lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1ccc2c(c1)COC2=O
InChIKey: VTXIBPJARYVVHX-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 papain-like protease (PLpro) (1564 to 1876 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 331.42, ALogP 4.7, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CNc1cccc(CNCCO)c1
InChIKey: MTOHZYTVDGRJSS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 90 min by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 180.25, ALogP 0.81, HBA 3, HBD 3, PSA 44.29, QED 0.59
Compound (SMILES): Cl.NCC(=O)N1Cc2ccc(-c3cccc(-c4ccccc4)c3Cl)cc2C1
InChIKey: IWZVLOSDUWWSGL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 362.86, ALogP 4.47, HBA 2, HBD 1, PSA 46.33, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN4CCN(C(=O)C5CCOCC5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: FVQVNUKCWJYKAD-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 523.68, ALogP 5.19, HBA 5, HBD 2, PSA 73.49, QED 0.35
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc1O2
InChIKey: MDDKCSSYCRRNLA-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 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 645.74, ALogP 4.82, HBA 10, HBD 1, PSA 130.09, QED 0.41
Compound (SMILES): CCOc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1cc(CN1CCCCC1=O)n2[C@H]1[C@H]2CN[C@@H]1C2
InChIKey: LSIUYZMQBWXYIS-SBOKMITGSA-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 617.72, ALogP 6.75, HBA 7, HBD 2, PSA 103.41, QED 0.2
Compound (SMILES): Nc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)c(-c2c[nH]c3ccc(Br)cc23)nn1-c1ccccc1
InChIKey: NNXHSRUGBAFHLO-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 = 14820 nM (pChEMBL 4.829999923706055)
Descriptors: MW 540.34, ALogP 6.64, HBA 4, HBD 3, PSA 88.73, QED 0.24
Compound (SMILES): O=C(Nc1ccc2c(c1)CNCC2)c1n[nH]c2ccc(-c3cccnc3F)cc12
InChIKey: PVEUESNYBASUQP-UHFFFAOYSA-N
Target: Tribbles homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92519
Assay: Inhibition of TRIB2 (unknown origin) assessed as reduction in ATP binding affinity
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 387.42, ALogP 3.66, HBA 4, HBD 3, PSA 82.7, QED 0.47
Compound (SMILES): Cc1cn2c(OC[C@@](C)(N)CC(C)C)ccc(-c3ccnc(C(F)F)c3)c2n1
InChIKey: ZWEQYUZEHXGMMR-NRFANRHFSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin)
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 388.46, ALogP 4.78, HBA 5, HBD 1, PSA 65.44, QED 0.63
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1)C(=O)N1CCC[C@H]1C(=O)N1CCO[C@@H](c2ccccc2)C1
InChIKey: PQIIVEGVNQWGRI-UPRLRBBYSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 657.65, ALogP 4.8, HBA 5, HBD 3, PSA 136.48, QED 0.31
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(N2C[C@H]3CNC[C@H]3C2)nc1Nc1ccccc1SC(F)(F)F
InChIKey: BNZOVABFDFLWJK-TXEJJXNPSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His-tagged human KHK-C using D-fructose as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 473.45, ALogP 4.98, HBA 6, HBD 2, PSA 63.98, QED 0.48
Compound (SMILES): O=C(NC(C(=O)O)c1ccccc1)c1c(O)c2ccccc2n(OCC2CC2)c1=O
InChIKey: PFZBHKPWMNTOLD-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 408.41, ALogP 2.1, HBA 6, HBD 3, PSA 117.86, QED 0.55
Compound (SMILES): O=C(c1c(-c2ccc3ccccc3c2)nc2occn12)N1CCN(c2ccccc2)CC1
InChIKey: RMWUVUSHNJPONW-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 422.49, ALogP 4.71, HBA 5, HBD 0, PSA 53.99, QED 0.42
Compound (SMILES): Cc1cnc2c(-c3cccc4[nH]ncc34)c(N)c(=O)[nH]c2c1
InChIKey: MPHFBSCPJOHTMO-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of GST-tagged PKMYT1 (unknown origin) preincubated with compound for 15 mins followed by ATP addition and measured after 60 mins ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 291.31, ALogP 2.36, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN4CCN(C(=O)C5COC5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: WBAOEKHTYBGLHJ-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 46570 nM (pChEMBL 4.329999923706055)
Descriptors: MW 495.63, ALogP 4.41, HBA 5, HBD 2, PSA 73.49, QED 0.4
Compound (SMILES): O=C(O)Cc1cccc(OCC2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)c1
InChIKey: KXOIOQYCIVEGEL-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 = 9293 nM (pChEMBL 5.03000020980835)
Descriptors: MW 515.44, ALogP 6.44, HBA 5, HBD 1, PSA 75.8, QED 0.35
Compound (SMILES): COc1cc(Cl)c2nc(-c3cc(C)cc4cnc(SC)nc34)sc2c1
InChIKey: KDGXZHUYBHMWIU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 89.47 nM (pChEMBL 7.050000190734863)
Descriptors: MW 387.92, ALogP 5.6, HBA 6, HBD 0, PSA 47.9, QED 0.34
Compound (SMILES): COc1cc(Cn2c3ccc(Cl)cc3c3cc(C(=O)NCc4ccc(F)cn4)ncc32)cc(OC)c1
InChIKey: IIBWOKKURJLYEC-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 504.95, ALogP 5.37, HBA 6, HBD 1, PSA 78.27, QED 0.32
Compound (SMILES): Cn1c(=O)n(C)c2cc(-n3cc(C(=O)NC#N)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIKey: MRFPJRSDIDFEEB-GOSISDBHSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 524.46, ALogP 1.95, HBA 9, HBD 1, PSA 123.82, QED 0.32
Compound (SMILES): COCCNc1nnc2c3cc(-c4c(C)noc4C)ccc3n(Cc3ccc(F)cc3)c2n1
InChIKey: XNNAYEKYGRPYDF-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 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 446.49, ALogP 4.5, HBA 8, HBD 1, PSA 90.89, QED 0.37
Compound (SMILES): Nc1c(C(=O)Nc2cncc3ccccc23)cccc1-c1ccc(CN2CCOCC2)cc1
InChIKey: SKIRCMVPZSCTDT-UHFFFAOYSA-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 = 221.6 nM (pChEMBL 6.650000095367432)
Descriptors: MW 438.53, ALogP 4.57, HBA 5, HBD 2, PSA 80.48, QED 0.45
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(Cc3cc(C)nc4onc(N)c34)cc2)c1
InChIKey: JRJAOJXJLFNTMZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 4.91, HBA 5, HBD 3, PSA 106.07, QED 0.44
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIKey: ATQSEDJFUNCSLE-MCYUEQNJSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arg1 (unknown origin)
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 343.23
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(N5CCC(N6CCOCC6)CC5)cn4)ncc3F)cc1O2
InChIKey: FNBAFMPLTOBQOF-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 615.71, ALogP 4.07, HBA 10, HBD 1, PSA 113.02, QED 0.45
Compound (SMILES): CCCCCCCc1cc(OC(=O)c2c(CCCCCCC)cc(O)cc2O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(O)c1C(=O)O
InChIKey: NVNMRONAZSOLSD-AFXZRMPUSA-N
Target: Triosephosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P60174
Assay: Inhibition of TPI1 (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 648.75, ALogP 4.22, HBA 11, HBD 7, PSA 203.44, QED 0.07
Compound (SMILES): CN1C(=O)C(NC(=S)SCC(=O)NC(=O)Nc2ccnn2C)N=C(c2ccccc2)c2ccccc21
InChIKey: XUSGYTWFFHSXCC-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 521.63, ALogP 2.52, HBA 8, HBD 3, PSA 120.72, QED 0.44
Compound (SMILES): O=C1CCC(N2Cc3ccc(COC(=O)Nc4cc(OC(F)(F)F)ccc4F)cc3C2=O)C(=O)N1
InChIKey: HNTGMIGBGVFOBT-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN by HTRF method
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 495.39, ALogP 3.23, HBA 6, HBD 2, PSA 114.04, QED 0.49
Compound (SMILES): N[C@H](CNC(=O)CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: JBMJHZLLOFITEB-NSHDSACASA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of N-terminal 6His-tagged recombinant PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 568.15, ALogP 2.37, HBA 5, HBD 4, PSA 104.81, QED 0.38
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nc(CN5CCS(=O)(=O)CC5)co4)cc3OC)nc2N1C1CCCC1
InChIKey: GGFDKXCXMQAXSU-HSZRJFAPSA-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 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 595.73, ALogP 3.62, HBA 11, HBD 1, PSA 134, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5[C@H](C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: YBFXTDIFECEJSD-OAHLLOKOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 433.52, ALogP 1.93, HBA 7, HBD 2, PSA 95.39, QED 0.65
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cnc(N)c3c2CO[C@@H]3C)C1
InChIKey: REIKVGPHIVYGEE-VEVIJQCQSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 451.55, ALogP 3.8, HBA 7, HBD 2, PSA 110.44, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)N2CCCN(C)CC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: PCMMBSSUPSNQPX-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro extracted from Escherichia coli using Z-RLRGG-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 444.58, ALogP 4.81, HBA 3, HBD 2, PSA 64.68, QED 0.61
Compound (SMILES): N=C(N)N1CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: IRLYVPGHYPHHMW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of His-tagged full-length recombinant SHP2 (unknown origin) using bisphosphorylated IRS-1 peptide/DiFMUP as substrate preincubated with compound and bisphosphorylated IRS-1 peptide for 40 mins followed by DiFMUP addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 398.32, ALogP 2.53, HBA 6, HBD 3, PSA 108.15, QED 0.54
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: WSOJKPLHXJCURO-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 405.48, ALogP 4.84, HBA 4, HBD 1, PSA 76.38, QED 0.53
Compound (SMILES): CC(C)c1ccc(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)cc1
InChIKey: PAFLWUGGJFEXPA-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 = 642.2 nM (pChEMBL 6.190000057220459)
Descriptors: MW 526.64, ALogP 3.19, HBA 6, HBD 3, PSA 152.66, QED 0.43
Compound (SMILES): CNC(=O)c1sc(-c2ccccc2F)cc1NC(N)=O
InChIKey: JEIMDAWISXHGDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 293.32, ALogP 2.4, HBA 3, HBD 3, PSA 84.22, QED 0.81
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc3c(c2)OC(F)(F)O3)n1
InChIKey: RYTZYCZIXYMRKI-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 422.39, ALogP 5.49, HBA 7, HBD 1, PSA 89.29, QED 0.54
Compound (SMILES): N#Cc1nc(C(=O)NCc2c[nH]c3ccccc23)co1
InChIKey: AUNIAOJPQWSSEN-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 2 mins by enzymatic analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.26, ALogP 1.96, HBA 4, HBD 2, PSA 94.71, QED 0.76
Compound (SMILES): CCOc1ccccc1N1CCN(c2ccc(/C=C3\SC(=O)NC3=O)cc2)CC1
InChIKey: KAFIVASIVOFZLP-HKWRFOASSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using kynuramine as substrate by fluorometric assay
Measurement: IC50 = 1364 nM (pChEMBL 5.869999885559082)
Descriptors: MW 409.51, ALogP 3.74, HBA 6, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): C[C@@H]([C@H](O)c1ccc2[nH]ncc2c1)N1CCC(Cc2ccccc2)CC1
InChIKey: KHJQFGRCUADZPC-AOMKIAJQSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B receptor extracted from mouse LTK- cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 349.48, ALogP 3.94, HBA 3, HBD 2, PSA 52.15, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC(=O)c3cnc4ncccn34)CC2)cc1
InChIKey: GOWMJKUBAXQTLT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 399.48, ALogP 1.23, HBA 7, HBD 0, PSA 87.88, QED 0.6
Compound (SMILES): CCc1ccc(-n2cc(C(=O)O)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2=O)cc1
InChIKey: NIUIZEYAUCMBMI-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 418.37, ALogP 3.33, HBA 5, HBD 1, PSA 81.3, QED 0.69
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccccc4F)cs3)cc2)no1
InChIKey: FHRDECPFEWDWRP-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.49, ALogP 4.79, HBA 7, HBD 2, PSA 97.12, QED 0.46
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2ccc(Cl)cc2)cc(-c2nc3ccccc3o2)c1
InChIKey: MZOQMXCZJMCFIX-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 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 420.85, ALogP 5.12, HBA 5, HBD 1, PSA 81.43, QED 0.45
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CCC(C)C3)c(=O)c2c1-c1cccc(Br)c1
InChIKey: XNLLUXMNFOIPDA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 446.37, ALogP 4.06, HBA 5, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): COc1cc2c(N(C)C)nc(N3CCCCCCCC3)nc2cc1OCCCN1CCOCC1
InChIKey: OBWFSHSKUSNUGR-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 471.65, ALogP 3.97, HBA 8, HBD 0, PSA 63.19, QED 0.54
Compound (SMILES): CCCCCCCCCc1cc(OCC2CCC2)cc(=O)[nH]1
InChIKey: VRYOPGWKGXUZTA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 305.46, ALogP 4.85, HBA 2, HBD 1, PSA 42.09, QED 0.59
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2ccccc2C#N)c(CN[C@@H](C)C(=O)O)cc1Cl
InChIKey: QTJVBTKDSNDSQN-KBTGMKBMSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 551.09, ALogP 7.6, HBA 4, HBD 2, PSA 82.35, QED 0.21
Compound (SMILES): CCn1c(NC(C)C)nc(C)c(Br)c1=O
InChIKey: DOZFSIYWHOJACB-UHFFFAOYSA-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 274.16, ALogP 2.15, HBA 4, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1c[nH]nc1C1CCCCC1)c1ccccc1
InChIKey: XPTJBTMENNVLAM-INIZCTEOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to DCAF1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 340.43, ALogP 2.8, HBA 3, HBD 3, PSA 100.87, QED 0.75
Compound (SMILES): N=S(=O)(/C=C/c1ccccc1Cl)c1ccc(Cl)cn1
InChIKey: XREVRZPQZCQBJC-BQYQJAHWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 313.21, ALogP 4.46, HBA 3, HBD 1, PSA 53.81, QED 0.91
Compound (SMILES): COc1ccc(NC(=O)OC[C@H]2Cc3c(c(F)cc4nc(-c5cc(C)cc6nc(OC)ncc56)sc34)O2)c(C)c1
InChIKey: DEAHUJOMJVAVOI-QGZVFWFLSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 560.61, ALogP 6.23, HBA 9, HBD 1, PSA 104.69, QED 0.26
Compound (SMILES): Clc1cnc2[nH]c(C3CCNCC3)nc2c1-c1cnn(CC2CC2)c1
InChIKey: PWYZHNQEKGCWRP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 1363 nM (pChEMBL 5.869999885559082)
Descriptors: MW 356.86, ALogP 3.35, HBA 5, HBD 2, PSA 71.42, QED 0.75
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(Oc1ccc([N+](=O)[O-])cc1)n2Cc1ccc(C#N)cc1
InChIKey: ALSFZVWEGVFQDF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using Gly-Pro-AMC as fluorogenic substrate by measuring fluorescence intensity incubated for 30 mins
Measurement: IC50 = 16.71 nM (pChEMBL 7.78000020980835)
Descriptors: MW 508.49, ALogP 3.57, HBA 10, HBD 0, PSA 137.98, QED 0.24
Compound (SMILES): Cl.c1ccc(C2CCOC3(CCN(Cc4ccc5ccccc5c4)CC3)C2)cc1
InChIKey: PJZXPAGCCBJCJL-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 371.52, ALogP 5.77, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): COc1cc(-c2cnc3ccc(Nc4ccc5nc(C)cc(N)c5c4)cc3n2)cc(OC)c1OC
InChIKey: RUPMESVKQVYRDM-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 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 467.53, ALogP 5.51, HBA 8, HBD 2, PSA 104.41, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC(=O)Nc5ccc(C(=O)NO)cc5)CC4)cc3)n2)cc1
InChIKey: DBOSQKGNJZTGTC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using (Ac-Leu-Gly-Lys(Tfa)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 989 nM (pChEMBL 6)
Descriptors: MW 616.7, ALogP 3.14, HBA 10, HBD 5, PSA 168.89, QED 0.13
Compound (SMILES): Cc1ccc(-c2c(C#N)c(=O)n(Cc3ccncc3)c3c(N[C@H](C)c4ccccn4)cccc23)cc1
InChIKey: VQYGBXPPRGZWSM-OAQYLSRUSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin) using FAM-cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 471.56, ALogP 5.86, HBA 6, HBD 1, PSA 83.6, QED 0.34
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1c[nH]c(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: RAKWTDMAIREVHN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length PDE4D2 (unknown origin) using FAM-cAMP as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by fluorescence polarization based IMAP assay
Measurement: IC50 = 4.74 nM (pChEMBL 8.319999694824219)
Descriptors: MW 449.4, ALogP 4.68, HBA 4, HBD 2, PSA 76.24, QED 0.47
Compound (SMILES): CCCCCCOCc1c(C(=O)OC)n(O)c2cccc(Br)c12
InChIKey: LNJDVRYHCQLOSZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant LDHA assessed as conversion of NADH from NAD+ at by spectrofluorometry
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 384.27, ALogP 4.52, HBA 5, HBD 1, PSA 60.69, QED 0.41
Compound (SMILES): CC(C)C(=O)NCCC/C=C/c1ccc2c(c1)OCO2
InChIKey: OOCGOEWDPBKCOF-GQCTYLIASA-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 = 4952 nM (pChEMBL 5.300000190734863)
Descriptors: MW 275.35, ALogP 2.98, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCOCCOCCNC(=O)OC(C)(C)C)c1ccccc12
InChIKey: NEKFXAHRSUWTPW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil from human recombinant alpha1-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 528.61, ALogP 3.26, HBA 9, HBD 2, PSA 129.49, QED 0.27
Compound (SMILES): O=C1CC(=O)N(c2ccc(NC(=O)c3cccnc3[N+](=O)[O-])cc2)c2ccc3ccccc3c2N1
InChIKey: PASPVIZBEZGSQU-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 467.44, ALogP 4.4, HBA 6, HBD 2, PSA 134.54, QED 0.26
Compound (SMILES): CC(=O)Oc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1
InChIKey: VQADZZSOFIEXLD-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 488.59, ALogP 4.35, HBA 8, HBD 0, PSA 82.62, QED 0.27
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccccc2[N+](=O)[O-])c2ccc(Cl)cc12
InChIKey: XCHSQZMHRNLITO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 462.87, ALogP 3.2, HBA 8, HBD 1, PSA 128.74, QED 0.27
Compound (SMILES): Cn1c(C(=O)NC2(C)CS(=O)(=O)C2)nc2ccc(Oc3ncc(Cl)cc3OCC(F)F)nc21
InChIKey: STHAJUAWQCKTSO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in baculovirus infected Sf9 cells using diolein/13C oleoyl-CoA as substrate by measuring [13C]18-triolein production by LC/MS/MS analysis
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 501.9, ALogP 2.37, HBA 9, HBD 1, PSA 125.3, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccsc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: AQAGJRSQMYBMKH-ROUUACIJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.49, ALogP 2.82, HBA 4, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccccc3C(=O)N(C)CCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: FUHHINPOQSXAFC-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to N-terminal 6Hits-tagged/TEV-fused human wildtype TRAP1 extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Kd = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 802.06, ALogP 10.49, HBA 3, HBD 0, PSA 39.7, QED 0.04
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCNCC5)o4)cc3OC)nc2N1C1CCC1
InChIKey: ATAJYIVTDOHZKG-HXUWFJFHSA-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 = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 533.64, ALogP 2.8, HBA 11, HBD 2, PSA 124.78, QED 0.44
Compound (SMILES): O=c1c(NCCc2ccccc2Cl)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: ZXMABTPFAPXZRY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 361.23, ALogP 3.99, HBA 4, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): COc1cc(F)ccc1-c1ccccc1NCCCn1cncc1C
InChIKey: VXABKYXVTIKWHR-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 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 339.41, ALogP 4.51, HBA 4, HBD 1, PSA 39.08, QED 0.64
Compound (SMILES): COc1cc(F)ccc1Oc1cc(C(F)(F)F)ncc1C(=O)Nc1ccnnc1
InChIKey: FDAQJVCMAPXZSW-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 with resting membrane potential at half inactivated state by PatchXpress high-throughput electrophysiology method
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 408.31, ALogP 4.08, HBA 6, HBD 1, PSA 86.23, QED 0.64
Compound (SMILES): O=C(CCSc1ccc(-c2ccc(F)cc2)cn1)Nc1ccc(F)c(Br)c1
InChIKey: LPYWYSVGHXHHPE-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 449.32, ALogP 5.91, HBA 3, HBD 1, PSA 41.99, QED 0.48
Compound (SMILES): CONC(=O)COc1ccc(SCc2nnc(-c3ccc(C(F)(F)F)cc3)s2)cc1C
InChIKey: UBVCNGQRVOIMPS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey CV-1 cells using fluorescein-C33 coactivator peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.51, ALogP 4.88, HBA 7, HBD 1, PSA 73.34, QED 0.37
Compound (SMILES): c1cc2c3nc(ccc3c1)-n1cnc3ccc(cc31)OCCN1CCCN2CC1
InChIKey: ZITILNLPDQDKOT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha D842V mutant (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 911.5 nM (pChEMBL 6.039999961853027)
Descriptors: MW 385.47, ALogP 3.48, HBA 6, HBD 0, PSA 46.42, QED 0.46
Compound (SMILES): Cc1cn(C)nc1Nc1cc2cc(-c3cncn3C)nc(N)c2cn1
InChIKey: XPTAASNOZLTEFS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of recombinant N-terminal FLAG-tagged human MASTL (1 to 879 residues) expressed in baculovirus infected Sf21 cells using AQT0693 as substrate
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 334.39, ALogP 2.4, HBA 8, HBD 2, PSA 99.47, QED 0.6
Compound (SMILES): O=c1ccc2cc(COc3ccccc3F)ccc2o1
InChIKey: VUBWDNATAAWLMT-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 = 237.55 nM (pChEMBL 6.619999885559082)
Descriptors: MW 270.26, ALogP 3.51, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1ccc(-c2csc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)cc3)n2)c(OC)c1
InChIKey: NXDXABNCWHHNRY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 598.15, ALogP 6.19, HBA 7, HBD 1, PSA 97.83, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN=[N+]=[N-])NC(C)=O)CSSC[C@@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: UWTKZXCZCNXUTG-VSFAMJGOSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of pERK in human ASPC1 cells measured after 1 hr
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 2715.23
Compound (SMILES): Cc1ccccc1S1(=O)=N[Se]c2cccc(C)c21
InChIKey: GXVKIYITWIDTGP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone pan-PPAR green from recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells by TR-FRET assay
Measurement: IC50 = 39260 nM (pChEMBL 4.409999847412109)
Descriptors: MW 322.29
Compound (SMILES): CC(F)(F)CNCCCCN.Cl.Cl
InChIKey: QTVLOIFDWIIHIU-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 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 166.22, ALogP 0.97, HBA 2, HBD 2, PSA 38.05, QED 0.58
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccc3ccccc3c2)CC1
InChIKey: XOESWPIDRFQRGI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 399.54, ALogP 4.33, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): N#Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)C(=O)NC2=O
InChIKey: HCVUEDZGGRNPIT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.34, ALogP 3.78, HBA 3, HBD 1, PSA 69.96, QED 0.73
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5cc(F)ccc5c4)cc3)sc3c2CCOC3)cc1
InChIKey: OOJSPJWLUVOZOR-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 = 900.35 nM (pChEMBL 6.050000190734863)
Descriptors: MW 551.64, ALogP 7, HBA 4, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(CCl)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: SOEWLMLHGIKWMK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 14.56 nM (pChEMBL 7.840000152587891)
Descriptors: MW 507.65, ALogP 6.46, HBA 2, HBD 2, PSA 58.2, QED 0.28
Compound (SMILES): CC(C)c1cc(NCCCn2ccnc2)n2ncc(-c3cccc(C(F)(F)F)c3)c2n1
InChIKey: APWAOTADZHSQAM-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 = 16110 nM (pChEMBL 4.789999961853027)
Descriptors: MW 428.46, ALogP 5.24, HBA 6, HBD 1, PSA 60.04, QED 0.41
Compound (SMILES): O=C(CO)N1CCc2[nH]c3c(Cl)c(Cl)cc(-c4cc[nH]n4)c3c2C1
InChIKey: DGJVARCYLPTQME-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in dsDNA-stimulated human THP-1 cells assessed as cGAMP formation
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 365.22, ALogP 2.74, HBA 3, HBD 3, PSA 85.01, QED 0.65
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccccc2)nnn1C)c1ccccc1Cl
InChIKey: LBXDOEVPHWEFER-GFCCVEGCSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 2383 nM (pChEMBL 5.619999885559082)
Descriptors: MW 356.81, ALogP 4.45, HBA 5, HBD 1, PSA 69.04, QED 0.75
Compound (SMILES): COCCNC(=O)c1ccc(CN2CCC(Nc3ncc(CO)c(Oc4c(C)cc(-c5ccc(C#N)cc5)cc4C)n3)CC2)cc1
InChIKey: DQWJFOJZXIRUCH-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 620.75, ALogP 5.37, HBA 9, HBD 3, PSA 132.63, QED 0.18
Compound (SMILES): COc1ccc(CC(=O)N2CCC(NC(=O)NCc3ccc(OC(F)(F)F)cc3)CC2)cc1OC
InChIKey: TXSYBVXACJOTPB-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 = 4.23 nM (pChEMBL 8.369999885559082)
Descriptors: MW 495.5, ALogP 3.64, HBA 5, HBD 2, PSA 89.13, QED 0.58
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCNCC4)cc3OC)n2)c2ccccc21
InChIKey: FTHUCRAOZNKEFK-BMSJAHLVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 483.58, ALogP 3.92, HBA 8, HBD 3, PSA 96.34, QED 0.34
Compound (SMILES): CC(C)Oc1ccc2c(c1)c(=O)oc1cc(O)ccc12
InChIKey: JSIDGKDATVAGPS-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.28, ALogP 3.44, HBA 4, HBD 1, PSA 59.67, QED 0.57
Compound (SMILES): Cc1ccc(NCC2CNC2)cc1C(=O)N[C@H](C)c1cc(-c2cccs2)cc(-c2cccs2)c1
InChIKey: TUKYSPHOKUVZEG-LJQANCHMSA-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 FRET analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 487.69, ALogP 6.57, HBA 5, HBD 3, PSA 53.16, QED 0.26
Compound (SMILES): CC1=CC(=O)[C@](C)(O)C(=O)/C1=C\Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: WLGGPSZQVOCVMC-CNEDASOKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 68100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 394.38, ALogP 3.53, HBA 7, HBD 2, PSA 118.77, QED 0.34
Compound (SMILES): CCCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)s1
InChIKey: RPALZVJYQMPSPE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 554.74, ALogP 4.84, HBA 8, HBD 3, PSA 135.72, QED 0.3
Compound (SMILES): COc1cc(CNC(=O)C2CCN(C(C)c3c(OC)ccc4ccccc34)CC2)ccn1
InChIKey: RHJJXGZFOKGICH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV-2 wild type PLpro extracted from Escherichia coli BL21 (DE3) cells incubated for 60 mins by FRET assay
Measurement: IC50 > 98000 nM (pChEMBL 4.008999824523926)
Descriptors: MW 433.55, ALogP 4.34, HBA 5, HBD 1, PSA 63.69, QED 0.6
Compound (SMILES): CCCCC(=O)N1Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2C1
InChIKey: GJFBFHFOQQXIIC-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 347.42, ALogP 3.57, HBA 4, HBD 1, PSA 74.77, QED 0.77
Compound (SMILES): CC1(CN)CCN(c2nc3ncc(Sc4ccnc(N)c4Cl)nc3s2)CC1
InChIKey: HBZKIJKWQVYYGI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.98, ALogP 3.43, HBA 9, HBD 2, PSA 106.84, QED 0.66
Compound (SMILES): O=C(NC1CC(c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-QZDZRYIRSA-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(C(=N)N)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: SRKHDAIKNQMFHB-UKINRTKHSA-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 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 539.04, ALogP 4.18, HBA 8, HBD 4, PSA 159.84, QED 0.18
Compound (SMILES): Cc1cc(NC(=O)CCSc2ccc(-c3ccc(F)cc3)cn2)ccc1F
InChIKey: POEBVBVECDJXGS-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 384.45, ALogP 5.46, HBA 3, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cccs1
InChIKey: PICZNCCHWGOOOE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.47, ALogP 3.3, HBA 5, HBD 2, PSA 67.15, QED 0.73