lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2ccc(-c3cnc4[nH]ccc4c3)cc2OCCN1Cc1cccc(C(F)(F)F)c1
InChIKey: AEKIWHCPAQTKAP-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 437.42, ALogP 5.28, HBA 3, HBD 1, PSA 58.22, QED 0.47
Compound (SMILES): CCn1cc(NC(=O)NCc2ccc(Cl)cc2)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21
InChIKey: UZJWRPJJZOHFGT-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 524.09, ALogP 5.72, HBA 6, HBD 3, PSA 82.42, QED 0.29
Compound (SMILES): Cc1ccc(CO[C@H]2CCCN(Cc3ccc(C#N)cc3)C2)cc1
InChIKey: PPZBZJPCFRFDCX-NRFANRHFSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 320.44, ALogP 4.05, HBA 3, HBD 0, PSA 36.26, QED 0.83
Compound (SMILES): O=C(NC1CCCC1)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: KQBQKSGCGXCPPX-DTXPUJKBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 588.75, ALogP 3.44, HBA 5, HBD 3, PSA 116.84, QED 0.48
Compound (SMILES): CCCCc1sc(C2CCN(CCCCc3cn(CC)c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: NSENBDCCFCVWNF-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 651.32, ALogP 10.65, HBA 6, HBD 0, PSA 54.08, QED 0.12
Compound (SMILES): O=C(Nc1ccn(-c2ccncc2)n1)C1(c2ccccc2F)CC1
InChIKey: VFXZPQVXRXXCIS-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 322.34, ALogP 3.08, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H]1Cc2cn(nn2)C[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O)C(C)C
InChIKey: IQWRXNYCEDGJGX-SKPPGDDKSA-N
Target: Carbon storage regulator (SINGLE PROTEIN), Escherichia coli
UniProt: P69913
Assay: Inhibition of 5'-AGACAAGGAUGU[flc] mRNA binding to biotinylated His6-tagged Escherichia coli CsrA measured by fluorescence polarization assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 880.96, ALogP -2.98, HBA 13, HBD 11, PSA 350.82, QED 0.07
Compound (SMILES): OC[C@H]1Cc2ccc(Cl)cc2[C@H](c2ccccc2)N1
InChIKey: GVIGCWWQYCPYPW-ZBFHGGJFSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 273.76, ALogP 2.94, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): COc1nc(C)ccc1-c1cnc2sc(N3CCC(O)(CN)CC3)nn12
InChIKey: MIYJPKCVTQPVFU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by Qpatch-clamp method
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 374.47, ALogP 1.46, HBA 9, HBD 2, PSA 101.8, QED 0.71
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C2CCCC2)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: AMZWYWQCAVGQIH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 420.47, ALogP 3.82, HBA 7, HBD 2, PSA 111.03, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)cc2)cc1
InChIKey: PBOOUBWKFXDCRA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate incubated for 45 mins in the presence of deoxy-oligonucleotide by microplate reader method relative to control
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 618.67, ALogP 5.2, HBA 5, HBD 3, PSA 127.5, QED 0.24
Compound (SMILES): CO[C@@H]1CN(c2c(-c3cccc(C#N)c3)cncc2-c2nc3c(F)cccc3[nH]2)C[C@H]1N
InChIKey: OLWDHUBPSHBMFQ-TZIWHRDSSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 428.47, ALogP 3.46, HBA 6, HBD 2, PSA 103.85, QED 0.52
Compound (SMILES): CN(C)C(=O)C(N)Cc1ccc(F)cc1
InChIKey: SLKQPFCNEFCUMC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant C-terminal FLAG-tagged human HDAC2 expressed in baculovirus-infected Sf9 cells measured for 2 hrs by fluorescence-based assay
Measurement: IC50 = 1000000 nM (pChEMBL 3)
Descriptors: MW 210.25, ALogP 0.78, HBA 2, HBD 1, PSA 46.33, QED 0.8
Compound (SMILES): O=C1OC(c2ccccc2Cl)Cc2c1c(O)cc(O)c2-c1cncnc1
InChIKey: XQRQOEYZRYLIRE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.78, ALogP 3.66, HBA 6, HBD 2, PSA 92.54, QED 0.67
Compound (SMILES): COc1cccc(Cn2ccc3c(N4CCC(OC)CC4)nc4ccccc4c32)c1
InChIKey: PVIVACZRDNLHDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R stably expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 401.51, ALogP 4.86, HBA 5, HBD 0, PSA 39.52, QED 0.48
Compound (SMILES): CCN(c1cc(-c2ccc(N3CCN(c4ncc(C(=O)NO)cn4)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: BBMARLJMFOCZJZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 695.83, ALogP 3.53, HBA 11, HBD 4, PSA 168.91, QED 0.14
Compound (SMILES): CC1CCN(c2cc(/C=C/c3ccc(N(C)C)cc3)[n+](C)c3ccccc23)CC1.[I-]
InChIKey: QNSNMYHREQPTRX-UHFFFAOYSA-M
Target: Cell division protein FtsZ (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A031
Assay: Binding affinity to Staphylococcus aureus FtsZ assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 386.56, ALogP 5.14, HBA 2, HBD 0, PSA 10.36, QED 0.58
Compound (SMILES): Cc1ccccc1C1C(=O)N(C)c2cnc(Nc3ccc(C4(C#N)CC4)cc3)nc2N1C
InChIKey: VJMPDQYHVWLSKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 424.51, ALogP 4.24, HBA 6, HBD 1, PSA 85.15, QED 0.67
Compound (SMILES): COc1cccc(C(=O)Nc2c(C)ccc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc23)c1
InChIKey: AIDQVIXFFODAGI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin) expressed in CHO cells by cell-based calcium assay
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 623.73, ALogP 6.59, HBA 6, HBD 2, PSA 114.04, QED 0.19
Compound (SMILES): CCc1ccccc1-n1nc(C)c(C(=O)Nc2ccc3ccccc3n2)c1C
InChIKey: FVSFVFIMDDDELE-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of recombinant human Wnt3a in HEK293 cells assessed as Wnt signalling by measuring reduction in relative luminescence units incubated for 24 hrs by luciferase reporter assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 370.46, ALogP 4.85, HBA 4, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): COc1ccc(CCNC(=O)c2nn(-c3ccc(Cl)cc3)c(=O)c3ccccc23)cc1OC
InChIKey: MUGQDCMTOCRKLG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 13790 nM (pChEMBL 4.860000133514404)
Descriptors: MW 463.92, ALogP 4.03, HBA 6, HBD 1, PSA 82.45, QED 0.45
Compound (SMILES): COc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: IXYLVJHFJKDHRM-NSCUHMNNSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 272.26, ALogP 1, HBA 4, HBD 2, PSA 84.5, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)C(CC1CCN(Cc3ccc(F)c(Cl)c3)CC1)C2
InChIKey: FRSPCYZLBJYZQP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cerebral cortex using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 180 secs by Ellman's spectrophotometric method
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 467.99, ALogP 4.5, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(OCC(=O)O)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: RNNHNEARVBYQCH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Inhibition of TSPO (unknown origin) in mouse MA-10 cells assessed as increase in steroid steroidogenesis
Measurement: EC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 478.38, ALogP 4.96, HBA 5, HBD 1, PSA 84.14, QED 0.45
Compound (SMILES): O=C(c1ccc(OCCN2C=Cc3ccccc3C2)cc1)c1c(-c2ccc(O)cc2)oc(=O)c2cc(O)ccc12
InChIKey: QLYZYLKQDKMAOV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin)
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 531.56, ALogP 5.97, HBA 7, HBD 2, PSA 100.21, QED 0.25
Compound (SMILES): Cc1ccc2oc(=O)c(NC(=O)c3ccccc3)cc2c1
InChIKey: JWTYMLXTGLAHMG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells measured by radioligand competition assay
Measurement: Ki = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 279.3, ALogP 3.35, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): O=C(NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)Cc1ccccc1)CCc1ccccc1)c1ccccc1
InChIKey: OZZUSZXVFFTXLP-KIQDDBAESA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Irreversible inhibition of Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 552.7, ALogP 5.48, HBA 4, HBD 2, PSA 92.34, QED 0.24
Compound (SMILES): Cc1nc(Br)sc1C(=O)O
InChIKey: HMSQZHBSTZZNGI-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of recombinant Escherichia coli MurA assessed using UDP-N-acetylglucosamine as substrate preincubated for 30 mins in presence of 1 mM DTT followed by substrate addition and measured by malachite green based colorimetric assay
Measurement: IC50 = 141000 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 222.06, ALogP 1.91, HBA 3, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): CCC(C)n1cc(C)c2c(C(=O)NCc3c(O)nn(CC)c3C)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey: MQDSSXUQHUNJLJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 21980 nM (pChEMBL 4.659999847412109)
Descriptors: MW 529.69, ALogP 4.55, HBA 8, HBD 3, PSA 100.24, QED 0.31
Compound (SMILES): CC(C)Oc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(NC(=O)NC(C)(C)C)CC3)c2)cc1
InChIKey: OVSAOEYRJCDJPA-HKBQPEDESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to N-terminal MRGS(His)6GSDDDDK-tagged Matriptase (unknown origin) expressed in Escherichia coli assessed as inhibition constant using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 662.86, ALogP 4.4, HBA 6, HBD 5, PSA 166.71, QED 0.15
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DORZPJWJOBMQKC-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of human GST tagged PIKFYVE (1493 to end residues) expressed in baculovirus-infected Sf9 cells using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 331.42, ALogP 2.61, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): Cn1nccc1-c1ccc2nc(-c3cccc4[nH]ccc34)nc(N3CCOCC3)c2c1
InChIKey: XOLAHXQZJFZBEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 410.48, ALogP 4.02, HBA 6, HBD 1, PSA 71.86, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(N[C@@H](CC(C)C)C(=O)OC(C)(C)C)n2)cc1
InChIKey: GKKXAQNAEUEDNC-KRWDZBQOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 414.51, ALogP 3.74, HBA 8, HBD 3, PSA 118.13, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(-c3ccc(F)cc3)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: OXQLPBHQZPVYQX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of wild type N-terminal GST tagged BLK (unknown origin) (1 to 505 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 532.58, ALogP 6.42, HBA 6, HBD 4, PSA 122.03, QED 0.18
Compound (SMILES): O=c1cc(CC2CCOCC2)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn12
InChIKey: RPNMAHOHZTYDSQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 405.5, ALogP 3.11, HBA 6, HBD 2, PSA 84.31, QED 0.7
Compound (SMILES): CC(=O)OCC1=CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]12
InChIKey: YZMBIDOHHHULAB-STFQFMMHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 35330 nM (pChEMBL 4.449999809265137)
Descriptors: MW 584.53, ALogP 0.54, HBA 14, HBD 1, PSA 196.49, QED 0.21
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2cccc(C)c21
InChIKey: WHHDTGKXHAZDKM-HXUWFJFHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Nma-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-Dnp substrate incubated for 1 hr by FRET
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 385.51, ALogP 2.47, HBA 5, HBD 1, PSA 55.73, QED 0.71
Compound (SMILES): O=C(CCCCCCn1cc(C(=O)NC2CCCCCC2)c2ccccc21)NO
InChIKey: FSKGVAIVXSQZFE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 399.54, ALogP 4.55, HBA 4, HBD 3, PSA 83.36, QED 0.25
Compound (SMILES): C[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)OCc3cccnc3)C[C@H]2[C@H](O)/C=C/C(=O)O1
InChIKey: NIVPCXURXHMJGN-CIEKVUGRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibtion of hERG transfected in HEK293 cells by by whole cell patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.49, ALogP 3.72, HBA 7, HBD 1, PSA 94.95, QED 0.59
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(C#N)c(Oc4c(F)cc(NC5=NCC(C)(CO)CO5)cc4F)c23)c(F)c1
InChIKey: MFYAPYOPNQVMOJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 537.5, ALogP 5.12, HBA 8, HBD 3, PSA 124.78, QED 0.31
Compound (SMILES): O=C1CSc2cc(OCc3ccc(Br)cc3)ccc2N1
InChIKey: DTIGFABKNFWHKE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using using kynuramine as substrate assessed as inhibition of 4-hydroxyquinoline formation incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 350.24, ALogP 4.07, HBA 3, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(Cl)c(OC)cc2OC)c1=O
InChIKey: POWBEKSLFGMLOC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from human recombinant S1PR2 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.85, ALogP 2.49, HBA 7, HBD 1, PSA 91.56, QED 0.66
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(F)cc5)CC4)cn3)CC2)cc1
InChIKey: KNIWBJVPMSYDST-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 558.65, ALogP 4.36, HBA 6, HBD 1, PSA 91.84, QED 0.41
Compound (SMILES): N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(Oc5ccc(C#N)cc5)CC4)cn3)CC2)cc1
InChIKey: BPMMMRKHRUQAAY-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 548.65, ALogP 3.9, HBA 7, HBD 1, PSA 122.35, QED 0.48
Compound (SMILES): Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BWPPQFVKMZDEAS-XEPUHICDSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant full-length DNMT1 expressed in Sf9 cells assessed as inhibition of methylated dI-dC formation using poly dI-dC and [Me-3H]SAM as substrate incubated for 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 620.62, ALogP -3.85, HBA 18, HBD 8, PSA 296.47, QED 0.1
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(c2cc(-c3cn(-c4ccccc4)nc3-c3cccc(O)c3)ccn2)CC1
InChIKey: PYTYPQIAQRSIDG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 584.6, ALogP 6.68, HBA 6, HBD 2, PSA 86.52, QED 0.24
Compound (SMILES): CC1(C)CCc2c(c(Br)cc3cc(-c4ccccc4)c(=O)oc23)O1
InChIKey: AWBUMGZRUKQFIN-UHFFFAOYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in HEK293T cells
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 385.26, ALogP 5.33, HBA 3, HBD 0, PSA 39.44, QED 0.53
Compound (SMILES): COC(=O)C1=CO[C@@H](O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12
InChIKey: XWOHZIIPBYAMJX-KHBMLBSESA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in HEK-blue hTLR4/MD2-CE14 cells cotransfected with pNiFty plasmid assessed as reduction in NF-kappaB activation incubated for overnight by dual-Glo luciferase assay
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 228.24, ALogP 0.02, HBA 5, HBD 2, PSA 75.99, QED 0.62
Compound (SMILES): CC(C)N1C[C@H]2C[C@@H]1CN2c1ccc(Nc2nc(-c3ccc4cn[nH]c4c3)cn3ccnc23)cc1
InChIKey: CPKNIHFNOVSFKY-DHIUTWEWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 464.58, ALogP 4.69, HBA 7, HBD 2, PSA 77.38, QED 0.39
Compound (SMILES): Cc1nnc(C2CCN(c3ccc(Nc4nccc(-c5ccc(C(=O)NCC#N)cc5)n4)cc3)CC2)s1
InChIKey: RJSRGYNITUBKSL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 510.63, ALogP 4.68, HBA 9, HBD 2, PSA 119.72, QED 0.34
Compound (SMILES): COc1cc(-c2cc3c(O[C@H]4CCN(C(=O)C5CC5)C4)ncnc3s2)cnc1OC
InChIKey: ARZDIORBSMIRDW-AWEZNQCLSA-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 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 426.5, ALogP 3.16, HBA 8, HBD 0, PSA 86.67, QED 0.6
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)N2CCN(c3ccncn3)C[C@H]2C)c1
InChIKey: WZNXARFFDNGUHF-HUUCEWRRSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) expressed in baculovirus infected Sf9 cells using S6K as substrate incubated for 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 355.44, ALogP 2.47, HBA 5, HBD 1, PSA 70.59, QED 0.91
Compound (SMILES): O=C(Cc1cnccn1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIKey: CDFIDSVYHTYZIG-HNNXBMFYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 325.13
Compound (SMILES): Cc1ccccc1CN1CCn2c1nc(=O)c1c2C(F)(F)CN(Cc2ccccc2)C1
InChIKey: PJWKHFFQDMENDR-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 422.48, ALogP 3.68, HBA 5, HBD 0, PSA 41.37, QED 0.64
Compound (SMILES): COC(=O)/C=C/c1ccc(F)c(N(Cc2ccc(-c3ccc(N(C)C)cc3)c(C#N)c2)C(=O)C2CCCCC2)c1
InChIKey: ODTMRHXWEVIDLD-WOJGMQOQSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in CHO-K1 cells coexpressed with beta-galactosidase incubated for 3 to 16 hrs by PathHunter chemiluminescence based assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 539.65, ALogP 6.73, HBA 5, HBD 0, PSA 73.64, QED 0.23
Compound (SMILES): O=C(CCN1CCN(C(=O)Nc2ccnc3ccccc23)CC1)NO
InChIKey: JONBOEFXSDWJOX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using BML-KI178-0005 as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 343.39, ALogP 1.28, HBA 5, HBD 3, PSA 97.8, QED 0.57
Compound (SMILES): O=P([O-])(Oc1c2ccccc2cc2ccccc12)Oc1c2ccccc2cc2ccccc12.[Na+]
InChIKey: QCQBGVURGMVXJA-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 450.43, ALogP 7.86, HBA 3, HBD 1, PSA 55.76, QED 0.22
Compound (SMILES): O=C(Nc1cnc2[nH]ccc2c1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: YCILOTQUBUJVEZ-CLUUVZMGSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 1646 nM (pChEMBL 5.78000020980835)
Descriptors: MW 373.42, ALogP 3.12, HBA 5, HBD 2, PSA 92.26, QED 0.74
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCN(C5CCCC5)CC4)cc3n2)c(OCc2ccccc2)c1
InChIKey: KYTJQPKNHIODBY-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 482.63, ALogP 5.65, HBA 6, HBD 0, PSA 42.24, QED 0.34
Compound (SMILES): CC1(N)CCN(c2nc3[nH]nc(-c4ccncc4Cl)c3c(=O)[nH]2)CC1
InChIKey: GIVXAADKAZOCSE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 359.82, ALogP 1.68, HBA 6, HBD 3, PSA 116.58, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc3c(ccn3Cc3coc(/C=C/c4ccc(C(F)(F)F)cc4)n3)c2)cc1
InChIKey: LUMQTYWCMGSOLK-YIXHJXPBSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 474.48, ALogP 7.54, HBA 4, HBD 0, PSA 40.19, QED 0.26
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Nc4ccc(F)c(F)c4)c4ncn(CC5CC5)c4n3)cc2F)CC1
InChIKey: ZUUQJJCUTUBKKD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using Poly(Glu4,Tyr1) as substrate in presence of ATP by radiometric kinase assay
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 508.55, ALogP 4.89, HBA 8, HBD 2, PSA 74.14, QED 0.37
Compound (SMILES): CCOC(=O)NS(=O)(=O)c1sc(CC(C)C)nc1-c1ccc(Cn2ccnc2)cc1
InChIKey: YUPTZRWAUXTYJD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT2 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 448.57, ALogP 3.69, HBA 8, HBD 1, PSA 103.18, QED 0.56
Compound (SMILES): CC(C)Oc1ccc(-c2cn(-c3ccc(CN4CC(C(=O)[O-])C4)cc3)nn2)cc1C#N.[Na+]
InChIKey: TVVBCRCOWGXMBD-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 417.47, ALogP 3.11, HBA 7, HBD 1, PSA 104.27, QED 0.63
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2Cc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIKey: AJPOWRPZSWEQQN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor stably expressing in human HEK293 cell membranes under dark condition by radioligand based competition binding assay
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 427.46, ALogP 3.3, HBA 7, HBD 1, PSA 104.86, QED 0.41
Compound (SMILES): CS(=O)(=O)N1N=Cc2ccc(Oc3ccc(C(F)(F)F)cc3/C=N/O)cc2B1O
InChIKey: RCHGTVLYXFAOIG-LSFURLLWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of His-tagged Mycobacterium tuberculosis H37Rv InhA expressed in Escherichia coli BL21 using 2-trans-dodecenoyl-CoA as substrate incubated for 30 mins in presence of NADH by fluorescence based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 427.17
Compound (SMILES): Nc1nc(-c2ccccc2Cl)cn1C(=O)c1cccc(Cl)c1
InChIKey: WCYRZPCRNQHRMY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1A receptor expressed in CHO cells and measured by AlphaScreencAMP assay
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 332.19, ALogP 4.13, HBA 4, HBD 1, PSA 60.91, QED 0.77
Compound (SMILES): CCCCc1nc(O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c(O)c1N(C)c1ccccc1OC
InChIKey: ZRVHASFNYYUYQY-FQEVSTJZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins and measured by fluorescence based assay
Measurement: EC50 > 75 nM (pChEMBL 7.125)
Descriptors: MW 475.59, ALogP 5.24, HBA 6, HBD 2, PSA 86.13, QED 0.46
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)Nc3cccc(C4CC4)c3)ccc21
InChIKey: JKQJIMPWNYLMGV-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.45, ALogP 3.27, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CCC(=O)N1CCC(Cn2c(Cc3ccc(C(F)(F)F)cc3)nc3cc(C)ccc32)CC1
InChIKey: ATQUAIJVNLHVFG-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor by cell based assay
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 443.51, ALogP 5.6, HBA 3, HBD 0, PSA 38.13, QED 0.51
Compound (SMILES): CC(=O)N[C@H]1CCCCNC(=O)CCCCCC(=O)NCCCC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCCNC(=S)NCCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: VSJUIMNSDMYDDW-AFROCPABSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of GST-tagged SIRT5 desuccinylase activity (unknown origin) incubated for 5 mins by HPLC based assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 956.18, ALogP -2.79, HBA 12, HBD 15, PSA 390.28, QED 0.03
Compound (SMILES): COc1ccccc1NC(=O)[C@@H](N)Cc1c[nH]cn1
InChIKey: DHXGLUGFBGVPTR-JTQLQIEISA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Nln using MCA-Pro-Leu-Gly-Pro-D-Lys (DNP)-OH as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence based assay
Measurement: EC50 = 45100 nM (pChEMBL 4.349999904632568)
Descriptors: MW 260.3, ALogP 0.93, HBA 4, HBD 3, PSA 93.03, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccccc1-n1nc(-c2ccccc2)c(/N=N/c2ccc(Br)cc2)c1-c1ccccc1
InChIKey: WPLRHBVOHUIFID-QVIHXGFCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by esterase activity assay
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 524.38, ALogP 8.29, HBA 6, HBD 0, PSA 85.68, QED 0.13
Compound (SMILES): COc1ccc2nc(-c3ccccc3OC)cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: TZINIZADJDODMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 901.7 nM (pChEMBL 6.039999961853027)
Descriptors: MW 491.57, ALogP 3.54, HBA 6, HBD 2, PSA 120.61, QED 0.39
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cc(NC(=O)c2ccc(F)cc2)cc(C(F)(F)F)c1
InChIKey: ZIECMURPZWIJPK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 501.52, ALogP 5.87, HBA 3, HBD 2, PSA 61.44, QED 0.36
Compound (SMILES): Cc1nc2c(cc1-c1ncccn1)CC[C@@]1(CCN(C(=O)[C@@H](C)c3ccc(OC(F)F)nc3)C1)N2
InChIKey: WPKUZQXLQKEKKU-MQNRADLISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4-D-phe7]-alpha-MSH from to human MC4R expressed in CHO cells incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 480.52, ALogP 3.98, HBA 7, HBD 1, PSA 93.13, QED 0.59
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(CCN(C)C)c4)c4ccccc43)cn12
InChIKey: NEOFBONIFALDKM-MAOWDPDTSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 693.9, ALogP 6.51, HBA 11, HBD 2, PSA 122.67, QED 0.18
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCN(C5CCCC5)CC4)cc3n2)c(O)c1
InChIKey: RCTXTGHIUSDGRP-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 392.5, ALogP 3.78, HBA 6, HBD 1, PSA 53.24, QED 0.73
Compound (SMILES): [O-][n+]1c(-c2ccncc2)nc2ccccn21
InChIKey: NHTKUUZZZLGMJS-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 212.21, ALogP 1.03, HBA 4, HBD 0, PSA 57.13, QED 0.45
Compound (SMILES): O=c1ccc(-c2cccnc2)nn1CC1CN(c2ncc(-c3cnn(C4CCNCC4)c3)cn2)CCO1
InChIKey: KCVROOBNYZLDFN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-MET in presence of ATP by HTRF assay
Measurement: IC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 499.58, ALogP 1.79, HBA 11, HBD 1, PSA 115.88, QED 0.42
Compound (SMILES): Cc1nn(C)c2nc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)cc(C3CCCCC3)c12
InChIKey: OUUWGPAOSACCET-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.36, ALogP 5.17, HBA 6, HBD 3, PSA 96.76, QED 0.38
Compound (SMILES): O=C(NO)c1ccc(/C=N/NC(=O)c2ccnc(-c3ccccc3)n2)cc1
InChIKey: FALYIKFVWRDRAP-CIAFOILYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full-length HDAC6 (unknown origin) by Color-de-Lys assay
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 361.36, ALogP 2.03, HBA 6, HBD 3, PSA 116.57, QED 0.37
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC(=O)N3)CC12CC2)c1ccc(Cl)cc1
InChIKey: MLQQEZBDGZMPOB-YLJYHZDGSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant N-terminal GST tagged AKT2 (108 to 479 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 497.04, ALogP 3.54, HBA 6, HBD 2, PSA 90.46, QED 0.64
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C#N)c2)ccn1
InChIKey: LJJCAJZWKRIPDY-NRFANRHFSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 382.46, ALogP 3.94, HBA 6, HBD 2, PSA 110.26, QED 0.75
Compound (SMILES): Fc1ccc2c(Cc3nnc(Cc4cccc(Cl)c4)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: RQGQSCHSKCCJEJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 1734 nM (pChEMBL 5.760000228881836)
Descriptors: MW 448.93, ALogP 5.09, HBA 4, HBD 2, PSA 75.18, QED 0.35
Compound (SMILES): CCc1c(-c2csc(CN3CCOCC3)n2)[nH]c(C)c1C(C)=O
InChIKey: DOEDUMNCIACHAF-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 74200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 333.46, ALogP 3.04, HBA 5, HBD 1, PSA 58.22, QED 0.85
Compound (SMILES): COc1cc(CCc2cc(NCc3ccccc3N3CCOCC3)n[nH]2)cc(OC)c1
InChIKey: WGIBCKZBCWCSOZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR1 (398 to 822 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 3.66, HBA 6, HBD 2, PSA 71.64, QED 0.55
Compound (SMILES): COc1ccc(Cn2cc(CCC(=O)Nc3nnc(N4CC[C@H](Nc5nnc(NC(=O)Cc6ccccc6)s5)C4)s3)nn2)cc1
InChIKey: XDVDEYQLEKNTPL-NRFANRHFSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 544.11 nM (pChEMBL 6.260000228881836)
Descriptors: MW 645.77, ALogP 3.48, HBA 14, HBD 3, PSA 164.97, QED 0.17
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3cnn(C4CCOCC4)c3)n2)c1Cl
InChIKey: HVIMAXORBAESDU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild-type FGFR3 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 543.42, ALogP 5.29, HBA 11, HBD 2, PSA 121.13, QED 0.3
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: FKKBYQIJFSNNDR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 119.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 578.93
Compound (SMILES): CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CC(SCCC(=O)NC(Cc3cn(CCOCCOCCNCCCCCCOc4cc(OCCCc5c(C)n[nH]c5C)cc(C(=O)O)c4)nn3)C(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C2=O)C(C)C)cc1)C(C)C
InChIKey: IJMMNCBKNCOUSD-VNEVVWSASA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to human TTR incubated for 20 mins by fluorescence polarization assay
Measurement: Kd = 506.6 nM (pChEMBL 6.289999961853027)
Descriptors: MW 2479.02
Compound (SMILES): Cc1cc2c(NC(=O)c3cccs3)cccc2n1-c1nc2c(c(NCc3cccc(O)c3)n1)CCC2
InChIKey: BCTYZZIZOGLKHF-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) using ATP as substrate incubated for 60 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 495.61, ALogP 5.85, HBA 7, HBD 3, PSA 92.07, QED 0.27
Compound (SMILES): CC(=O)NCc1ccc(-c2nc(Cc3c[nH]c4ccccc34)nnc2-c2ccccc2)cc1
InChIKey: YSCSDDIFUPUDNO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 433.52, ALogP 4.91, HBA 4, HBD 2, PSA 83.56, QED 0.4
Compound (SMILES): N#Cc1cccc(COc2cc(Oc3ncnc4c(-c5ccccc5)cccc34)c(Cl)cc2CNC(CO)CO)c1
InChIKey: QGMRAIWYRIPICN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 24.19 nM (pChEMBL 7.619999885559082)
Descriptors: MW 567.05, ALogP 5.64, HBA 8, HBD 3, PSA 120.52, QED 0.19
Compound (SMILES): Nc1ccc(Oc2ccc(NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)cn1
InChIKey: HYRXSDCPEHPXFS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 128.6 nM (pChEMBL 6.889999866485596)
Descriptors: MW 406.34, ALogP 5.26, HBA 4, HBD 3, PSA 89.27, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)nc3ccsc23)CC1
InChIKey: ZDDYRZMRFDFIBX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant EGFR T790M/L858R mutant (695 to end residues) expressed in baculovirus-infected Sf9 cells using poly (4:1 Glu,Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 20.23 nM (pChEMBL 7.690000057220459)
Descriptors: MW 536.66, ALogP 3.67, HBA 9, HBD 1, PSA 100.13, QED 0.46
Compound (SMILES): CCCCCCNNC(=O)c1ccc(-c2ccc(CNC(C)=O)cc2)cc1
InChIKey: TYHZHMRYNRDNRX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 367.49, ALogP 3.8, HBA 3, HBD 3, PSA 70.23, QED 0.44
Compound (SMILES): CNc1ccc(C(=O)Nc2cc(F)c(F)c(F)c2)cc1S(N)(=O)=O
InChIKey: LKQRCZYRSLGHKN-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HePAD38 cells assessed as inhibition of viral DNA replication measured after 96 hrs by qPCR analysis
Measurement: EC50 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 359.33, ALogP 2.05, HBA 4, HBD 3, PSA 101.29, QED 0.73
Compound (SMILES): Nc1nccn2c([C@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OCCO)c12
InChIKey: HPFOHKVTBKUHDJ-HKUYNNGSSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 595.58, ALogP 3.88, HBA 9, HBD 3, PSA 147.97, QED 0.29
Compound (SMILES): Cc1ccc(CC(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc1
InChIKey: DRELUQADXZDMOV-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in human HEK293 cells assessed as inhibition of cAMP level incubated for 30 mins by cAMP-glo assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 376.84, ALogP 5.64, HBA 3, HBD 1, PSA 55.13, QED 0.5