lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN5CCC4CC5)c3)ncc2C)s1
InChIKey: RSTOVEUALSXORR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of recombinant human full length CDK7/Cyclin H using peptide as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 435.6, ALogP 4.29, HBA 8, HBD 2, PSA 69.21, QED 0.62
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1Cc1cccc(Cl)c1
InChIKey: MTKDHLHKUOHZHT-POAQFYNOSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured immediately by immunofluorescence assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 537.06, ALogP 3.09, HBA 9, HBD 3, PSA 144.5, QED 0.35
Compound (SMILES): C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C
InChIKey: CPLMQGZTVCTOBK-SXQCNTSWSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of human recombinant CDK12/CyclinK assessed as reduction in substrate phosphorylation using His-c-Myc as substrate preincubated with enzyme for 5 mins followed by substrate addition for 15 mins in presence of [gamma 32P-ATP] by radioactive kinase assay
Measurement: IC50 = 142.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 501.03, ALogP 6.18, HBA 5, HBD 3, PSA 85.94, QED 0.28
Compound (SMILES): Nc1ncnc2c1c(-n1cccn1)cn2[C@@H]1O[C@H](COc2ccc3ccc(N4CCC4)nc3c2)[C@@H](O)[C@@H]1F
InChIKey: WNEFJCINASUYMQ-XQZLXVFMSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3/METTL14 (unknown origin) using biotinylated RNA (UCUGGACUAAA-biotin) and 3H-SAM as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by scintillation counter analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 516.54, ALogP 2.63, HBA 11, HBD 2, PSA 129.37, QED 0.35
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3OCCc4ccc(Cl)cc43)cs2)C[C@@H]1O
InChIKey: IMAHPWNULQNTBO-ANXSEOOKSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured immediately by immunofluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 565.07, ALogP 2.86, HBA 10, HBD 3, PSA 153.73, QED 0.35
Compound (SMILES): CN(C)c1nccn2c(-c3cnn(C)c3)c(-c3ccc(F)cc3)nc12
InChIKey: KASWNWVAOVGTLI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/CyclinT expressed in baculovirus infected Sf9 cells using YSPTSPSYSPTSPSYSPTSPSKKK as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.37, ALogP 3, HBA 6, HBD 0, PSA 51.25, QED 0.58
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: GVUHDEMSKMOPHW-WKOQKXSESA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of human recombinant CDK12/CyclinK assessed as reduction in substrate phosphorylation using His-c-Myc as substrate preincubated with enzyme for 5 mins followed by substrate addition for 15 mins in presence of [gamma 32P-ATP] by radioactive kinase assay
Measurement: IC50 = 68.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 544.06, ALogP 4.66, HBA 6, HBD 3, PSA 106.25, QED 0.28
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4c[nH]c5cccnc45)n3)cc2)CC1
InChIKey: PTEAZMJTOCQRPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using histone 1 protein substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 413.49, ALogP 3.43, HBA 6, HBD 2, PSA 90.04, QED 0.53
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: GUBZKNSUJVFLNU-SKAFCOJJSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 1772.1
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: GUBZKNSUJVFLNU-SKAFCOJJSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 1772.1
Compound (SMILES): CC1=NN(c2ccc(C)c(Cl)c2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: YOLWIZWKHROFPY-UNOMPAQXSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 using fluorogenic Benzyl-Lys(Succinyl)-AMC as substrate incubated for 2 hrs measured by fluoroscence based microplate reader method
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 420.85, ALogP 5.41, HBA 4, HBD 1, PSA 83.11, QED 0.57
Compound (SMILES): CC1(C)CC1(C(=O)Nc1ccn(-c2ccccc2)n1)c1ccccc1
InChIKey: UNMRNGCCQURBSY-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 331.42, ALogP 4.18, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: KNGOEQIXHJVLJI-YYQNIRDASA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1444.79
Compound (SMILES): NC(=O)CCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: XXYOQWIOCINOPD-ACZCQCEDSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 990.26, ALogP 6.58, HBA 7, HBD 5, PSA 200.11, QED 0.05
Compound (SMILES): CCCCC(=O)Nc1ccc(C)c(C(=O)N[C@H](C)c2cccc3ccccc23)c1
InChIKey: WAXSCGPKPFZCKX-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease nsp3 expressed in Escherichia coli BL21 (DE3) using LKGG-AMC probe as substrate by fluorescence based biochemical assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.51, ALogP 5.77, HBA 2, HBD 2, PSA 58.2, QED 0.54
Compound (SMILES): CCC(C)Oc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1-c1ccc(OC)cc1
InChIKey: PXDBJMRNDREOPE-JXAWBTAJSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal SUMO-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate by DCIP based microplate reader analysis
Measurement: IC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 398.43, ALogP 4.97, HBA 5, HBD 2, PSA 91.58, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(Oc3ccc(N)nc3)c2)cc1Cl
InChIKey: PTUKOUSWGVIAHB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 117.5 nM (pChEMBL 6.929999828338623)
Descriptors: MW 368.82, ALogP 5.06, HBA 4, HBD 3, PSA 89.27, QED 0.6
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4ncccc4c3)cc2)n(-c2ccc3ncccc3c2)n1
InChIKey: MCPVQJIWQOAKGR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of NanoLuc-tagged ABL1 wild type (unknown origin) expressed in HEK293 cells by NanoBRET TE assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 528.62, ALogP 7.7, HBA 6, HBD 2, PSA 93.96, QED 0.24
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3cccc(C(F)(F)F)c3)sc3c2CCOC3)cc1
InChIKey: ODYUZGSOPMSMBL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 475.49, ALogP 5.06, HBA 4, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): Cn1cc(-c2cnc(Nc3ccc(-c4ccsc4)cn3)nc2Nc2cccc(C(F)(F)F)c2)cn1
InChIKey: RWHYKFUMXGXUGY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 247.6 nM (pChEMBL 6.610000133514404)
Descriptors: MW 493.52, ALogP 6.51, HBA 8, HBD 2, PSA 80.55, QED 0.28
Compound (SMILES): COc1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(C)C
InChIKey: MPQCSQZCQOLVGE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotate substrate incubated for 30 mins by DCIP dye based microplate reader analysis
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 351.4, ALogP 4.64, HBA 4, HBD 1, PSA 68.65, QED 0.7
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3[nH]c(C45CCCC(CCC4)C5)nc23)cc1Cl
InChIKey: GUSBPBSSXUJDMH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-LSD from human sigma1 receptor expressed in human HEK293T cell membrane incubated for 90 mins by radioligand binding assay
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 451.4, ALogP 7.77, HBA 3, HBD 2, PSA 53.6, QED 0.33
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CC(F)(F)CC[C@H]2c2nn(CC(F)(F)F)cc2-c2ccc(-c3ncco3)cc2)CC1
InChIKey: GSSYIXQTVWQIAR-QZTJIDSGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized-rabbit Cathepsin K
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 519.47, ALogP 5.46, HBA 6, HBD 1, PSA 96.74, QED 0.44
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(S(N)(=O)=O)cc2)ccc1O
InChIKey: SRWLNTADTJCVRS-RQZCQDPDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 349.37, ALogP 0.81, HBA 6, HBD 3, PSA 131.08, QED 0.54
Compound (SMILES): CC1(C)Oc2c(nc3c4c2C(=O)CC[C@]4(C)[C@@]2(C)c4[nH]c5ccccc5c4C[C@@H]2C3)[C@H]1O
InChIKey: NDZADURMHLAAAV-KWJMJWPUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B expressed in Escherichia coli using p-nitrophenyl phosphate as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by absorbance based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 428.53, ALogP 4.69, HBA 4, HBD 2, PSA 75.21, QED 0.54
Compound (SMILES): CC(=O)OCC1Cc2c(-c3cc(C#N)ccn3)cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c21
InChIKey: YPPZBLRXINJDNR-UHFFFAOYSA-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-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 10260 nM (pChEMBL 4.989999771118164)
Descriptors: MW 525.4, ALogP 6.63, HBA 5, HBD 1, PSA 83.21, QED 0.3
Compound (SMILES): C=CC[C@H]1CCN2CC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=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(N)=O)NC(=O)[C@H](CCCCC)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]12
InChIKey: PPBSSHIKVSNTGE-VSUBAPHHSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 2078.55
Compound (SMILES): O=C(c1ccccn1)N1CCCC12CCN(C1CCCCC1)C2=O
InChIKey: ANXPTSHHROANKR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 327.43, ALogP 2.62, HBA 3, HBD 0, PSA 53.51, QED 0.84
Compound (SMILES): COc1ccc(-c2nc3cc(N4CCN(C5CCCC5)CC4)ccn3c2NCc2ccccc2)c(OC)c1
InChIKey: XHHNBDYVBHBLEW-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 511.67, ALogP 5.7, HBA 7, HBD 1, PSA 54.27, QED 0.33
Compound (SMILES): Cc1cc(F)cc(-c2cncc(-c3nc4c(F)cc(F)cc4[nH]3)c2N2CC[C@H](N)C2)c1
InChIKey: PEKSFTWITUWNKO-INIZCTEOSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 423.44, ALogP 4.56, HBA 4, HBD 2, PSA 70.83, QED 0.51
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCCCC(=O)NO)c4)nc3c2)c1
InChIKey: WWGLOQFMJUZFTJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 575.71, ALogP 5.1, HBA 10, HBD 3, PSA 126.66, QED 0.09
Compound (SMILES): CNc1nc(C(=O)/C=C/c2ccc(OC)cc2)c(C)s1
InChIKey: UFLGJZHPDAVXQK-RMKNXTFCSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in human A549 cells
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 288.37, ALogP 3.4, HBA 5, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(NCc4ccccc4F)ncnc32)C[C@@H]1O
InChIKey: SWSOEEHHAJZBIR-SCRDCRAPSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 6.11 nM (pChEMBL 8.210000038146973)
Descriptors: MW 437.46, ALogP 0.5, HBA 10, HBD 3, PSA 158.14, QED 0.48
Compound (SMILES): O=C(OCc1ccccc1)N1CCCCC1c1cccc(N2CCN(C3CCCC3)CC2)c1
InChIKey: XKWSAMLCSOYOCS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 447.62, ALogP 5.62, HBA 4, HBD 0, PSA 36.02, QED 0.6
Compound (SMILES): O=C1Nc2cc(Cl)ccc2/C1=N\NC(=O)c1c(O)cccc1Cl
InChIKey: AHZRGBLQSVPQDG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human FAAH incubated for 5 mins followed by substrate addition by cayman fluorescence based multimode microplate reader assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 350.16, ALogP 2.79, HBA 4, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3ccccn3)c[nH]1)C(=O)N2
InChIKey: SOPYUSFFCJNZJC-DHDCSXOGSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 345.36, ALogP 3.06, HBA 3, HBD 4, PSA 112.9, QED 0.55
Compound (SMILES): CC(C)(C)N1C[C@@H](C(=O)Nc2nccn2Cc2ccc(C(F)(F)F)cc2N2CCC(C(=O)O)CC2)[C@H](c2ccc(F)cc2F)C1
InChIKey: TZBKWZZGSYEBEF-LOSJGSFVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R assessed as increase in alpha-MSH induced cAMP level
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 633.66, ALogP 5.98, HBA 6, HBD 2, PSA 90.7, QED 0.31
Compound (SMILES): CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)cc1
InChIKey: UJKFAWYLLUUCPQ-FKDDUOCFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.59, ALogP 4.3, HBA 7, HBD 2, PSA 106.03, QED 0.4
Compound (SMILES): O=c1n(Cc2ccc(CN3CCN(c4ccc(Cl)cc4)CC3)cc2)nc2ccccn12
InChIKey: FEBUIPJWEZWCKO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human full length D2L receptor expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 433.94, ALogP 3.52, HBA 6, HBD 0, PSA 45.78, QED 0.48
Compound (SMILES): Cc1ccc(O)c(C2NCCc3c2[nH]c2ccc(F)cc32)c1.Cl
InChIKey: PBIUFAJESDMWSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 296.35, ALogP 3.56, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCC[C@H]1[C@@H](O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCC(=O)Nc1cccc(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCC1CC1
InChIKey: BEHVMMQDNQHWED-IKIDTFQCSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Binding affinity to human N-terminal TEV cleavable 6His tagged p47phox (151-285 residues) assessed as dissociation rate constant by Surface plasmon resonance assay
Measurement: Kd = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 853.89, ALogP 4.8, HBA 7, HBD 7, PSA 210.05, QED 0.06
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)N[C@@H](CCCCN(C)[C@@H]2C[C@H]2c2ccccc2)C(=O)NC2(C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)CCCCC2)CCCCC1
InChIKey: VSMBVOXVYRKHBG-KMARCDCTSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KMD1A using H3K4Me2 peptide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1398.72
Compound (SMILES): OCc1cn(-c2ccc(C(F)(F)F)c(Cl)c2)nn1
InChIKey: RMNGWKCEPYOOFD-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 277.63, ALogP 2.43, HBA 4, HBD 1, PSA 50.94, QED 0.92
Compound (SMILES): O=C(O)Cc1cn(-c2ccccc2-c2nc(-c3ccc4ccccc4c3)c(-c3ccccc3)s2)nn1
InChIKey: NIRQYEZIEMPGCU-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin) incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 488.57, ALogP 6.51, HBA 6, HBD 1, PSA 80.9, QED 0.29
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)CCCC(=O)NO)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: XPHJETVEXXFHTH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 628.73, ALogP 3.24, HBA 9, HBD 4, PSA 165.55, QED 0.15
Compound (SMILES): O=C(O)c1ccc2c(c1)CCCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)=C2c1ccc(C=C2CN(CCCF)C2)cc1
InChIKey: NYCOIGHLLKSAJP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha receptor degradation in human MCF7 cells incubated for 4 hrs by in-cell Western assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 603.58, ALogP 8.78, HBA 2, HBD 1, PSA 40.54, QED 0.27
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc31)NC(C(F)F)CCO2
InChIKey: YQDCNZJTMIVISO-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human N-terminal thioredoxin 6-His tagged BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 431.83, ALogP 4.03, HBA 7, HBD 2, PSA 91.97, QED 0.61
Compound (SMILES): C[C@@H]1O[C@H](NC(=O)c2ccc3ccccc3c2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: DBZQPHHSGKVETC-UCLIPSOQSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 incubated for 24 hrs by fluorescence polarization based competitive binding analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 317.34, ALogP 0.4, HBA 5, HBD 4, PSA 99.02, QED 0.64
Compound (SMILES): Nc1nc(C(=O)NCCc2cccnc2)cn2c1nc1ccccc12
InChIKey: KYBUZZJOISNZDJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AAR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]ZM241385 addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 332.37, ALogP 1.83, HBA 6, HBD 2, PSA 98.2, QED 0.59
Compound (SMILES): COc1ccnc(CN2CCc3c(cc(Cn4ccnc4C)cc3-c3cn(C)nc3C(F)(F)F)C2=O)c1
InChIKey: YGNFBQUKKVHYGI-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 510.52, ALogP 4.26, HBA 7, HBD 0, PSA 78.07, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)NC2=O
InChIKey: PSMRBBKXSFUJFX-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 1 hr by TR-FRET assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 497.47, ALogP 4.96, HBA 5, HBD 2, PSA 89.55, QED 0.53
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@H](NS(N)(=O)=O)C1CC(CCCCCCCCCC(=O)O)=C2c1ccccc1
InChIKey: SLIDCWKPFMEUQP-UHOGFZFASA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Binding affinity to N-terminal 6-His tagged human LRH-1 LBD (299 to 541 residues) expressed in Escherichia coli BL21-(DE3) assessed as inhibition constant using 6N-FAM as substrate by fluorescence polarization competition assay
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 550.77, ALogP 6.71, HBA 3, HBD 3, PSA 109.49, QED 0.21
Compound (SMILES): CC(=O)NCc1ccc(-c2c3ncn(CC4(O)CCN(Cc5ccc(-c6ccco6)cc5Cl)CC4)c(=O)c3nn2C)cc1
InChIKey: VWTARQGLOSORDJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 601.11, ALogP 4.37, HBA 9, HBD 2, PSA 118.42, QED 0.27
Compound (SMILES): O=C(Nc1ccc(F)nc1)c1cc2cccnc2n(CCCCF)c1=O
InChIKey: SACLVIUYXBMTEX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from recombinant human CB1 receptor expressed in CHO cells membrane incubated for 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.35, ALogP 2.93, HBA 5, HBD 1, PSA 76.88, QED 0.54
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: CSGDKMXBAQRYNT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 440.59, ALogP 4.52, HBA 4, HBD 1, PSA 44.27, QED 0.41
Compound (SMILES): CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)CC1
InChIKey: JXABLFYTPFRHJI-NDEPHWFRSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to N-terminal MRGS(His)6GSDDDDK-tagged Matriptase (unknown origin) expressed in Escherichia coli assessed as inhibition constant using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 673.67, ALogP 4.92, HBA 5, HBD 5, PSA 157.48, QED 0.16
Compound (SMILES): c1cc2c(cn1)Oc1ccc3cc1N2CCCCCNCCOCCO3
InChIKey: NHFAGYDSLOTWQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim-1 (unknown origin) measured by ADP-Glo kinase assay
Measurement: IC50 = 139.6 nM (pChEMBL 6.860000133514404)
Descriptors: MW 355.44, ALogP 3.49, HBA 6, HBD 1, PSA 55.85, QED 0.78
Compound (SMILES): N[C@@H](CCc1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O
InChIKey: HOBORVHHDCBXLX-ZETCQYMHSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Binding affinity to GluA2 receptor (unknown origin)
Measurement: Ki = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 263.25, ALogP -0.44, HBA 4, HBD 4, PSA 129.04, QED 0.56
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(=O)n(CCc3ccc4ncc(-c5cnn(C6CCNCC6)c5)cc4c3)n2)cc1C(F)(F)F
InChIKey: PGYVYYYFZQHUPY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 601.63, ALogP 4.87, HBA 8, HBD 2, PSA 106.73, QED 0.28
Compound (SMILES): COC(=O)N1CCC2(CC1)C[C@H](Nc1ncnc3c1nnn3[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1)c1ccccc12
InChIKey: FRCOPIZAOPFHPW-JSJNYSNDSA-N
Target: NEDD8-activating enzyme E1 regulatory subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 572.65, ALogP 1.41, HBA 12, HBD 3, PSA 187.68, QED 0.39
Compound (SMILES): CC(F)(F)c1cc(Cl)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(N[C@@H]2CCN(CCCF)C2)cc1
InChIKey: YBKLKTQHVBJKFN-HXUWFJFHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 585.1, ALogP 8.85, HBA 5, HBD 2, PSA 53.18, QED 0.18
Compound (SMILES): CC(C)CNCC(=O)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: UIKHUUXDVIJVNZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 526.52, ALogP 5.62, HBA 8, HBD 3, PSA 114.2, QED 0.24
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4cccnc4)ccc3C2=O)c1
InChIKey: DYJOEFLXEJAUQR-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 360.41, ALogP 3.79, HBA 4, HBD 0, PSA 51.66, QED 0.71
Compound (SMILES): CC(C)Oc1ccc(-c2cn(-c3ccc(CN4CC(C(=O)[O-])C4)cc3)nn2)cc1Cl.[Na+]
InChIKey: YBVMFLNCQAPZFA-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 426.9, ALogP 3.89, HBA 6, HBD 1, PSA 80.48, QED 0.62
Compound (SMILES): CN(C)C(=O)/C=C/c1ccc2noc(-c3ccccc3)c2c1
InChIKey: FNTWBGGJBFTZMG-PKNBQFBNSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 292.34, ALogP 3.6, HBA 3, HBD 0, PSA 46.34, QED 0.69
Compound (SMILES): C[C@@H]1[C@@H](O)C=C2C(=O)[C@H]3O[C@@]3(C)CCC[C@H]3O[C@@]3(C)C[C@]1(C)[C@@]2(C)O
InChIKey: DNUNSIBVLOFFKG-AQGIFOHRSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Antagonist activity at PAFR (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 350.46, ALogP 2.14, HBA 5, HBD 2, PSA 82.59, QED 0.65
Compound (SMILES): CCOC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: VJOWEWYFBXWZDQ-VEVSLNEMSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in HEK293T cells cotransfected with pCMV-Script-hFXR/pGL4.11-hSHP-Luciferase incubated for 24 hrs in presence of GW4064 by Steady-glo luciferase assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 587.84, ALogP 7.47, HBA 5, HBD 2, PSA 101.93, QED 0.31
Compound (SMILES): O=c1cc(Cc2cccc(Cl)c2)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn12
InChIKey: NOWHIQPWISHPQD-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 431.93, ALogP 4.38, HBA 5, HBD 2, PSA 75.08, QED 0.5
Compound (SMILES): CC(C)[C@@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc(C3(Cc4nncn4C)COC3)cc(OC3CCCC3)n1)C2=O
InChIKey: KLPFKFUBXIWSDL-LJAQVGFWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) assessed as reduction in LCK ubiquitination preincubated for 60 mins followed by kinase mix addition measured after 90 mins by TR-FRET assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 667.78, ALogP 4.99, HBA 9, HBD 0, PSA 88.85, QED 0.32
Compound (SMILES): O=C(CS)Nc1cccc(Cl)c1
InChIKey: DJWPXOOPPHUNGN-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB elastase preincubated for 15 mins followed by substrate addition and measured after 60 mins using 2-aminobenzoyl-Ala-Gly-Leu-Ala-4-nitrobenzylamide as fluorogenic substrate by fluorescence based microplate reader analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 201.68, ALogP 2.21, HBA 2, HBD 2, PSA 29.1, QED 0.71
Compound (SMILES): C[C@H]([C@@H](O)[C@H](O)[C@@H](C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HFEWNUSXLMSJMY-MFCRVAKGSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 624.86, ALogP 4.67, HBA 8, HBD 4, PSA 167.66, QED 0.28
Compound (SMILES): CCC(C)C(CO)NC(=O)C1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2)CC1
InChIKey: XGJWGTFAFWYSPJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human FAK (393 to 698 residues) using poly (4:1 Glu, Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 0.1941 nM (pChEMBL 9.710000038146973)
Descriptors: MW 643.25, ALogP 5.53, HBA 9, HBD 4, PSA 136.55, QED 0.19
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)nc1)N1CCN(Cc2c(F)cc(Br)cc2F)CC1
InChIKey: SNHZDPJAFKHXIO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 608.37, ALogP 5.82, HBA 6, HBD 0, PSA 75.36, QED 0.27
Compound (SMILES): O=C(Sc1ncccn1)c1ccc(-c2ccccc2)o1
InChIKey: YBLPIBQVEVGXEC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 282.32, ALogP 3.67, HBA 5, HBD 0, PSA 55.99, QED 0.54
Compound (SMILES): N#Cc1cccc(NCC(=O)NC2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIKey: ZNYDKNDIAQJYPB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 375.44, ALogP 2.03, HBA 6, HBD 3, PSA 109.73, QED 0.63
Compound (SMILES): FC1(F)CCN(c2nc3ccccc3c3c2ccn3Cc2ccc(Cl)cc2)CC1
InChIKey: OFRFMHDQLHXBHU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorometric analysis
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 411.88, ALogP 6.13, HBA 3, HBD 0, PSA 21.06, QED 0.4
Compound (SMILES): O=C1CCc2cccc(Oc3nc(Nc4ccc(N5CCOCC5)cc4)nc4[nH]ccc34)c21
InChIKey: AATZQEUDGNTVPR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 12.23 nM (pChEMBL 7.909999847412109)
Descriptors: MW 441.49, ALogP 4.46, HBA 7, HBD 2, PSA 92.37, QED 0.47
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc(OCCCN4CCOCC4)nc4c(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)CC2)C1
InChIKey: ZUHLKLKTXZSASX-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-tagged GDP-bound KRAS G12C mutant (1 to 185 residues) (unknown origin) assessed as inhibition of KRAS G12C mutant/SOS/GST-tagged c-Raf complex formation incubated for 1 hr and measured by fluorescence based assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 634.16, ALogP 4.99, HBA 8, HBD 1, PSA 99.71, QED 0.21
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CC(F)(F)CC[C@H]2c2nn(CC(F)(F)F)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIKey: RHZPCXKJZUXDIW-WOJBJXKFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human Cathepsin K
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 585.6, ALogP 4.04, HBA 7, HBD 1, PSA 108.09, QED 0.51
Compound (SMILES): O=C(O)c1cc(O)cc(OCc2ccc3ccccc3n2)c1
InChIKey: NZKXAZWSFCTSTG-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity against human GPBAR1 expressed in HEK293T cells assessed as transactivation of cAMP-responsive element incubated for 18 hrs by Dual-Luciferase reporter assay based luminometer analysis
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.29, ALogP 3.22, HBA 4, HBD 2, PSA 79.65, QED 0.77
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3c(F)cc(-c4cccc(F)c4)cc3F)c2=O)n[nH]c1=O
InChIKey: OZSIUORPQRRYHO-UHFFFAOYSA-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
Measurement: IC50 = 26280 nM (pChEMBL 4.579999923706055)
Descriptors: MW 496.37, ALogP 4.21, HBA 6, HBD 1, PSA 81.91, QED 0.42
Compound (SMILES): CCc1ccnc2c(N3CCC(C)(C)CC3)c(C#N)c(=O)[nH]c12
InChIKey: BXGLTLJODIEFIQ-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 310.4, ALogP 2.98, HBA 4, HBD 1, PSA 72.78, QED 0.93
Compound (SMILES): O=C(O)c1nc(Cc2ccsc2)[nH]c(=O)c1O
InChIKey: AVZGWLFBSDZPJY-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 252.25, ALogP 0.83, HBA 5, HBD 3, PSA 103.28, QED 0.75
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2)=NN1c1ccccn1
InChIKey: LGUOGUFWHCKXAA-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity towards His-tagged recombinant human PD-L1 measured by MicroScale Thermophoresis (MST) assay
Measurement: Kd = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 271.71, ALogP 2.88, HBA 3, HBD 0, PSA 45.56, QED 0.84
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2C(F)(F)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O)C1CCCCC1
InChIKey: QAQXTILQMHJCSL-ZHKPKNKHSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by ITC
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1716.97
Compound (SMILES): COc1ccc(C2(C(=O)N3CCOCC(Cc4cccc5[nH]ncc45)C3)CCCCC2)cc1
InChIKey: UJFBHTPXHIYRGU-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of N-terminal His tagged human EP300 (1159-1666 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H4 (1 to 25)-GSGSK peptide as substrate incubated for 1 hr by AlphaLISA assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 447.58, ALogP 4.49, HBA 4, HBD 1, PSA 67.45, QED 0.63
Compound (SMILES): Cc1cc(C(=O)O)ccc1CN1CCC[C@H](O[C@H](CN(C)C)c2cc(Cl)cc(Cl)c2)[C@@H]1c1ccccc1
InChIKey: TZSQCEFNMPKUFW-NHKHRBQYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 541.52, ALogP 7.03, HBA 4, HBD 1, PSA 53.01, QED 0.32
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(-n5cc(-c6ccc(F)c(F)c6)nn5)c4)nc(C#Cc4ccc(F)cc4)nc31)[C@H](O)[C@@H]2O
InChIKey: KRDQNVPICCYTLX-AZIAKEARSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2-mediated ATPase activity preincubated for 2 mins followed by ATP addition and measured after 20 mins by colorimetric assay
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 691.67, ALogP 3.53, HBA 11, HBD 4, PSA 155.9, QED 0.18
Compound (SMILES): COc1cc(OC)c(Cl)c(CCc2cc(-c3nc4ccc(CN5CCN(C)CC5)cc4[nH]3)n[nH]2)c1Cl
InChIKey: HUVVCRLMPWOMJX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR1 (398 to 822 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 529.47, ALogP 4.81, HBA 6, HBD 2, PSA 82.3, QED 0.34
Compound (SMILES): CCNC(=O)c1noc(-c2cc(-c3ccc(F)cc3)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: YETQAHPONVSZFC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Fluorescence Polarization Assay: Fluorescence polarization {also known as fluorescence anisotropy} measures the rotation of a fluorescing species in solution, where the larger molecule the more polarized the fluorescence emission.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 517.56, ALogP 4.81, HBA 7, HBD 3, PSA 108.06, QED 0.32
Compound (SMILES): CC(C)ON([C@@H](CCNC(=O)OCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PKVXJRTWUNPBJP-VWLOTQADSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 541.63, ALogP 3.87, HBA 7, HBD 3, PSA 134.27, QED 0.23
Compound (SMILES): NS(=O)(=O)c1cccc(N/C=C/C(=O)c2ccccc2)c1
InChIKey: AGXGYDAEKDOFPV-MDZDMXLPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 302.36, ALogP 2.14, HBA 4, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): Cc1c(CNCCNC(=O)/C=C/c2cccnc2)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: ZUVSHSHJCYQFPD-DHZHZOJOSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human NAMPT incubated for 60 mins by colorimetric assay
Measurement: IC50 = 11650 nM (pChEMBL 4.929999828338623)
Descriptors: MW 497.6, ALogP 4.56, HBA 6, HBD 2, PSA 101.3, QED 0.28
Compound (SMILES): O=C(c1ccc(Nc2ncc(F)c(-c3ccc4c(c3)OCCO4)n2)nc1)N1CCNCC1
InChIKey: DAAIOFDFLWLJLR-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 436.45, ALogP 2.24, HBA 8, HBD 2, PSA 101.5, QED 0.64
Compound (SMILES): Nc1nc(Nc2ccc(CNC(=O)CCCCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: LDICVMYLJQLXHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) measured by FRET assay
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 767.89, ALogP 4.98, HBA 12, HBD 5, PSA 202.15, QED 0.08
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3ccc(COCC(F)(F)F)s3)n2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: UFRSMZGOLUUNPT-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: O77344
Assay: Inhibition of Plasmodium falciparum GSK3 measured after 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 545.63, ALogP 5.73, HBA 7, HBD 1, PSA 70.59, QED 0.39