lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: ZAXKQERYROMVEX-OYRHEFFESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 660.85, ALogP 8.1, HBA 8, HBD 0, PSA 113.04, QED 0.22
Compound (SMILES): CCCNCCCCN.Cl.Cl
InChIKey: XPJVQOGXWBMFAR-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 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 130.24, ALogP 0.72, HBA 2, HBD 2, PSA 38.05, QED 0.52
Compound (SMILES): O=C(/C=C/c1c(Cl)c(O)c(O)c(O)c1Cl)c1ccc([N+](=O)[O-])cc1
InChIKey: MIUONOMPQQAGIS-AATRIKPKSA-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 = 276.4 nM (pChEMBL 6.559999942779541)
Descriptors: MW 370.14, ALogP 3.91, HBA 6, HBD 3, PSA 120.9, QED 0.25
Compound (SMILES): O=C(NO)c1ccc(CN2c3cc(C(F)(F)F)ccc3S(=O)(=O)C[C@H]3CCCC[C@H]32)cc1
InChIKey: ARRDDSDLXYHZRP-SJLPKXTDSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 468.5, ALogP 4.18, HBA 5, HBD 2, PSA 86.71, QED 0.52
Compound (SMILES): Cc1ccccc1-n1cc(CC2(Cc3cn(CCC#N)c4ccccc34)C(=O)OC(C)(C)OC2=O)nn1
InChIKey: GKWJXHPOLLZSFN-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 = 18260 nM (pChEMBL 4.739999771118164)
Descriptors: MW 497.56, ALogP 4.05, HBA 9, HBD 0, PSA 112.03, QED 0.28
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cl)c(C(=O)OCc3cccc4cnccc34)c2)nc1
InChIKey: ZZJAGDRDUAOVCC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced increase in fluorescence preincubated for 30 mins followed by BzATP addition and measured after 15 mins by YO-PRO-1 based inverted fluorescence microscopic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.88, ALogP 4.9, HBA 6, HBD 1, PSA 90.41, QED 0.42
Compound (SMILES): CN(CCCOCCCc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O)C[C@H]1CC[C@H](n2cc(NC(=O)c3cnn4ccc(N5C[C@H](N)CC(F)(F)C5)nc34)c(C(F)F)n2)CC1
InChIKey: VMSBUFTUDPOUJE-XDAZSGLPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Binding affinity to GST-tagged/TEV-fused IRAK4 (1 to 460 residues) (unknown origin) extracted from baculovirus expression system incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 894.98, ALogP 4.62, HBA 15, HBD 3, PSA 191.94, QED 0.07
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](Cc4ccccc4)NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: SCOMZOBAHQZRAU-BNNXERKISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 622.5 nM (pChEMBL 6.210000038146973)
Descriptors: MW 633.75, ALogP 5.64, HBA 7, HBD 3, PSA 136.82, QED 0.13
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2N2CCC(N)CC2)c(Cl)c1Cl.Cl
InChIKey: AAYWWKDCXDRIGJ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 0.253 nM (pChEMBL 9.600000381469727)
Descriptors: MW 451.31, ALogP 3.15, HBA 6, HBD 4, PSA 133.04, QED 0.48
Compound (SMILES): CCCCc1cc(C(=O)Nc2ccccc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: PUAFWFXPLQZEMV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 392.46, ALogP 3.65, HBA 5, HBD 3, PSA 96.25, QED 0.4
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc(F)cc3[N+](=O)[O-])cc2)c2c(N)noc2n1
InChIKey: OCEZEFLFZSFHEX-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.38, ALogP 4.47, HBA 7, HBD 3, PSA 149.21, QED 0.32
Compound (SMILES): O=C(O)C(Cc1ccccc1)(OCc1n[nH]c2cc(-c3cnc4ccc(Cl)cn34)ccc12)C(=O)O
InChIKey: LJUIWNYNXGRNGB-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant CD73 by malachite green phosphate assay
Measurement: IC50 = 11150 nM (pChEMBL 4.949999809265137)
Descriptors: MW 490.9, ALogP 4.2, HBA 6, HBD 3, PSA 129.81, QED 0.28
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(C4CCN(c5cccc6c5CCO6)CC4)n3-2)OCCO1
InChIKey: VNYHZGSFWOZZJJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 478.98, ALogP 4.08, HBA 7, HBD 0, PSA 61.64, QED 0.55
Compound (SMILES): Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3CC3CC3)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: PGVAGPXZFKVJGU-VWLOTQADSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 507.66, ALogP 6.25, HBA 5, HBD 1, PSA 70.87, QED 0.33
Compound (SMILES): COc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1NCCc1c[nH]c2ccccc12
InChIKey: PGSBSJIGVUEMJW-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 378.39, ALogP 1.66, HBA 6, HBD 4, PSA 128.55, QED 0.4
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccn34)nc2N1C[C@H]1CCCCCN1
InChIKey: YYCHTNBYNGXUNO-OAHLLOKOSA-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.45, ALogP 2.65, HBA 6, HBD 1, PSA 71.76, QED 0.76
Compound (SMILES): O=C(Nc1ccc(O)cc1C(=O)O)c1ccc(-c2cccc3ccccc23)o1
InChIKey: USZSTUHUHWYXBN-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 373.36, ALogP 4.76, HBA 4, HBD 3, PSA 99.77, QED 0.45
Compound (SMILES): C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(ccc(F)c2F)OCCOc2ccnc(C(C)C)c2-3)C[C@H]1C
InChIKey: JTSOWYBZLGVCND-MSOLQXFVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12C mutant (unknown origin) assessed as human SOS catalyzed nucleotide exchange measured after 60 mins by TR-FRET based guanine nucleotide exchange assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 620.63, ALogP 4.77, HBA 9, HBD 0, PSA 102.68, QED 0.3
Compound (SMILES): O=C(CN1C(=O)c2cccnc2C1=O)Nc1ccc(F)c(Cl)c1
InChIKey: BIIHFWMUVZSVKA-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 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 333.71, ALogP 2.11, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NC[C@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: VKDCVGCOWHPODZ-NAKRPEOUSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human Arg1 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 317.2
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3cccc([N+](=O)[O-])c3C)cc2)c2c(N)noc2n1
InChIKey: QUTGNEZBCFPQOM-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 = 1963.07 nM (pChEMBL 5.710000038146973)
Descriptors: MW 418.41, ALogP 4.64, HBA 7, HBD 3, PSA 149.21, QED 0.32
Compound (SMILES): C#CCN(C)Cc1ccc(N(CC)C(=O)c2cc(C(C)C)c(O)cc2O)cc1
InChIKey: XOZBASHBSCRKSN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human recombinant HSP90alpha using geldanamycin as substrate incubated for 30 min by fluorescence polarization-based quantification method
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 380.49, ALogP 3.95, HBA 4, HBD 2, PSA 64.01, QED 0.71
Compound (SMILES): CCCCc1nc2c(N)nc3cc(OC)c(OC)cc3c2n1Cc1ccc(CNC(=O)OC(C)(C)C)cc1
InChIKey: FRMKTFSDKZVNAJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells harboring SEAP reporter gene by quanti-blue reagent based analysis
Measurement: EC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 519.65, ALogP 5.6, HBA 8, HBD 2, PSA 113.52, QED 0.3
Compound (SMILES): C#CCN(C)Cc1ccccc1N(CC)C(=O)c1cc(C(C)C)c(O)cc1O
InChIKey: LXANJQWRRZJXMZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human recombinant HSP90alpha using geldanamycin as substrate incubated for 30 min by fluorescence polarization-based quantification method
Measurement: IC50 = 8.17 nM (pChEMBL 8.09000015258789)
Descriptors: MW 380.49, ALogP 3.95, HBA 4, HBD 2, PSA 64.01, QED 0.71
Compound (SMILES): CNc1cccc(-c2cnc3ccccn23)n1
InChIKey: DZKXPKXFEWTRDB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.27, ALogP 2.44, HBA 4, HBD 1, PSA 42.22, QED 0.73
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)c2cc(O)c(O)c(O)c2)cc1
InChIKey: YUDJUBQKHCBULH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells harboring SEAP reporter gene by quanti-blue reagent based analysis
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 511.58, ALogP 4.6, HBA 8, HBD 5, PSA 146.52, QED 0.19
Compound (SMILES): COc1ccc(-c2ccn[nH]2)cc1-n1cc(NS(=O)(=O)c2ccn(C)n2)nn1
InChIKey: IGMNUXGLNSYHGI-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin)
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 400.42, ALogP 1.2, HBA 9, HBD 2, PSA 132.61, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCCC[C@@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(N)=O
InChIKey: GRVIWPUBBIVEFO-XDZBPDSHSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to EphA4-LBD (unknown origin) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd ~ 100 nM (pChEMBL 7)
Descriptors: MW 1394.6
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(-c2cccc(C(=O)N[C@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C(C)(C)C)c2)cn1
InChIKey: GYPGLHPZLLKPID-XMMPIXPASA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 26.52 nM (pChEMBL 7.579999923706055)
Descriptors: MW 589.06, ALogP 7.19, HBA 4, HBD 3, PSA 100.19, QED 0.28
Compound (SMILES): CN1Cc2nc(Nc3cc(C4CC4)c(-c4cccc5c4ncn5C)nc3C(N)=O)ccc2C12CCN(C1COC1)CC2
InChIKey: LISJMXSUTJVYMP-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 564.69, ALogP 3.89, HBA 9, HBD 2, PSA 114.43, QED 0.36
Compound (SMILES): Cc1cc(Oc2cc(C(F)F)n(C)n2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: BTISFHZIJRDQLN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.33, ALogP 3.64, HBA 6, HBD 1, PSA 81.93, QED 0.73
Compound (SMILES): CCCCc1nc2c(N)nc3cc(OC)c(OC)cc3c2n1Cc1ccc(CN)cc1
InChIKey: ZJIVYHAWCCDHRN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells harboring SEAP reporter gene by quanti-blue reagent based analysis
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 419.53, ALogP 4.03, HBA 7, HBD 2, PSA 101.21, QED 0.45
Compound (SMILES): CN1CC(C)(C)[C@H](NC(=O)OCc2ccccc2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@H](C#N)C[C@@H]2C[C@H](NC2=O)C1=O)C3(C)C
InChIKey: SAWPLNWJBIPINF-HBOWXHLSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQSGFRKM-(Edans) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 592.7, ALogP 1.17, HBA 7, HBD 3, PSA 160.94, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)Cc2c(-c3ccc(F)cc3)nc3ccc(C)nn23)cc1
InChIKey: KHERXDHWDFMNKM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 390.42, ALogP 4.03, HBA 5, HBD 1, PSA 68.52, QED 0.56
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H]1C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@H](C#N)C[C@@H]2C[C@H](NC2=O)C(=O)NCC1(C)C)C3(C)C
InChIKey: LNZKUXODRFRIPK-RUFFXQMRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQSGFRKM-(Edans) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based microplate reader assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 606.72, ALogP 0.71, HBA 7, HBD 4, PSA 169.73, QED 0.39
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CCC(Nc5ncc6c(C)cc(=O)n(C7CCCC7)c6n5)CC4)cc3)nc2c1
InChIKey: QQRIHFSBMLPYPP-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length recombinant human CDK6/CyclinD3 co-expressed by baculovirus in Sf9 insect cells using histone H1 as substrate by ADP-glo kinase assay
Measurement: IC50 = 426.75 nM (pChEMBL 6.369999885559082)
Descriptors: MW 635.73, ALogP 4.85, HBA 10, HBD 2, PSA 144.33, QED 0.26
Compound (SMILES): COc1ccc(CCP(=O)(O)C(N)CCC(=O)O)cc1
InChIKey: PXABKUFFXNZQHS-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 301.28, ALogP 1.66, HBA 4, HBD 3, PSA 109.85, QED 0.63
Compound (SMILES): CC(C)N(CC(=O)Nc1cc(Cl)cc(Br)c1)C(=O)c1cccnc1C(=O)O
InChIKey: MGZREXLKVJFVCB-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.71, ALogP 3.69, HBA 4, HBD 2, PSA 99.6, QED 0.69
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CC(=O)NCC(=O)NCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c4)nc3c2)c1
InChIKey: LAPUPWVOQFRIDI-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 = 0.441 nM (pChEMBL 9.359999656677246)
Descriptors: MW 845.92, ALogP 2.39, HBA 15, HBD 5, PSA 231.11, QED 0.06
Compound (SMILES): C/C(=N\NC(N)=S)c1cc2cc(Br)ccc2oc1=O
InChIKey: ZHVKHBXLJAHMBY-GIDUJCDVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi CRZ using Z-Phe-Arg-aminomethylcoumarin as substrate preincubated for 10 mins followed by substrate addition by fluorimetry
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 340.2, ALogP 2.11, HBA 4, HBD 2, PSA 80.62, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Cc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1
InChIKey: AYTSFISKEVJJGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 531.54, ALogP 1.77, HBA 9, HBD 2, PSA 122.63, QED 0.47
Compound (SMILES): CCc1nc2ccc(CN3CCN(c4ccc(F)nc4C)CC3)cc2[nH]c1=O
InChIKey: QGAYHVMQKYTZND-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PARP1 by fluorescence anisotropy assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 381.45, ALogP 2.65, HBA 5, HBD 1, PSA 65.12, QED 0.7
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C#N)cc3)CC2)ncc1CO
InChIKey: GOTSMNAMKJKTJJ-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 544.66, ALogP 5.86, HBA 8, HBD 2, PSA 118.09, QED 0.28
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCC3OCCO3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: WTBLPBCQGYEGFF-PSWAGMNNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 732.91, ALogP 7.85, HBA 10, HBD 0, PSA 131.5, QED 0.19
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2CNCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1
InChIKey: JHFCZULVVJWKTJ-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 = 197.4 nM (pChEMBL 6.710000038146973)
Descriptors: MW 861.33, ALogP 6.21, HBA 12, HBD 3, PSA 181.21, QED 0.06
Compound (SMILES): CO[C@H]1CCN(CCN2Cc3nc(Nc4ccc(-c5cnc6cc(F)ccn56)c5c4C(=O)NC5)ccc3C23CCOCC3)C1
InChIKey: DHOMGLIPIRZFJS-QFIPXVFZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK tagged human HPK1 (1 to 346 residues) expressed in Sf21 cells preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 2.41 nM (pChEMBL 8.619999885559082)
Descriptors: MW 597.7, ALogP 4.06, HBA 9, HBD 2, PSA 96.26, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2nc(C#Cc3c(F)cc4[nH]c(C)nc4c3F)c(C(N)=O)c2NCCOC)c1
InChIKey: ZUGFJTMXSGQNDD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal 6-his tagged human wild type FGFR1 (458 to 765 residues) expressed in Escherichia coli BL21 cells using Tyr 04 peptide as substrate incubated for 1 hr by FRET based Z-lyte assay
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 533.54, ALogP 3.08, HBA 7, HBD 4, PSA 139.95, QED 0.15
Compound (SMILES): CCOC(CCCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C)OCC
InChIKey: ZUUGLHCUZVZMDV-MKPDMIMOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 777.01, ALogP 9.26, HBA 10, HBD 0, PSA 131.5, QED 0.08
Compound (SMILES): CC1CCN(Cc2ccc(-c3cnc(N)c(C(=O)Nc4cc(O)cc(O)c4)n3)cc2)CC1
InChIKey: JPESFWHRVFODAL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 433.51, ALogP 3.62, HBA 7, HBD 4, PSA 124.6, QED 0.48
Compound (SMILES): Cc1cc(Cc2ccc(NC(=O)Nc3ccc(C(C)C)cc3)cc2)c2c(N)noc2n1
InChIKey: OYGWNCOYHHUYOX-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 = 3468.61 nM (pChEMBL 5.460000038146973)
Descriptors: MW 415.5, ALogP 5.47, HBA 5, HBD 3, PSA 106.07, QED 0.4
Compound (SMILES): C[C@H]1OCC2(CCN(c3cnc(Sc4ccnc(NC(=O)CCCCCCNC(=O)c5cccnc5)c4Cl)c(N)n3)CC2)[C@H]1N
InChIKey: KRVGFRAGRISINS-IBVKSMDESA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate pre-incubated for 15 mins followed by substrate addition and measured for 30 mins by fluorescence based analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 654.24, ALogP 4.31, HBA 11, HBD 4, PSA 174.27, QED 0.21
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: FVJFATSNWFWEGK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR LBD (unknown origin) using biotinylated SRC1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 454.31, ALogP 6.9, HBA 4, HBD 1, PSA 72.56, QED 0.34
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H]1C[C@H](c2ccccc2)CN1C(=O)CCl)C1N=c2ccccc2=N1
InChIKey: LYBLCFIGFWKJPS-VLCRHTCISA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Inhibition of S100A4 (unknown origin) in presence of GSH by HTRF analysis
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 452.99, ALogP 2.42, HBA 4, HBD 1, PSA 74.13, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3ccc(NC(=O)NC[C@@H]4CCCO4)cc3CN1CC2
InChIKey: XVKIQVMJOPJVHK-AIBWNMTMSA-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 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 437.54, ALogP 3.66, HBA 5, HBD 2, PSA 72.06, QED 0.75
Compound (SMILES): N#Cc1ccc(Cn2c3ccc(Cl)cc3c3cc(C(=O)NCc4ccc(F)cn4)ncc32)cc1
InChIKey: SFRDXEGAZKCQON-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 469.91, ALogP 5.23, HBA 5, HBD 1, PSA 83.6, QED 0.38
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CN(CCN3CC[C@@H](F)C3)C43CCOCC3)c21
InChIKey: PSNYJZTVFOENQC-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK tagged human HPK1 (1 to 346 residues) expressed in Sf21 cells preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 585.66, ALogP 4.39, HBA 8, HBD 2, PSA 87.03, QED 0.35
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCCCl)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: LDMIXUCXOZEHAQ-SZPZYZBQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 709.32, ALogP 8.71, HBA 8, HBD 0, PSA 113.04, QED 0.11
Compound (SMILES): Cc1ccc(-n2ccc(=O)c(O)c2)cc1C
InChIKey: AJROUPKMANGNIN-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of Wistar rat liver S-COMT using adrenaline as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by HPLC-ED method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 215.25, ALogP 2.16, HBA 3, HBD 1, PSA 42.23, QED 0.79
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCOCC(=O)NCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c4)nc3c2)c1
InChIKey: ULFFLBMAHPHLTG-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 = 1.907 nM (pChEMBL 8.720000267028809)
Descriptors: MW 832.92, ALogP 3.29, HBA 15, HBD 4, PSA 211.24, QED 0.07
Compound (SMILES): CCC1(CC)C(=O)N(c2ccc(CN3CCN(c4ccc(OC)cc4)CC3)cc2)C1=O
InChIKey: JEWGLVCNRBZEBW-UHFFFAOYSA-N
Target: Presenilin-associated rhomboid-like protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H300
Assay: Inhibition of PARL (unknown origin) using Ac-RRRAVFKLA-aminomethyl coumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by plate reader assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 421.54, ALogP 3.7, HBA 5, HBD 0, PSA 53.09, QED 0.5
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCCC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: FPUGCKCJMKALKK-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 483.58, ALogP 4.1, HBA 8, HBD 2, PSA 111.19, QED 0.44
Compound (SMILES): Cc1cc(Oc2cc(C)n(C)n2)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: QRPMBAACFVNHJI-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 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 343.41, ALogP 3.24, HBA 7, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(-c2cccc3ccccc23)o1
InChIKey: RLKCGGYEOUIBNW-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 436.26, ALogP 5.81, HBA 3, HBD 2, PSA 79.54, QED 0.42
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CN4CCC[C@@H](N)C4)n3C)c2-c2ccc(C#N)cc2)cc1
InChIKey: GBPUTRHKHKQYSP-HSZRJFAPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 445.5 nM (pChEMBL 6.349999904632568)
Descriptors: MW 435.58, ALogP 5.01, HBA 5, HBD 1, PSA 70.87, QED 0.49
Compound (SMILES): Fc1ccc(CNC(=S)Nc2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)cc1
InChIKey: GKALVGFQNOOCHK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 476.63, ALogP 6.71, HBA 5, HBD 2, PSA 49.84, QED 0.28
Compound (SMILES): CCCc1nc(CC)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: CNMDDMWQBWNQBS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 557.67, ALogP 7.48, HBA 6, HBD 2, PSA 93.28, QED 0.21
Compound (SMILES): O=C(C/C(=C/c1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C/C(=C\c1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: TZPYVXIPRUHANZ-NSEDHWADSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of TRAP1 (unknown origin) assessed as inhibition of 8-[methyl-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.1(5,9).0(2,17).0(4,15).0(23,27.)0(13,28)]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]octyl-triphenyl-phosphonium binding incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 812.97, ALogP 11.49, HBA 1, HBD 0, PSA 17.07, QED 0.09
Compound (SMILES): O=C(/C=C/c1c(Cl)c(O)c(O)c(O)c1Cl)c1ccc(O)cc1
InChIKey: OFCKNNJCHDWLSZ-AATRIKPKSA-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 = 191.5 nM (pChEMBL 6.71999979019165)
Descriptors: MW 341.15, ALogP 3.71, HBA 5, HBD 4, PSA 97.99, QED 0.39
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1cccc(COc2ccc(-c3cccc(C(=O)O)c3)cc2)c1
InChIKey: UHDMUVXJLUMKEW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR LBD (unknown origin) using biotinylated SRC1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 588.49, ALogP 9.29, HBA 5, HBD 1, PSA 81.79, QED 0.18
Compound (SMILES): COc1ncc2cc(C)cc(-c3nc4ccccc4s3)c2n1
InChIKey: BBXCUNVJQMYDIK-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 = 563 nM (pChEMBL 6.25)
Descriptors: MW 307.38, ALogP 4.22, HBA 5, HBD 0, PSA 47.9, QED 0.56
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(N4CCN(c5cccc6c5OCC6)CC4)n3-2)OCCO1
InChIKey: JXPQCMGVIQVMKK-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 479.97, ALogP 3.02, HBA 8, HBD 0, PSA 64.88, QED 0.56
Compound (SMILES): CN1CCN(CCN2Cc3nc(Nc4ccc(-c5cnc6cc(F)ccn56)c5c4C(=O)NC5)ccc3C23CCOCC3)CC1
InChIKey: QRUGEUVYTIYGTP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK tagged human HPK1 (1 to 346 residues) expressed in Sf21 cells preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 4.41 nM (pChEMBL 8.359999656677246)
Descriptors: MW 596.71, ALogP 3.59, HBA 9, HBD 2, PSA 90.27, QED 0.35
Compound (SMILES): COc1c(C)c(O)c(C=O)c(O)c1C(=O)/C=C/c1ccccc1
InChIKey: XPCOCMPXAJYAJE-CMDGGOBGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B (1 to 322 residues) extracted from Escherichia coli using p-nitrophenyl phosphate as substrate incubated for 30 mins by absorbance based analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 312.32, ALogP 3.12, HBA 5, HBD 2, PSA 83.83, QED 0.5
Compound (SMILES): CN1C(=O)C(C(=O)Nc2cn(Cc3ccccc3)cn2)CCc2ccc(C#CC(C)(C)O)cc21
InChIKey: YTHNZIBVIZRJEX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 by ADP-Glo kinase assay
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 456.55, ALogP 3.22, HBA 5, HBD 2, PSA 87.46, QED 0.47
Compound (SMILES): O=C(Oc1cccc2ccccc12)c1ccc(COc2ccccc2/C=C2/CC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIKey: GRUCGZRYWUNZPE-DIBXZPPDSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using FS-3 as substrate preincubated with compound for 10 mins followed by substrate addition measured for 30 mins by fluorometric kinetic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.03, ALogP 7.64, HBA 5, HBD 0, PSA 72.91, QED 0.09
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2N2CCNCC2)c(Cl)c1Cl.Cl
InChIKey: IWAHAXOUBZATPA-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 6.07 nM (pChEMBL 8.220000267028809)
Descriptors: MW 437.29, ALogP 2.64, HBA 6, HBD 4, PSA 119.05, QED 0.5
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N6CCN(CC(F)(F)F)CC6)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: RULCRRAYNMDYMV-QMTRIVCPSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using histone H4/SAM as substrate incubated for 150 mins by AlphaLISA assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 634.5, ALogP 3.92, HBA 9, HBD 3, PSA 116.56, QED 0.29
Compound (SMILES): COc1cc(Cn2c3ccc(Cl)cc3c3cc(C(=O)NCc4ccncn4)ncc32)cc(OC)c1
InChIKey: WUQWHALYCNMQRC-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 487.95, ALogP 4.63, HBA 7, HBD 1, PSA 91.16, QED 0.36
Compound (SMILES): CCn1cc(C)c2c(Cc3ccc(C(F)(F)F)nc3)n(C)nc2c1=O
InChIKey: YCELBYWWMDVEHU-UHFFFAOYSA-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 350.34, ALogP 3.07, HBA 5, HBD 0, PSA 52.71, QED 0.73
Compound (SMILES): O=C(Cn1c(=O)oc2ccc(Br)cc21)NC1(C(=O)O)CCCCC1
InChIKey: DYOWBGDPXOEUFV-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) assessed as cleavage of YTAFTIPSI
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 397.23, ALogP 2.26, HBA 5, HBD 2, PSA 101.54, QED 0.82
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)Nc2ccc3c(c2)CCN2Cc4cc(OC)c(OC)cc4CC32)CC1
InChIKey: OWRMERXYFXZMCV-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 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 506.65, ALogP 4.13, HBA 5, HBD 2, PSA 83.14, QED 0.62
Compound (SMILES): C=C(C)[C@H]1CCC(C(=O)O)=C[C@@H]1c1c(O)cc(C(C)(C)CCCCCC)cc1O
InChIKey: LDMILSDGSQMZOB-UXHICEINSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 400.56, ALogP 6.43, HBA 3, HBD 3, PSA 77.76, QED 0.33
Compound (SMILES): Cc1cc2c(C(N)=O)c(N)n(-c3c(C)c(O)cc(F)c3C)c2nc1C
InChIKey: FIVLCYBNLIEKEB-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 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 342.37, ALogP 2.78, HBA 5, HBD 3, PSA 107.16, QED 0.67
Compound (SMILES): O=C(NCC1CCN(c2cnc(-c3ccc(-c4ccccc4)cc3)c(-c3ccccc3)n2)CC1)c1ccccc1
InChIKey: UBTLTAHFZVXPBY-UHFFFAOYSA-N
Target: S-phase kinase-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13309
Assay: Inhibition of SKP2 (unknown origin)
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 524.67, ALogP 7.12, HBA 4, HBD 1, PSA 58.12, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(Cn2c3ccc(Br)cc3c3cc(C(=O)NCc4ccccn4)ncc32)cc1
InChIKey: YBAUPQCMXGENKX-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 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 527.47, ALogP 6.62, HBA 4, HBD 1, PSA 59.81, QED 0.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC(C)(C)[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: BTYHHHKMVYAHBQ-HRQVEJTHSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current at -80 mV holding potential incubated for 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1641.91
Compound (SMILES): FC1(F)CNCC1Nc1cccc(-c2cnc3ccccn23)n1
InChIKey: FFXLTQWWGMSXMP-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 1116 nM (pChEMBL 5.949999809265137)
Descriptors: MW 315.33, ALogP 2.42, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): O=C(CO)NCCc1ccc(O)c(O)c1
InChIKey: HWZLQQHATHNXJP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 211.22, ALogP -0.25, HBA 4, HBD 4, PSA 89.79, QED 0.52
Compound (SMILES): c1ccc(-c2oc3ncn4nc(NC5CCCCC5)nc4c3c2-c2ccccc2)cc1
InChIKey: FKTOWEZSRVETFW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 96.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 409.49, ALogP 5.95, HBA 6, HBD 1, PSA 68.25, QED 0.4
Compound (SMILES): Cc1ccc2[nH]cc(CCNC(=O)Oc3cccc(C(C)N(C)C)c3)c2c1
InChIKey: BTMINCBPYFAEBH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 73.28 nM (pChEMBL 7.130000114440918)
Descriptors: MW 365.48, ALogP 4.43, HBA 3, HBD 2, PSA 57.36, QED 0.68
Compound (SMILES): Cc1nn2c(NCCOCCO)cc(C(C)C)nc2c1-c1ccccc1
InChIKey: QSWWHHLZQJWOGV-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 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 354.45, ALogP 3.25, HBA 6, HBD 2, PSA 71.68, QED 0.61
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)NCCN4CCN(c5ncc6c(C)cc(=O)n(C7CCCC7)c6n5)CC4)cc3)nc2c1
InChIKey: ZQXSBRMPRUUMPJ-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length recombinant human CDK6/CyclinD3 co-expressed by baculovirus in Sf9 insect cells using histone H1 as substrate by ADP-glo kinase assay
Measurement: IC50 = 635.21 nM (pChEMBL 6.199999809265137)
Descriptors: MW 664.77, ALogP 3.69, HBA 11, HBD 2, PSA 147.57, QED 0.24
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)Nc1ccc2c(c1)CN1CCc3cc4c(cc3C1C2)OCO4
InChIKey: SOZOCXILRPZNDT-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 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 511.5, ALogP 5.29, HBA 5, HBD 2, PSA 72.06, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC(=O)NCCCCC(=O)NO)CC4)cc3)n2)cc1
InChIKey: MMIHZWXOIMGVNO-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 596.71, ALogP 2.17, HBA 10, HBD 5, PSA 168.89, QED 0.11
Compound (SMILES): CS(=O)(=O)Nc1cc(-c2ccc(C(=O)N[C@@H](CO)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: CDEWAFZITHRKGB-IBGZPJMESA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 556.95, ALogP 3.52, HBA 6, HBD 4, PSA 137.49, QED 0.33
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](O)Cc1ccccc1
InChIKey: SIDNMKAFAQHOFS-MEMICBDASA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human Gal-fused LXRalpha expressed in HEK293 cells assessed as reduction in 22(R)-hydroxycholesterol induced activation incubated for 24 hrs by luciferase dual reporter assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 422.65, ALogP 6.17, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): C#CCN(C)Cc1cccc2c1ccn2C(=O)c1cc(C(C)C)c(O)cc1O
InChIKey: LBOVXTOQLVCEDA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human recombinant HSP90alpha using geldanamycin as substrate incubated for 30 min by fluorescence polarization-based quantification method
Measurement: IC50 = 9.74 nM (pChEMBL 8.010000228881836)
Descriptors: MW 376.46, ALogP 3.93, HBA 5, HBD 2, PSA 65.7, QED 0.66