lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1
InChIKey: NKLMSIAOLVXAPH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 9715 nM (pChEMBL 5.010000228881836)
Descriptors: MW 529.55, ALogP 2.18, HBA 7, HBD 3, PSA 155.04, QED 0.46
Compound (SMILES): CC(C)C1CCN1Cc1cc2cnc(NC(=O)c3ccc4nncn4c3)cc2[nH]1
InChIKey: WVMVURCRCOOPSV-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of ENL YEATS domain (unknown origin) (1 to 148 residues) preincubated with compound for 1 hr followed by alpha-bead addition and measured after 30 mins under dark condition by Alphascreen assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 389.46, ALogP 3.09, HBA 6, HBD 2, PSA 91.21, QED 0.55
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(OC)c3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: KGAVVKIJLQDWHK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam 1-hydroxylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 552.57, ALogP 5.4, HBA 8, HBD 2, PSA 133.73, QED 0.25
Compound (SMILES): CCc1cn2nc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc2n1[C@H]1CC[C@]2(CCN(C)C2=O)CC1
InChIKey: ZTAGYRBALCTRQX-FRUANSSVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 524.65, ALogP 3.76, HBA 9, HBD 1, PSA 92.82, QED 0.52
Compound (SMILES): O=C(O)c1csc(-c2ccccc2O)n1
InChIKey: UCVBEULMPJTLLH-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]NCS-382 binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 221.24, ALogP 2.21, HBA 4, HBD 2, PSA 70.42, QED 0.82
Compound (SMILES): Cc1cccc2ncc(-c3ccc4c(n3)N(Cc3ccccc3)C(=O)CO4)n12
InChIKey: DUNWKVXGGZXRLX-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 370.41, ALogP 3.63, HBA 5, HBD 0, PSA 59.73, QED 0.55
Compound (SMILES): CCn1ccc2c([C@@](O)(CC)c3cnc(C(F)(F)F)c(Cl)c3)n(C)nc2c1=O
InChIKey: BAXGQYPMUMKUSE-QGZVFWFLSA-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 414.82, ALogP 3.47, HBA 6, HBD 1, PSA 72.94, QED 0.71
Compound (SMILES): c1cc(-c2ccc3c(Nc4ccc5scnc5c4)ncnc3c2)ccn1
InChIKey: CFFRWUKWQTXNAD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 355.43, ALogP 5.05, HBA 6, HBD 1, PSA 63.59, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Oc4cccc5ccc(C)nc45)c(C)c3)c2cc1OC
InChIKey: ADONFSUERUXDSG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 452.51, ALogP 6.35, HBA 7, HBD 1, PSA 78.39, QED 0.32
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5sccc5c4)cc3)sc3c2CCOC3)cc1
InChIKey: BXCNXMFGDPVWIO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 238.35 nM (pChEMBL 6.619999885559082)
Descriptors: MW 539.68, ALogP 6.92, HBA 5, HBD 2, PSA 75.63, QED 0.24
Compound (SMILES): COc1ccc(-n2cc(CC3(Cc4cn(Cc5ccc(C#N)cc5)c5ccccc45)C(=O)OC(C)(C)OC3=O)nn2)cc1
InChIKey: NGCUDVQWEQIBSS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin) using dihydro folic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 30 mins in presence of NADPH by absorbance based assay
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 575.63, ALogP 4.76, HBA 10, HBD 0, PSA 121.26, QED 0.19
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3ccc(B(O)O)cc3)cc2OC)[C@H]1NC(C)=O
InChIKey: SKUOWITVCBMFDQ-KJYTXNCISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 554.45
Compound (SMILES): CC[C@@](O)(c1cnc(C(F)(F)F)c(Cl)c1)c1c2ccn(C3CC3)c(=O)c2nn1C
InChIKey: JIZZCCPVFWNBIM-GOSISDBHSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.83, ALogP 3.78, HBA 6, HBD 1, PSA 72.94, QED 0.69
Compound (SMILES): O=C1Nc2c(cccc2-c2ccc3cc[nH]c3c2)/C1=C/c1ccnc2ccccc12
InChIKey: WPJLRXXTHSBAQP-HMAPJEAMSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 197.6 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.44, ALogP 5.88, HBA 2, HBD 2, PSA 57.78, QED 0.37
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: KCZQENKVESKLJS-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.33, ALogP 5.35, HBA 3, HBD 2, PSA 75.27, QED 0.57
Compound (SMILES): COC(=O)c1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: AXYYHRLMAXYENQ-AYBZRNKSSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 299.41, ALogP 3.16, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1ccc(/C=N/NC(=S)Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: XRXJREFUVBCPTM-OEAKJJBVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 386.48, ALogP 4.72, HBA 4, HBD 2, PSA 58.54, QED 0.23
Compound (SMILES): CC1=CC[C@]2(C(C)C)CC1[C@H](c1ccc(C)cc1)N2
InChIKey: ZXAFXDGYJIQKRE-UQJFVLDMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 255.41, ALogP 4.39, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): CC(C)CNC(=O)Nc1ccc2c(c1)CN(C)c1c-2ccc2ccccc12
InChIKey: WGXXWBVJOKAXRC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of male C57BL/6J mouse brain sEH assessed as quantity of 14,15-DHET level measured after 15 mins incubation by HPLC-MS analysis
Measurement: IC50 = 20.47 nM (pChEMBL 7.690000057220459)
Descriptors: MW 359.47, ALogP 5.23, HBA 2, HBD 2, PSA 44.37, QED 0.67
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCOCC2)c(C(N)=O)nc1-c1ccnc2c1ccn2C
InChIKey: GMPNPQTXXJQYII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human recombinant wild type N-terminal HPK1 (1 to 346 residues) infected in insect Sf21 cells using fluorescein-PKC as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader based analysis
Measurement: IC50 < 0.51 nM (pChEMBL 9.291999816894531)
Descriptors: MW 499.58, ALogP 3.33, HBA 9, HBD 2, PSA 120.42, QED 0.43
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc([N+](=O)[O-])cc4F)CC3)cc2[nH]c1=O
InChIKey: ALGVYARPBXJZNQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) preincubated with compound for 10 mins followed by DNA and NAD+ addition and measured after 60 mins by chemiluminescence based envision reader analysis
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 411.44, ALogP 2.86, HBA 6, HBD 1, PSA 95.37, QED 0.51
Compound (SMILES): O=C(CCCCCN1C(=O)C=CC1=O)NCCCCCCCCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: MWXRJJGFJCPIIT-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293T cells assessed as cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 355.2 nM (pChEMBL 6.449999809265137)
Descriptors: MW 831.84, ALogP 7.8, HBA 8, HBD 2, PSA 141.25, QED 0.08
Compound (SMILES): O=C(O)CNC(=O)c1ccc(OCC2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)cc1
InChIKey: UIYGRRLZTDTRPD-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 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 558.46, ALogP 5.63, HBA 6, HBD 2, PSA 104.9, QED 0.33
Compound (SMILES): CCc1ccc2c(c1)CCC(C)(C)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: LCVAMAHUVNPHRP-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 473.64, ALogP 4.47, HBA 5, HBD 1, PSA 76.07, QED 0.64
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCC(=O)NCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c4)nc3c2)c1
InChIKey: NFFYTHOJTPFAOY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) preincubated for 1 hr followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.194 nM (pChEMBL 9.710000038146973)
Descriptors: MW 816.92, ALogP 4.06, HBA 14, HBD 4, PSA 202.01, QED 0.07
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cnc(Nc2ncnc3c2cnn3CC(Cl)c2ccccc2)s1
InChIKey: ABWKDFSGNDUDQY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 491.96, ALogP 4.96, HBA 9, HBD 3, PSA 117.85, QED 0.28
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(-c4cn(CC(=O)NCCCCC(=O)NO)nn4)cc3)n2)cc1
InChIKey: QKLZKZMEYYUYGO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 579.64, ALogP 2.31, HBA 11, HBD 5, PSA 193.12, QED 0.09
Compound (SMILES): CCCC(=O)n1nc(C)c(/N=N/c2ccc(C[C@H](NC(=O)c3ccc(OC(C)C)c(Cl)c3)C(=O)NC)cc2)c1C
InChIKey: VYLKLQJJRCMPSX-KKBKIUAUSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in absence of light illumination
Measurement: IC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 567.09, ALogP 5.88, HBA 8, HBD 2, PSA 127.04, QED 0.28
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)N2CCCCC2)c1
InChIKey: AKZRNPQMVRHYGB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 277.32, ALogP 2.88, HBA 4, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)[C@@H](O)[C@H]1O
InChIKey: QLRFAKZCVYOAHV-QCUYGVNKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 8His and SUMO tagged SARS-CoV-2 nsp14 N7-methyltransferase activity extracted from Escherichia coli using S-Adenosyl-L-methionine as substrate incubated for 30 mins by mass spectrometry
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 492.37, ALogP 0.79, HBA 11, HBD 4, PSA 178.62, QED 0.3
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cccc(c3)CSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: ZUROTKWLVMSJRR-YOVTVEMLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-TSAVLWSGFRICMK-Edans as substrate preincubated for 10 mins by microplate reader analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1782.08
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3ccccc3NS(=O)(=O)c3ccccc3)nn2)[C@H]1O
InChIKey: QBLCRSPVNYEKDQ-IFLJBQAJSA-N
Target: Galectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56470
Assay: Binding affinity to C-terminal human Galectin-4 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 476.51, ALogP 0.37, HBA 10, HBD 4, PSA 156.03, QED 0.38
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccnn3C)cnn12
InChIKey: YBKNNNVUOHZHLX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) assessed as reduction in p53 phosphorylation level incubated for 30 mins by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 404.48, ALogP 2.5, HBA 8, HBD 1, PSA 89.16, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(C)c(C(=O)NC(C)c2cccc3ccccc23)c1
InChIKey: KGPYBLOBHQLIET-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro using Ubiquitin-AMC as substrate by enzymatic assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 346.43, ALogP 4.6, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)[C@@H]1[C@@H]2COc3ccccc3[C@@H]21)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1c(O)cccc1F
InChIKey: FOTIUUCAIGAREH-HZTYCDMOSA-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 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 604.68, ALogP 6.25, HBA 5, HBD 4, PSA 116.34, QED 0.14
Compound (SMILES): CC(F)CNCCCN1C(=O)c2ccccc2C1=O
InChIKey: NZOWSXBPSYLHKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA-IV-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 264.3, ALogP 1.62, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)C1C2CCNC21)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1c(O)cccc1F
InChIKey: YXGOYSJYIXZIOA-PCUQVRAMSA-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 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 541.63, ALogP 4.44, HBA 5, HBD 5, PSA 119.14, QED 0.19
Compound (SMILES): O=c1[nH]ncc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(C4CCOCC4)c(CN4CCC(O)C4)n3)c12
InChIKey: JMJGJBUJSAHSGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK recombinant human HPK1 (1 to 346 residues) expressed in Sf21 insect cells preincubated for 10 min followed by fluorescein PKC and ATP addition and measured after 90 min by Envision2104 Multilabel Reader analysis
Measurement: IC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 555.61, ALogP 3.98, HBA 9, HBD 3, PSA 120.67, QED 0.29
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CC(=O)NO)c4)c3)cc2)no1
InChIKey: FOUSBEHPRLIEAQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 491.51, ALogP 4.17, HBA 9, HBD 4, PSA 156.43, QED 0.22
Compound (SMILES): Cc1nc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c2cc1C1CC1
InChIKey: PYFHFIALYVCSGC-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to GST-tagged PKMYT1 (unknown origin) assessed as apparent inhibition constant by morrison equation based analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 349.37, ALogP 3.37, HBA 4, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): C=C(C(=O)Nc1ccc2c(c1)OCO2)C(F)(F)F
InChIKey: TZYGWOSQFOTPAZ-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant PDI (unknown origin) preincubated for 1 hrs followed by bovine insulin addition and measured after 80 mins by absorbance based reductase assay
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 259.18, ALogP 2.47, HBA 3, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): O=C(Nc1ccc(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)cc1)c1ccc([N+](=O)[O-])cc1Cl
InChIKey: FKWOABKUOWGCQX-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-beta induced PGE2 release preincubated for 15 mins followed by PGH2 addition and measured after 15 min by RP-HPLC analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 474.83, ALogP 5.99, HBA 4, HBD 2, PSA 100.92, QED 0.27
Compound (SMILES): CN(C(=O)[C@@H](NC(=O)C(C)(C)F)C1CC1)[C@@H](CSCc1ccccc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIKey: QYVZCVIALVJAJO-LHSAMUTISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6His-tagged SARS-CoV-2 3CLpro using Dabcyl-KNSTLQSGLRKE-Edans as substrate preincubated for 60 mins followed by substrate addition by FRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 605.74, ALogP 3.4, HBA 6, HBD 2, PSA 122.61, QED 0.43
Compound (SMILES): O=C1Nc2c(cccc2-c2ccc(Cl)cc2)/C1=C/c1ccnc2ccccc12
InChIKey: MOTGTILXVKVGLQ-STZFKDTASA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.85, ALogP 6.05, HBA 2, HBD 1, PSA 41.99, QED 0.43
Compound (SMILES): Clc1ccc(-c2cc(OCCCN3CCOCC3)c3cc(-c4ccco4)ccc3n2)cc1
InChIKey: IHKYIAFPNRTVSU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 15.36 nM (pChEMBL 7.809999942779541)
Descriptors: MW 448.95, ALogP 5.92, HBA 5, HBD 0, PSA 47.73, QED 0.33
Compound (SMILES): CCCn1c2c(c3ccccc31)CCN(C(=O)CCCCCCC(=O)NO)C2
InChIKey: PTVAPCSSHBNHPR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 385.51, ALogP 3.78, HBA 4, HBD 2, PSA 74.57, QED 0.39
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCn4cc(CCCCN(Cc5ccc(C(=O)NO)cc5)Cc5cccnc5)nn4)c3C2=O)C(=O)N1
InChIKey: AAGYMQVEIMITQC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 723.79, ALogP 2.35, HBA 13, HBD 4, PSA 200.98, QED 0.05
Compound (SMILES): Cc1cncn1CCCNc1ccccc1-c1cccc(CN2CCOCC2)c1
InChIKey: UPQUMZBTERCKJD-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 390.53, ALogP 4.19, HBA 5, HBD 1, PSA 42.32, QED 0.59
Compound (SMILES): CCN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: IWAZIWVCMXKCME-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 520.54, ALogP 4.13, HBA 7, HBD 3, PSA 116.32, QED 0.41
Compound (SMILES): CC[C@H](O)C(C[C@H](C)N)(c1ccccc1)c1ccccc1
InChIKey: IZZIQFNJHDNHIZ-YJBOKZPZSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at GluN1/GluN2A receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.42, ALogP 3.48, HBA 2, HBD 2, PSA 46.25, QED 0.85
Compound (SMILES): Cc1ccc(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1N.Cl
InChIKey: RFJCUJFQUVGMPS-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human Cat L using f Z-Phe-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 329.41, ALogP 4.27, HBA 5, HBD 2, PSA 68.76, QED 0.55
Compound (SMILES): NC(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCC4(CCOC4)CC3)cc2)ncc1Br
InChIKey: BILJLEZFMDFBOR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 551.45, ALogP 4.47, HBA 7, HBD 3, PSA 122.47, QED 0.41
Compound (SMILES): C[C@@H](C(=O)N[C@H](C(=O)N1C[C@H](OC(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C(C)(C)C)N(C)C(=O)CCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: MIOBUUSPHNSVRE-KNRSNOANSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease extracted from Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 883.95, ALogP 1.18, HBA 12, HBD 5, PSA 256.52, QED 0.1
Compound (SMILES): O=C1COc2cc(OCc3ccc(OCCF)cc3)ccc21
InChIKey: WFAFQSCYKGOEAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B incubated for 30 mins by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 302.3, ALogP 3.19, HBA 4, HBD 0, PSA 44.76, QED 0.82
Compound (SMILES): O=C(OCc1ccc(Cl)nc1)c1cc2c3ccccc3n(Cc3ccc(C(F)(F)F)cc3)c2cn1
InChIKey: FHTCSBNWVWMLAG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.89, ALogP 6.66, HBA 5, HBD 0, PSA 57.01, QED 0.2
Compound (SMILES): CC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(F)cc1
InChIKey: HYQFDPBILIUBBZ-XOJCNKMHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Binding affinity to human Cathepsin L assessed as inhibition constant using Cbz-FR-AMC as substrate preincubated for 20 mins at room temperature followed by substrate addition measured after 10 mins by FRET assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 471.57, ALogP 3.05, HBA 4, HBD 3, PSA 104.37, QED 0.46
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2CNCCOCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1
InChIKey: FWTATWNLAUMDOB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF assay
Measurement: IC50 = 219.5 nM (pChEMBL 6.659999847412109)
Descriptors: MW 905.38, ALogP 6.22, HBA 13, HBD 3, PSA 190.44, QED 0.05
Compound (SMILES): CC(C)(C)c1ccc(Cn2c3ccc(Cl)cc3c3cc(C(=O)NCc4ccccn4)ncc32)cc1
InChIKey: RRSMRZLMYMKQMZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 = 52480 nM (pChEMBL 4.28000020980835)
Descriptors: MW 483.02, ALogP 6.51, HBA 4, HBD 1, PSA 59.81, QED 0.31
Compound (SMILES): CCOc1ccccc1-c1ccccc1NCCCn1cncc1C
InChIKey: CUOMHEQRZAIVFA-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 335.45, ALogP 4.76, HBA 4, HBD 1, PSA 39.08, QED 0.6
Compound (SMILES): CCn1c(N[C@H](C)CC(=O)N2Cc3ccccc3C2)nc2c(Br)csc2c1=O
InChIKey: NBLIXTJHHHFHTP-GFCCVEGCSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of TEV protease cleavable N-terminal His6/Thioredoxin-tagged human recombinant PDE7A1 (47 to 482 residues) expressed in baculovirus-infected Sf21 cells using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 461.39, ALogP 3.97, HBA 6, HBD 1, PSA 67.23, QED 0.62
Compound (SMILES): COc1cc(-c2ccc3ncc(Nc4cccc(C(F)(F)F)c4)nc3c2)cc(OC)c1OC
InChIKey: JZWJMVWQKNRFSC-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 455.44, ALogP 6.09, HBA 6, HBD 1, PSA 65.5, QED 0.38
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)NC2CCN(C(=O)Cc3cccc(OC(F)(F)F)c3)CC2)CC1
InChIKey: MNLFSNZIZHHXKR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 498.55, ALogP 3.07, HBA 4, HBD 2, PSA 90.98, QED 0.6
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CCNC2)ccc1C)n1cc(Br)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: UGXJOXPDQYWGTE-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease extracted from Escherichia coli BL21 (DE3) Rosetta cells using DabcylKNSTLQSGLRKE-Edan as substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 597.56, ALogP 6.25, HBA 7, HBD 3, PSA 83.87, QED 0.2
Compound (SMILES): C=C(C(=O)Nc1ccc(CN2CCOCC2)cc1)C(F)(F)F
InChIKey: NSUDJESGKREUMG-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant PDI (unknown origin) preincubated for 1 hrs followed by bovine insulin addition and measured after 80 mins by absorbance based reductase assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 314.31, ALogP 2.58, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)C(=O)OC1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
InChIKey: LQJSVKGBCAHJPZ-QBYUGNFYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 455.55, ALogP 3.65, HBA 8, HBD 1, PSA 101.55, QED 0.51
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1-c1ccccc1)c1cc2ccc(C(F)F)cc2o1
InChIKey: YZDABMKYBZXGES-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 427.43, ALogP 5.16, HBA 4, HBD 1, PSA 76.38, QED 0.48
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cnn3c(NCCOCCO)cc(-c4ccccc4)nc23)c1
InChIKey: UFDJXQSIRRUZCS-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 20150 nM (pChEMBL 4.699999809265137)
Descriptors: MW 467.55, ALogP 2.86, HBA 8, HBD 3, PSA 117.85, QED 0.31
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(Cc2ccccc2)CC3)cc1
InChIKey: TZSSWPXFWMOVNV-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 703.4 nM (pChEMBL 6.150000095367432)
Descriptors: MW 484.53, ALogP 4.58, HBA 5, HBD 2, PSA 87.46, QED 0.4
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N6CCC(F)(F)CC6)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: ATKKHQLAEORPKP-VAFVZNMKSA-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 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 587.47, ALogP 4.48, HBA 8, HBD 3, PSA 113.32, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: GHPIMKHTQJJVDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 529.55, ALogP 2.18, HBA 7, HBD 3, PSA 155.04, QED 0.46
Compound (SMILES): COc1ccc2scc(CCNC(=O)CBr)c2c1
InChIKey: SIQLFHSOZQLXRJ-UHFFFAOYSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16613
Assay: Inhibition of human AANAT
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 328.23, ALogP 2.96, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCN(c6ccc(NC7CCC(=O)NC7=O)cc6)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: UFLFYKIRAVUUIB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 943.07, ALogP 4.29, HBA 14, HBD 3, PSA 183.78, QED 0.13
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3cnn(C)c3)c(C(F)F)cn2)n1
InChIKey: IDPJVAAAELDJDA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 359.34, ALogP 3.5, HBA 6, HBD 1, PSA 81.93, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(NC=Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1
InChIKey: KKKSWENCIWDCKE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 419.53, ALogP 7.55, HBA 3, HBD 1, PSA 61.32, QED 0.27
Compound (SMILES): CC1(C)C(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=S)N1Cc1ccc(S(N)(=O)=O)c(F)c1
InChIKey: KQNSJOWIUBVDRN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 543.49, ALogP 4.42, HBA 4, HBD 1, PSA 83.71, QED 0.46
Compound (SMILES): CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(CC3(SC)CC3)CC2)C1)C(C)C
InChIKey: ZKMJAYKLDGZVER-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 528.7, ALogP 4.47, HBA 8, HBD 0, PSA 74.69, QED 0.47
Compound (SMILES): c1ccc2oc(Sc3ncnc4c3nnn4Cc3ccc(CN4CCCCC4)cc3)nc2c1
InChIKey: HNRYWAXSLGMIRX-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 extracted from HEK293F cell membrane incubated for 1 hr in presence of NADPH by amplex red/horseradish peroxidase staining based clariostar-plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.56, ALogP 4.55, HBA 9, HBD 0, PSA 85.76, QED 0.34
Compound (SMILES): COc1cn(Cc2cc(-c3ccncc3)ccn2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: FRJFDAJOFMCIEP-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 471.91, ALogP 3.66, HBA 9, HBD 0, PSA 100.61, QED 0.37
Compound (SMILES): O=C(/C=C/c1c(Cl)c(O)c(O)c(O)c1Cl)c1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIKey: VMRPEYBUJOUZMH-FNORWQNLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro using DabcylKNSTLQSGLRK-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 470.14, ALogP 6.98, HBA 4, HBD 3, PSA 77.76, QED 0.22
Compound (SMILES): CN1CCC2(CC1)CC(c1ccccc1)CCO2
InChIKey: IDLWFEVMXKZYSA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 245.37, ALogP 3.05, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): COc1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)ccc4c3C2)nc1
InChIKey: JJBDAQIPMJMQAG-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS using ATP,GTP and dsDNA as substrate incubated for 3 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 377.23, ALogP 3.47, HBA 4, HBD 1, PSA 71.11, QED 0.74
Compound (SMILES): CCc1ccc(-c2nc(C(=O)O)cs2)cc1
InChIKey: OKIXVEUDAQRHLQ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 233.29, ALogP 3.07, HBA 3, HBD 1, PSA 50.19, QED 0.89
Compound (SMILES): C/C=C1/C[N+]2(Cc3ccccc3)CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@@H]32)Nc1ccccc14.[Br-]
InChIKey: CPHBTQVOXHMFQL-HQUWNIHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 413.54, ALogP 4.55, HBA 3, HBD 1, PSA 38.33, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)nc1
InChIKey: XNXNRZFIGBVNIX-FRKPEAEDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) incubated for 1 hr by Ellman's method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 304.69, ALogP 2.41, HBA 5, HBD 1, PSA 97.49, QED 0.41
Compound (SMILES): COc1ccc([C@@H]2CN(C)C[C@@]2(F)C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)cc1
InChIKey: ZFEBELYTXSJTEI-YZNIXAGQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as alpha-MSH-induced cAMP production incubated for 30 mins by fluorescence based assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 591.65, ALogP 5.16, HBA 5, HBD 1, PSA 73.32, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc3c(Cl)c(-c4c(C)ccc(O)c4C)cnc3[nH]2)cn1
InChIKey: RERZMFVCVWHUPB-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 363.85, ALogP 5.58, HBA 3, HBD 2, PSA 61.8, QED 0.49
Compound (SMILES): O=C(NO)c1ccc(S(=O)(=O)N2CCCCC2)s1
InChIKey: NIEDCEGHWIJCAS-UHFFFAOYSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant human IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 290.37, ALogP 1.04, HBA 5, HBD 2, PSA 86.71, QED 0.64
Compound (SMILES): C/C(=N\O)c1ccc(-c2ccc(O)c(C)c2)c(Cl)c1O
InChIKey: RJLCEZHCPOZSRG-RQZCQDPDSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD-1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 291.73, ALogP 3.92, HBA 4, HBD 3, PSA 73.05, QED 0.45
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCOC6CCC6)CC5)C4)ccc23)c1
InChIKey: GXPJOYLKEQYQSH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 649.3, ALogP 6.62, HBA 6, HBD 2, PSA 81.75, QED 0.24
Compound (SMILES): COCCN1CCC(c2cc3c(-c4cnn(CC5CC5)c4)c(Cl)cnc3[nH]2)CC1
InChIKey: ZCWLZHSHBXLTNE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 1548 nM (pChEMBL 5.809999942779541)
Descriptors: MW 413.95, ALogP 4.32, HBA 5, HBD 1, PSA 58.97, QED 0.63
Compound (SMILES): N#Cc1ccc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cc1Cl
InChIKey: VVMOGZKDQOCFOS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 466.25, ALogP 7.32, HBA 3, HBD 2, PSA 74.15, QED 0.42
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(C(F)(F)F)cc2)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: RWSOJSJHIKUOEJ-VPUKRXIYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 545.97, ALogP 5.2, HBA 5, HBD 2, PSA 101.62, QED 0.18
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)N/N=C/c1ccc(O)cc1
InChIKey: YZVIJWLHFGINNA-ZMOGYAJESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human MCF7 cells by horseradish peroxidase-coupled TMB substrate based ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 433.49, ALogP 4.21, HBA 7, HBD 2, PSA 93.04, QED 0.34
Compound (SMILES): O=C(O)COc1c(O)ccc2cc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc12
InChIKey: UKJJGIAIJXWELP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) extracted from Escherichia coli BL21 cells using 3H-cAMP/3H-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition by liquid scintillation counter
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 420.36, ALogP 4.66, HBA 6, HBD 2, PSA 98.36, QED 0.52
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(C(F)(F)F)ccc3[nH]2)cc1)c1ccccc1C(F)(F)F
InChIKey: IOFRVCMOLAVJGB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-beta induced PGE2 release preincubated for 15 mins followed by PGH2 addition and measured after 15 min by RP-HPLC analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 449.35, ALogP 6.52, HBA 2, HBD 2, PSA 57.78, QED 0.35
Compound (SMILES): O=C(O)Cc1csc(-c2ccccc2Cl)n1
InChIKey: YHTKTBSWVKJNQG-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 253.71, ALogP 3.09, HBA 3, HBD 1, PSA 50.19, QED 0.91
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4cc(F)c(C#N)cn4)CC3)cc2[nH]c1=O
InChIKey: FUCVDJNCBYRHHW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) preincubated with compound for 10 mins followed by DNA and NAD+ addition and measured after 60 mins by chemiluminescence based envision reader analysis
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 392.44, ALogP 2.21, HBA 6, HBD 1, PSA 88.91, QED 0.73
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(CC3CCOCC3)c2)cc(-c2ccn(C)n2)c1
InChIKey: SXCMWFGSFLHNAH-XMMPIXPASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 570.74, ALogP 5.12, HBA 8, HBD 1, PSA 86.44, QED 0.27
Compound (SMILES): O=C(CCCCCCn1c2cc3c(cc2c2ncc4ccccc4c21)OCO3)NO
InChIKey: CQLQYXZQACCGMO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 405.45, ALogP 4.53, HBA 6, HBD 2, PSA 85.61, QED 0.27