lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCCCC[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c2ccc(-c4scnc4C)cc2)(c2ccccc2)O3)c1F
InChIKey: UCYSLWCPERXAHI-SKDRPSMJSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to TEAD1 (208 to 426 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1041.66
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCN[C@H](c2ccccc2)C1
InChIKey: QMWFWPWZANQXJF-JCYRPKCISA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 662.7, ALogP 4.44, HBA 6, HBD 4, PSA 139.28, QED 0.27
Compound (SMILES): CCc1c(-c2cnc3[nH]ncc3c2)cnc(N)c1-c1ccc(O)cc1
InChIKey: MKUAXPFNSNIKBA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal GST-tagged full length recombinant USP7 (unknown origin) by TR-FRET assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 331.38, ALogP 3.54, HBA 5, HBD 3, PSA 100.71, QED 0.53
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3ccc4ccccc4c3)n2)cc1
InChIKey: JNAABTDEIANVRU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 496.02 nM (pChEMBL 6.300000190734863)
Descriptors: MW 438.41, ALogP 5.54, HBA 5, HBD 2, PSA 76.14, QED 0.43
Compound (SMILES): CC(C(=O)Oc1ccc(N(C)N=O)cc1)c1cccc(C(=O)c2ccccc2)c1
InChIKey: LJFWIXAKCDRBGT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 388.42, ALogP 4.74, HBA 5, HBD 0, PSA 76.04, QED 0.19
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nc(CN5CCC(O)CC5)co4)cc3OC)nc2N1C1CCCCC1
InChIKey: CAFUPRUJIOMIKK-RUZDIDTESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 575.71, ALogP 4.73, HBA 10, HBD 2, PSA 120.09, QED 0.39
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccccn1
InChIKey: XMGOPBNMCAHLBK-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 442.53, ALogP 2.66, HBA 9, HBD 1, PSA 84.11, QED 0.46
Compound (SMILES): Oc1cc(O)cc(C(=S)Nc2ccc(O)c(O)c2)c1
InChIKey: KGNLCSABISCWBA-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine Arg-1 using L-ARG as substrate incubated for 60 mins by OPA colorimetric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.3, ALogP 2.3, HBA 5, HBD 5, PSA 92.95, QED 0.33
Compound (SMILES): Cc1cc(Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)ccc1-c1nnn[nH]1
InChIKey: YOZXCSPJLDABGU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.41, ALogP 5.06, HBA 6, HBD 2, PSA 79.38, QED 0.5
Compound (SMILES): CCNC(=O)[C@H]1CCN(C(=O)c2cncc3cc[nH]c23)CCN1Cc1ccc(Br)cc1CC
InChIKey: ILRIXQNQLUEUTM-JOCHJYFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) by FRET assay
Measurement: IC50 > 125 nM (pChEMBL 6.9029998779296875)
Descriptors: MW 512.45, ALogP 3.74, HBA 4, HBD 2, PSA 81.33, QED 0.53
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c1
InChIKey: XGALIJCXCLWOJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 371.83, ALogP 3.28, HBA 3, HBD 5, PSA 115.53, QED 0.2
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4CCOCC4)n3)cs2)c1
InChIKey: SNMHOVMMIMOVII-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 490.57, ALogP 1.02, HBA 10, HBD 2, PSA 135.52, QED 0.5
Compound (SMILES): COc1ccc2c(CN[C@H]3CC[C@@H](Nc4ncc(C(=O)NO)cn4)CC3)cn(C)c2c1.Cl
InChIKey: XFSOUDYXWXCXSV-OKZTUQRJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 424.51, ALogP 2.61, HBA 8, HBD 4, PSA 113.33, QED 0.34
Compound (SMILES): Cc1ccc(CC(=O)Nc2cc(C(=O)O)cc(-c3nc4ccccc4o3)c2)cc1
InChIKey: OYAAXSUKTBERLY-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R stably expressed in HEK293 cells assessed as inhibition of UDPG-induced cAMP accumulation incubated for 30 mins in presence of forskolin by cAMP-Glo assay
Measurement: IC50 = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 386.41, ALogP 4.68, HBA 4, HBD 2, PSA 92.43, QED 0.52
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCC2CCOCC2)c1=O
InChIKey: GBJUCWOUHVSWTA-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.37, ALogP 0.38, HBA 7, HBD 3, PSA 127.09, QED 0.66
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)N(C)c1cc(C(=O)O)ccc1Br
InChIKey: IEVSAGKWJCXIJG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.7, ALogP 3.93, HBA 3, HBD 1, PSA 74.68, QED 0.82
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CCC(Br)C(=O)N3)n1
InChIKey: MZXIMJXIPKTENB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged recombinant ARK1C1 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 450.36, ALogP 3.35, HBA 5, HBD 2, PSA 91.92, QED 0.3
Compound (SMILES): N#Cc1c(N)sc2c1C1(CC2)CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCCC(C#N)CC3)n2)C1
InChIKey: LRQCLIDDLJLHGI-HALSZTEXSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 60 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 563.71, ALogP 3.18, HBA 11, HBD 1, PSA 131.22, QED 0.58
Compound (SMILES): Cc1cc(N2CCOCC2)nc(OC(C)C)c1C(=O)NCc1ccc(F)cc1
InChIKey: RSBPQPXYVIMAQD-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells incubated for 24 hrs by FLIPR potassium assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 387.46, ALogP 3.08, HBA 5, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): CC(C)c1ccc(NC(=O)c2c(-c3c[nH]c4ccccc34)nn(-c3ccccc3)c2N)cc1
InChIKey: WKSSSCIRSRLREI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 435.53, ALogP 5.98, HBA 4, HBD 3, PSA 88.73, QED 0.32
Compound (SMILES): Cc1oc(-c2cc(C(F)(F)F)ccc2Cl)cc1C(=O)Nc1nc(CN2CCOCC2)ns1
InChIKey: UOFGYGPWDQYFQW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 486.9, ALogP 4.86, HBA 7, HBD 1, PSA 80.49, QED 0.55
Compound (SMILES): O=C(O)c1ccc(O)c(/C=C/C(=O)c2ccccc2)c1
InChIKey: XOUUKYPTVGXKNX-SOFGYWHQSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 268.27, ALogP 2.99, HBA 3, HBD 2, PSA 74.6, QED 0.66
Compound (SMILES): CC(C)(C)OC[C@H](NC(=O)c1cccc(-c2ccc(N)nc2)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: OAGKPNPSLSCBNW-NRFANRHFSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 534.97, ALogP 5.56, HBA 5, HBD 3, PSA 106.34, QED 0.37
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)N3CCOCC3)cc2C)ncc1Cl
InChIKey: JFVLIVYLLJMMJL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 495.97, ALogP 4.15, HBA 7, HBD 4, PSA 120.51, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)n3cnc(-c4cccnc4)n3)cc2)CC1
InChIKey: GOFAHZSEYUYGML-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human COLO 205 cells by Cell based AKR activity assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 504.57, ALogP 2.55, HBA 9, HBD 0, PSA 110.52, QED 0.39
Compound (SMILES): CNc1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: XAVVASHFBMVIMQ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 406.46, ALogP 4.26, HBA 5, HBD 2, PSA 88.41, QED 0.52
Compound (SMILES): O=C(O)C(Cc1ccccc1)(OCc1n[nH]c2cc(-c3nn(CC4CCCC4)c4ncc(Cl)cc34)ccc12)C(=O)O
InChIKey: DAJVBHXCJFIDSG-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant CD73 by malachite green phosphate assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 574.04, ALogP 5.49, HBA 7, HBD 3, PSA 143.22, QED 0.19
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)NC4CCC(Nc5ncc6c(C)cc(=O)n(C7CCCC7)c6n5)CC4)cc3)nc2c1
InChIKey: GJSMPQMLJGHRNJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 bromodomain 1 (49 to 170 residues) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 385.89 nM (pChEMBL 6.409999847412109)
Descriptors: MW 649.75, ALogP 5.29, HBA 10, HBD 3, PSA 153.12, QED 0.2
Compound (SMILES): CC1(C)CC[C@@H](c2ccc(F)cc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)OC1
InChIKey: ZWIIQUQRJMVXAG-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 539.69, ALogP 5.7, HBA 6, HBD 2, PSA 83.92, QED 0.38
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2ccoc2)cc(-c2ccoc2)c1
InChIKey: NPKQJVWRAKCQRH-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by enzymatic assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 458.56, ALogP 5.95, HBA 5, HBD 1, PSA 67.85, QED 0.34
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ncc2c1[C@@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIKey: HMYSRDGGEYJQDT-HNNXBMFYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 467.76, ALogP 3.33, HBA 7, HBD 1, PSA 85.83, QED 0.6
Compound (SMILES): CC(C)c1onc(-c2ccccc2OC(F)(F)F)c1COc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: APMGTYIIQZWVGY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 497.47, ALogP 7.31, HBA 5, HBD 1, PSA 81.79, QED 0.27
Compound (SMILES): O=C(CCNc1ccc(-c2ccc(F)cc2)cn1)Nc1ccc(F)cc1
InChIKey: XANMCDYHKWHCEI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 353.37, ALogP 4.47, HBA 3, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): O=C(O)CC1COc2cc(OCC3CCN(Cc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)ccc21
InChIKey: UFKVCTSPNSCMAP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs using fluorescein coactivator peptide by FRET assay
Measurement: EC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 557.47, ALogP 6.77, HBA 6, HBD 1, PSA 85.03, QED 0.31
Compound (SMILES): Cc1cnc(N)nc1-n1ncc2ccc(C#CCN(C)C)cc21
InChIKey: ZBSSFOBEKCDCLW-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 306.37, ALogP 1.62, HBA 6, HBD 1, PSA 72.86, QED 0.73
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](Oc2ccc(Cc3ccc4c(n3)NCCC4)cc2)C1
InChIKey: DFEATOKBHYBXBK-NAKRPHOHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 483.61, ALogP 5.19, HBA 5, HBD 2, PSA 74.69, QED 0.46
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(N4CCC(Oc5ccccn5)CC4)n3-2)OCCO1
InChIKey: HRFBIIIFVXUOAQ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 453.93, ALogP 3.21, HBA 8, HBD 0, PSA 74.53, QED 0.6
Compound (SMILES): Cc1cc2c(cc1-c1nc(/C=C/C(=O)O)ccc1C)C(C)(C)CCC2(C)C
InChIKey: ICAGOVDDWJSUNR-MDZDMXLPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in HCT-116 cells co-transfected with pFR-Luc measured after 24 hrs by renilla based dual-luciferase report assay
Measurement: EC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 363.5, ALogP 5.81, HBA 2, HBD 1, PSA 50.19, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)n3cnc(C4CC4)n3)c2)CC1
InChIKey: DFCAXZQMKFFULK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human COLO 205 cells by Cell based AKR activity assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 467.55, ALogP 2.36, HBA 8, HBD 0, PSA 97.63, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccc(CNC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)cc1)NO
InChIKey: QEWPAYFJDUFZNG-FKIZTMCRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic RHKK(Ac) as substrate
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 470.5, ALogP 2.3, HBA 7, HBD 3, PSA 103.37, QED 0.31
Compound (SMILES): CC(=O)Oc1ccc(-c2cc3cc4ccccc4cc3oc2=O)cc1OC(C)=O
InChIKey: KSFMPQLYWPJCAO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate by amplex red staining based fluorometric analysis
Measurement: IC50 = 97200 nM (pChEMBL 4.010000228881836)
Descriptors: MW 388.38, ALogP 4.46, HBA 6, HBD 0, PSA 82.81, QED 0.22
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIKey: FFUKXDVOFFUQLX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 extracted from Escherichia coli BL21 (DE3) cells using TAMRA labelled Bth-(D-Thr(PO3H2))-Pip-Nal-NH2 peptide probe as substrate by fluorescence polarization assay
Measurement: IC50 = 13740 nM (pChEMBL 4.860000133514404)
Descriptors: MW 388.86, ALogP 2.29, HBA 8, HBD 0, PSA 106.3, QED 0.44
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1nnc(Sc2ncnc3oc(-c4ccccc4)cc23)s1
InChIKey: CLAMTRNRIGXPKT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3-ITD mutant expressed in baculovirus-infected Sf9 cells using AGLT (poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide) as substrate in presence of ATP and [gamma-33P]ATP
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 464.51, ALogP 5.68, HBA 8, HBD 2, PSA 105.83, QED 0.25
Compound (SMILES): CN(C)CC#Cc1ccc2ccn(-c3ccnc(N)n3)c2c1
InChIKey: YZFBGCFBYCWMKC-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 291.36, ALogP 1.92, HBA 5, HBD 1, PSA 59.97, QED 0.73
Compound (SMILES): Cc1cc(F)c2c(c1)CCCN2C(=O)c1cccnc1Oc1cc(Cl)ccc1Cl
InChIKey: RSZFULPAFZYXED-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 (unknown origin) by TR-FRET assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 431.29, ALogP 6.22, HBA 3, HBD 0, PSA 42.43, QED 0.49
Compound (SMILES): COc1cccc(CNC(=O)c2c(C)cc(N3C4CCC3COC4)nc2OC(C)C)c1
InChIKey: DDDQPAPBVIBEPL-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 425.53, ALogP 3.48, HBA 6, HBD 1, PSA 72.92, QED 0.73
Compound (SMILES): CC1CCc2cc(C#N)ccc2N1S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: GKVHYPQMEGDXSK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 456.56, ALogP 3.39, HBA 6, HBD 1, PSA 99.86, QED 0.72
Compound (SMILES): CCCNCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: QNCLAQRDAXQPCD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 264.37, ALogP 4.33, HBA 1, HBD 2, PSA 27.82, QED 0.66
Compound (SMILES): COCCOc1ccc(NC(=O)c2ccc(-c3cccc4ccccc34)o2)c(C(=O)O)c1
InChIKey: XSHPKTGIGMWOLE-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 431.44, ALogP 5.08, HBA 5, HBD 2, PSA 98, QED 0.38
Compound (SMILES): COC(=O)CCSSC(=S)N1CCC(O)CC1
InChIKey: BEBGYMVAFSLZSM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N/C terminal 6his tagged 3CL protease extracted from Escherichia coli BL21(DE3) using CA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 20 mins by FRET analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 295.45, ALogP 1.67, HBA 6, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): Clc1cccc2[nH]ccc12
InChIKey: SVLZRCRXNHITBY-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 151.6, ALogP 2.82, HBA 0, HBD 1, PSA 15.79, QED 0.6
Compound (SMILES): Nc1ccc(C(=O)NCC(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: QNOLCEYBNIBMOW-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 352.42, ALogP 2.76, HBA 5, HBD 3, PSA 97.11, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)nc3)ncc2Cl)cc1Cl
InChIKey: LGHYIGVWQBVHRA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 18.21 nM (pChEMBL 7.739999771118164)
Descriptors: MW 499.41, ALogP 4.54, HBA 8, HBD 3, PSA 98.31, QED 0.41
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(Oc3c[nH]c4ncc(Cl)cc34)c(C)n2)cc(OC)c1OC
InChIKey: JJVOGTHVVKVMCG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin)
Measurement: IC50 = 23.82 nM (pChEMBL 7.619999885559082)
Descriptors: MW 483.91, ALogP 5.38, HBA 7, HBD 3, PSA 119.62, QED 0.32
Compound (SMILES): CNC(=O)c1ccc(CN2CCC(Nc3ncc(CO)c(Oc4c(C)cc(-c5ccc(C#N)cc5)cc4C)n3)CC2)cc1
InChIKey: XXARTRKPXSZSIW-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
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 576.7, ALogP 5.35, HBA 8, HBD 3, PSA 123.4, QED 0.24
Compound (SMILES): COc1ccc2cc(C(C)C(=O)O/N=C(\N)c3ccc4ccccc4c3)ccc2c1
InChIKey: WNCCUNOVTQQWGD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by EIA method
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 398.46, ALogP 4.97, HBA 4, HBD 1, PSA 73.91, QED 0.22
Compound (SMILES): CN(C)CCNc1cc[nH]c(=O)c1-c1nc2cc(F)ccc2[nH]1
InChIKey: KDJZTWHJHZOHON-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKalpha (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 315.35, ALogP 2.03, HBA 4, HBD 3, PSA 76.81, QED 0.67
Compound (SMILES): Cn1ccc(CCN(CCc2ccc3nc[nH]c3c2)CC2CCC2)n1
InChIKey: UIFUGLBTZRJWHM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 337.47, ALogP 3.18, HBA 4, HBD 1, PSA 49.74, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)Nc2ccc(C(F)(F)F)c(F)c2)cc1
InChIKey: OHLTVKXYRSFZSI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 281.9 nM (pChEMBL 6.550000190734863)
Descriptors: MW 376.33, ALogP 3.89, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): COc1cc(-c2ccc3ncc(Nc4ccc(N(C)C)cc4)nc3c2)cc(OC)c1OC
InChIKey: JTIPUPYORZOKGT-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 = 26050 nM (pChEMBL 4.579999923706055)
Descriptors: MW 430.51, ALogP 5.13, HBA 7, HBD 1, PSA 68.74, QED 0.44
Compound (SMILES): COc1cccc(NC(=O)Nc2cccc(/C(N)=N/O)c2)c1
InChIKey: FEKYTTYUOFPQHY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 12850 nM (pChEMBL 4.889999866485596)
Descriptors: MW 300.32, ALogP 2.43, HBA 4, HBD 4, PSA 108.97, QED 0.3
Compound (SMILES): O=C(NCCc1ccc(Cl)c(Cl)c1)c1c(-c2ccc(F)cc2)nc2occn12
InChIKey: MJXNEWQMSYFOSM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 418.26, ALogP 5.01, HBA 4, HBD 1, PSA 59.54, QED 0.5
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CN)c1c[nH]c2ccc(OC)cc12)c1nc(-c2ccn(C)c(=O)c2)c[nH]1
InChIKey: VTHBTKIYLYOSFK-KNQAVFIVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 476.58, ALogP 3.36, HBA 6, HBD 4, PSA 130.82, QED 0.28
Compound (SMILES): COCCNC(=O)CCCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1
InChIKey: PZTJPZYBWQCIII-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 589.74, ALogP 4.35, HBA 9, HBD 1, PSA 103.88, QED 0.2
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2nccc(-c3ccc4c(=O)[nH]ccc4c3)n2)CC1
InChIKey: SBTSXEFIOGLVSQ-IYARVYRRSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.49, ALogP 2.94, HBA 6, HBD 3, PSA 91.93, QED 0.53
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(C)c3)cc([C@@H](C)NC(=O)c3ccccc3CCC(=O)NNC(=O)/C=C/C(=O)NC34CC(C3)C4)c2)n1
InChIKey: FRCFZGXCZSXTGM-YFPSLKRVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease preincubated for 30 mins followed by substrate addition measured after 3 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 648.77, ALogP 3.77, HBA 8, HBD 4, PSA 152.04, QED 0.14
Compound (SMILES): CC(=O)NC(=O)CNC(=O)[C@@H](CO)NC(=O)C(CCCNC(=N)CF)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CN)C(C)C
InChIKey: GTXIMOZBZFAMGQ-KOEUNIHWSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human recombinant PRMT1 extracted from Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 2021.35
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CCN(C(=O)CC[C@H](N)C(=O)O)C2)cc1C(=O)Nc1ccccc1Cl.Cl
InChIKey: GBSKJIMVIXZQAY-DJKAKHFESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5HT2B (unknown origin) expressed in FRT cells co-expressing ANO1 and YFP assessed as inhibition of 5HT-induced increase in iodide influx preincubated with compound for 10 mins followed by 5-HT addition and measured after 8 sec by YFP fluorescence quenching analysis
Measurement: IC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 539.01, ALogP 1.67, HBA 7, HBD 4, PSA 168.13, QED 0.35
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)NCCOCCOCCNC(=O)CCCCCN2/C(=C/C=C/C3=[N+](C)c4ccccc4C3(C)C)C(C)(C)c3ccccc32)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.F[B-](F)(F)F
InChIKey: HVUOUECZRNAZTR-UHFFFAOYSA-O
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to human AT1R extracted from HEK293T cell membrane assessed as inhibition constant in presence of [125I][Sar1 Ile8]-angiotensin II by competitive radioligand binding assay
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 1006.72
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(-n2ccnc2)c1C(=O)NCC(C)C
InChIKey: XAFHBWXZPYKBNR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of 6His-tagged human Aurora kinase A incubated for 30 mins in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 426.9 nM (pChEMBL 6.369999885559082)
Descriptors: MW 341.39, ALogP 2.89, HBA 5, HBD 1, PSA 64.74, QED 0.78
Compound (SMILES): C[C@H]1C(=O)N(C[C@H](Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)[C@@]1(Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: GYWBPMSDZREHBY-BSUUDRHCSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at TRPM8 (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 622.81, ALogP 7.5, HBA 4, HBD 0, PSA 49.85, QED 0.1
Compound (SMILES): O=c1[nH]c2c(c(=O)n1Cc1ccc(C(F)(F)F)cc1)CN(Cc1cccc(C(F)(F)F)c1)CC2
InChIKey: UGFYSXJAUVZGGT-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP using FITC-casein as substrate assessed as increase in proteolytic activity preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 483.41, ALogP 4.18, HBA 4, HBD 1, PSA 58.1, QED 0.57
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C(=S)SCCCN4CCOCC4)CC3)cc2)ncc1Cl
InChIKey: RIYIWLOFGFZNDV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 641.27, ALogP 4.84, HBA 10, HBD 3, PSA 97.89, QED 0.21
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3ccc(F)cc3)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: BIFIUDZXOVRBQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 502.55, ALogP 2.2, HBA 6, HBD 3, PSA 152.66, QED 0.47
Compound (SMILES): CC1=CC2C(C(N)=O)=C(N)C(c3c(C)ccc(O)c3C)N2N=C1
InChIKey: XAFFPFSWQHPNJR-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 312.37, ALogP 1.38, HBA 5, HBD 3, PSA 104.94, QED 0.77
Compound (SMILES): COc1cc(C(=O)O)cc(NS(=O)(=O)c2cc(Cl)ccc2C)c1Cl
InChIKey: OCRLYEFLKHFOEO-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 390.24, ALogP 3.81, HBA 4, HBD 2, PSA 92.7, QED 0.81
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)NCCc3ccc(Cl)c(Cl)c3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: QFOIMIWUPPSIIC-OPVARUCQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 676.77, ALogP 6.73, HBA 5, HBD 5, PSA 110.02, QED 0.22
Compound (SMILES): Cc1ccccc1NC(=O)C(C)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: BHDVEYOSQMNXPF-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT-1 in human A549 cells assessed as potentiation of 3-BP-mediated cytotoxicity by measuring decrease in cell viability incubated for 72 hrs in presence of 3-BP by MTT assay
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 398.47, ALogP 4.8, HBA 4, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): Cc1cc(Cl)cc(C)c1OCCCc1c2n(c3c(-c4c(C)nn(C)c4C)c(Cl)ccc13)[C@H](C)CCN(c1cn(C)c3ccc(C(=O)O)cc13)C2=O
InChIKey: AKASNTWULCWKGB-HSZRJFAPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to MCL-1 (unknown origin) assessed as inhibition constant by TR-FRET assay
Measurement: Ki = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 726.7, ALogP 9.4, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): Cc1cc(N2C3CCC2COC3)nc(OCC(F)(F)F)c1C(=O)NCc1ccc(F)cc1
InChIKey: CERQHWDPWMKDQJ-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 453.44, ALogP 3.77, HBA 5, HBD 1, PSA 63.69, QED 0.68
Compound (SMILES): Cc1noc(C)c1-c1cc(Cl)c(Nc2cc(-c3c(C)noc3C)sc2C(=O)O)c(Cl)c1
InChIKey: CBDBCQKWEHRRDS-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal truncated FTO demethylation (unknown origin) using 5'-ATTGCCATTCTCGATAGG(dm6A)TCCGGTCAAACCTAGACGAA-3' ssDNA template incubated for 2 hrs by PAGE-based assay
Measurement: IC50 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 478.36, ALogP 7.04, HBA 7, HBD 2, PSA 101.39, QED 0.32
Compound (SMILES): CCc1cc(F)cc2[nH]c(C(=O)N3CCN(C(=O)C(=O)NC4(C(F)(F)F)COC4)CC3)cc12
InChIKey: BFCKCSMPMFAWDW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 470.42, ALogP 1.6, HBA 4, HBD 2, PSA 94.74, QED 0.53
Compound (SMILES): COCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cccs1
InChIKey: CAYMPNKZKJYXQI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.42, ALogP 1.76, HBA 6, HBD 2, PSA 76.38, QED 0.81
Compound (SMILES): CN(C)CCSSCCC(=O)Nc1cc(-c2cccs2)[nH]n1
InChIKey: ONALXQPEOPTARG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of BLK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.54, ALogP 3.41, HBA 6, HBD 2, PSA 61.02, QED 0.53
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cn[nH]c5)ccc43)cc2)sn1
InChIKey: KZEIANFJZMOYRS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 (unknown origin)
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 414.49, ALogP 4.36, HBA 6, HBD 2, PSA 88.49, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(N)=O)C(=O)O)C(=O)O)C(=O)O
InChIKey: JVNLSMTUYJQROQ-RMSUTWCESA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 4147.87
Compound (SMILES): O=C(c1ccc2cn[nH]c2c1)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: HBNFLKPKZWDEDR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 387.4, ALogP 4.68, HBA 2, HBD 1, PSA 48.99, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(-c2csc(NC(=O)C(C#N)Cc3ccc(O)c(O)c3)n2)cc1
InChIKey: GSOPFMMFXLOWPK-UHFFFAOYSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of human MRE11 expressed in insect High Five cells using fluorescent-labeled 5'-overhang DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by gel based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 443.51, ALogP 2.95, HBA 8, HBD 3, PSA 140.38, QED 0.5
Compound (SMILES): O[C@@H]1[C@@H](CCc2ccc3cc(Br)cnc3c2)C[C@@H](n2ccc3c(N4CCNCC4)ncnc32)[C@@H]1O
InChIKey: WGNHMCCXNADAHR-QMTRIVCPSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using histone H4/SAM as substrate incubated for 150 mins by AlphaLISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 537.46, ALogP 3.07, HBA 8, HBD 3, PSA 99.33, QED 0.36
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc1O2
InChIKey: YCQIDBQWXFTNRZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 531.59, ALogP 3.18, HBA 9, HBD 2, PSA 112.58, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccccc3-c3cccc(C(F)(F)F)c3)o2)c(C(=O)O)c1
InChIKey: CDKKKFRECNVLCU-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 481.43, ALogP 6.59, HBA 4, HBD 2, PSA 88.77, QED 0.32
Compound (SMILES): CCc1nnc(-c2ccc3ccn(CC(=O)Nc4cc(OC)c(OC)c(OC)c4)c3c2)o1
InChIKey: PGJBNHVLLPHGRB-UHFFFAOYSA-N
Target: P-type sodium-transporting ATPase4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: A0A143ZZK9
Assay: Inhibition of Plasmodium falciparum 3D7 ATP4 assessed as increase in Na+ concentration in parasite cytosol measured for 60 mins
Measurement: IC50 ~ 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 436.47, ALogP 3.92, HBA 8, HBD 1, PSA 100.64, QED 0.45
Compound (SMILES): S=C1Cc2cc(-c3ccc(Cl)cc3)ccc2N1
InChIKey: IYMPEQYLRQZPQH-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 259.76, ALogP 4.3, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): C=CC(=O)OCc1cc(-c2ccc(NC(=O)CC)cc2)nc2ccccc12
InChIKey: UIEVIMUKPVOOPY-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) incubated for 90 mins by fluorescence based assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 360.41, ALogP 4.48, HBA 4, HBD 1, PSA 68.29, QED 0.52
Compound (SMILES): O=C(N[C@@H]1CC[C@H](c2ccccc2)CNC1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: JIOBACMSNFBUKR-QHLUZPDOSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 466.54, ALogP 2.86, HBA 4, HBD 3, PSA 100.19, QED 0.55
Compound (SMILES): CC1COCC(C)N1S(=O)(=O)c1cccc(C(=O)N/N=C2\CCc3cccc(O)c32)c1
InChIKey: UMUXMFZZRGGOOH-FCDQGJHFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 443.53, ALogP 2.27, HBA 6, HBD 2, PSA 108.3, QED 0.71
Compound (SMILES): CCCc1cc(C(=O)Nc2ccccc2F)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: KRONSMABPCAKPZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.42, ALogP 3.39, HBA 5, HBD 3, PSA 96.25, QED 0.42
Compound (SMILES): COc1cn(Cc2cc(-c3ccc(N)nc3F)ccn2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: SLYRYQGKFIGQJP-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 504.91, ALogP 3.38, HBA 10, HBD 1, PSA 126.63, QED 0.35
Compound (SMILES): Cc1cnc(-c2nc3c(F)c(-c4cccc(Cl)c4C)c(CCC#N)cc3c3c2cc([C@@H](C)N2CCOCC2=O)n3[C@H]2[C@H]3CN[C@@H]2C3)cn1
InChIKey: BZTYAVYCLPPSMR-MGRYNLJHSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of bodipy-loaded KRAS G12D mutant (unknown origin) assessed as GDP-GTP exchange preincubated for 4 hrs followed by GppNHp and SOS1 addition and measured after 2 hrs by fluorescence based plate reader analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 664.18, ALogP 6.63, HBA 8, HBD 1, PSA 108.96, QED 0.21
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3[nH]c(C4CCCCC4)nc3C)oc12
InChIKey: CEEIPSFNYOHYRT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal GST fused his tagged human BRD3 BD2 (307 to 419 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 104.2 nM (pChEMBL 6.980000019073486)
Descriptors: MW 583.7, ALogP 8.32, HBA 6, HBD 2, PSA 93.28, QED 0.21