010 nM (pChEMBL 4.091000080108643)
Descriptors: MW 347.44, ALogP 4.57, HBA 4, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/Cn3cccc(c3=O)C(=O)N2)CC1
InChIKey: CCXJCTFWPYNFQK-KROLTMCQSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.9, ALogP 1.96, HBA 6, HBD 2, PSA 113.22, QED 0.68
Compound (SMILES): CNC(=O)c1c[nH]c2cnc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc12
InChIKey: PMTIZFJVBGFTFB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His tagged recombinant BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 436.47, ALogP 4.34, HBA 5, HBD 2, PSA 78.84, QED 0.5
Compound (SMILES): CN1C(=O)C2c3c(n(Cc4ccc(C(=O)NO)cc4)c4ccccc34)CCN2C1=O
InChIKey: CYETZOGOURJTFW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal GST-tagged HDAC2 expressed in baculovirus-infected insect cells using RHKK(Ac)AMC as substrate after 60 mins by fluorimeter
Measurement: Ki = 995 nM (pChEMBL 6)
Descriptors: MW 404.43, ALogP 2.3, HBA 5, HBD 2, PSA 94.88, QED 0.4
Compound (SMILES): CCc1ccc(-n2nccc2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIKey: HYYKTJKKYLOCRT-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-K1 cells assessed as increase in intracellular calcium flux by DiscoveRx PathHunter beta-arrestin assay
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 378.47, ALogP 4.65, HBA 4, HBD 1, PSA 64.35, QED 0.62
Compound (SMILES): CC(C)(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)CNCC1CCOCC1
InChIKey: HJXPGNYZSGLODV-WDYNHAJCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 490.74, ALogP 4.91, HBA 5, HBD 2, PSA 49.42, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: PJQQHDMMDOTPEL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR2 (403 to 822 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.78, ALogP 5.9, HBA 7, HBD 2, PSA 94.6, QED 0.35
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3cccc(Br)c3)c(N)c2c1C
InChIKey: PROBHYQJQDBSLS-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 coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 391.29, ALogP 3.58, HBA 5, HBD 2, PSA 80.9, QED 0.72
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)c3ccc(Br)cc3)[C@@H](c3ccc(Cl)cc3)C2)cnn1-c1cccc(C#N)c1
InChIKey: BDGKKHWJYBQRIE-HHHXNRCGSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of human recombinant full-length His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 insect cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.89, ALogP 5.81, HBA 5, HBD 0, PSA 82.23, QED 0.3
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc(C(OC)C3CCN(C(=O)CO)CC3)c(Cl)c2C1=O
InChIKey: AARGZKBSIZRPJQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 552.46, ALogP 3.12, HBA 6, HBD 2, PSA 112.17, QED 0.55
Compound (SMILES): COc1ccc2ccc(CCNC(C)=O)cc2n1
InChIKey: OSQYQPIYGUJVKI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 244.29, ALogP 1.92, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): Cn1c(C#N)cc(Br)c1-c1ccc(O)cc1
InChIKey: DJBFQNGXQMAWCW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in African green monkey CV-1 cells after 17 hrs by ARE luciferase reporter gene assay
Measurement: EC50 = 1644.6 nM (pChEMBL 5.78000020980835)
Descriptors: MW 277.12, ALogP 3.03, HBA 3, HBD 1, PSA 48.95, QED 0.87
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccccc3)c3c(N)ncnc32)C1
InChIKey: PRYICAVDSVRANS-VDZSZVPASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 405.51, ALogP 2.36, HBA 7, HBD 1, PSA 93.17, QED 0.66
Compound (SMILES): C1=C(c2cccc(-c3nc4ccc(OCCCN5CCCC5)cc4o3)c2)CCNC1
InChIKey: PWBDDGJWWXNDJC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of CL264-induced NF-kappaB activation after 24 hrs by spectrophotometry based SEAP reporter gene assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 403.53, ALogP 4.74, HBA 5, HBD 1, PSA 50.53, QED 0.58
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1ccc(Nc2ncc3ncn(C4CCCC4)c3n2)cc1
InChIKey: VVLZMZLPHWSQJU-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.57, ALogP 5.14, HBA 8, HBD 2, PSA 111.03, QED 0.3
Compound (SMILES): O=C(NCc1c(F)cccc1F)c1cccc(NCc2nnc3n2CCOc2cnccc2-3)c1
InChIKey: IXXFFNLFAIHVPM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 462.46, ALogP 3.55, HBA 7, HBD 2, PSA 93.96, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: QVFMMHOEVIUUSW-YYZDLUAOSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]-human ANP from His-tagged and Fc fragment containing human NPR-3 extracellular domain expressed in FreeStyle 293 cells incubated for 2 hrs by top count method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1140.38
Compound (SMILES): Cc1c(CN(C)C)c2ccccc2n1S(=O)(=O)c1cccc(/C=C/C(=O)NO)c1
InChIKey: SEYPQAFEPPFVGA-VAWYXSNFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal GST-tagged HDAC2 expressed in insect cells using RHKK(Ac) as substrate after 60 mins by fluorimetric method
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 413.5, ALogP 2.77, HBA 6, HBD 2, PSA 91.64, QED 0.37
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: YCXFMKSDGFNCED-JETRBJTASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1008.15
Compound (SMILES): Nc1nc(NCc2cc(C3CC3)on2)c2c(ccn2Cc2ccccn2)n1
InChIKey: OJZYXAZTEYEIAX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from human ERG
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.41, ALogP 2.93, HBA 8, HBD 2, PSA 107.68, QED 0.54
Compound (SMILES): Cc1ccccc1Oc1ccc2c(c1)S(=O)(=O)NCN2C1CC1
InChIKey: AYBKVNSABKVZCY-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 330.41, ALogP 3.01, HBA 4, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): c1ccc2c(c1)CCN1CCCC21
InChIKey: UFFWABKYFLFHDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 173.26, ALogP 2.38, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): O=c1oc2cc(O)c(Br)cc2cc1-c1nnn[nH]1
InChIKey: IEOCZMMMUATZGE-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as induction of cell desensitization to 1 uM zaprinast preincubated for 1 hr followed by zaprinast stimulation measured after 8 minutes by DMR assay
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 309.08, ALogP 1.44, HBA 6, HBD 2, PSA 104.9, QED 0.66
Compound (SMILES): CC(C)C[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: AKQSDMROGDLYTR-KRWDZBQOSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.38, ALogP 3.89, HBA 2, HBD 1, PSA 41.46, QED 0.92
Compound (SMILES): C[C@H]1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3ccc4ncccc4c3)CC2)nn1
InChIKey: LINNPGZJDJYBQA-SFHVURJKSA-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 452.58, ALogP 2.91, HBA 7, HBD 0, PSA 82.53, QED 0.6
Compound (SMILES): O=C(NC1(c2ccccc2)CC1)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)ccc12
InChIKey: UIVOZBSCHXCGPS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 691.64, ALogP 8.55, HBA 4, HBD 1, PSA 48.47, QED 0.21
Compound (SMILES): Cn1c(SCCCN2CCC3(CC2)CCN(c2ccc(F)cc2)CC3)nnc1-c1ccccc1
InChIKey: ZFMUBWAYZJMZAS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 9792 nM (pChEMBL 5.010000228881836)
Descriptors: MW 479.67, ALogP 5.49, HBA 6, HBD 0, PSA 37.19, QED 0.33
Compound (SMILES): CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(C#CCCCC(=O)N3CCOCC3)c2c(=O)n1-c1ccccc1
InChIKey: KPJXGWRXGKQPPN-DEOSSOPVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 591.68, ALogP 3.16, HBA 11, HBD 3, PSA 178.07, QED 0.2
Compound (SMILES): CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: VNLDBIQVDNGTTJ-RKGCBODKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 790.92, ALogP 1.83, HBA 8, HBD 8, PSA 230.28, QED 0.07
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2CCCO[C@H]2c2ccccc2)cc1F
InChIKey: ILRYYTDUGVPGAN-QRWLVFNGSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 482, ALogP 5.32, HBA 6, HBD 2, PSA 80.32, QED 0.48
Compound (SMILES): Cc1[nH]c(-c2ccccc2N)cc1C(N)=O
InChIKey: UBOQKPCXNYZXEW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 215.26, ALogP 1.67, HBA 2, HBD 3, PSA 84.9, QED 0.67
Compound (SMILES): c1ccc(CC2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: TUWYMTUEGKNJJQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.62, ALogP 5.2, HBA 5, HBD 0, PSA 46.84, QED 0.35
Compound (SMILES): CCOC(=O)[C@H](CC(C)C)N[C@H]1CC[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIKey: YPZOCKHNHHMXDI-QONNDPFASA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (75 to 526 residues) (unknown origin) expressed in Sf9 insect cells after 120 mins
Measurement: IC50 = 1323 nM (pChEMBL 5.880000114440918)
Descriptors: MW 541.7, ALogP 6.52, HBA 8, HBD 2, PSA 104.29, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: KVUFNFVMLPPTDD-JUSWCQPHSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 1156.36