lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: BISZQUZMYIHDHR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK3beta H350L mutant expressed in baculovirus infected Sf21 cells using prephosphorylated polypeptide as substrate incubated for 1 min followed by substrate addition and measured after 30 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 540.09, ALogP 4.86, HBA 7, HBD 2, PSA 96.45, QED 0.4
Compound (SMILES): CNc1cc(Oc2cc(C(=O)Nc3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)ncn1
InChIKey: HXKJJIMUMNPQQY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Affinity Phenotypic Cellular interaction (Western Blot (inhibition in IL-1-induced phosphorylation of MAPK14)) EUB0000238b MAP4K2
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 500.53, ALogP 4.64, HBA 7, HBD 2, PSA 82.62, QED 0.51
Compound (SMILES): OC1CC=C(c2cccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c23)CC1
InChIKey: PLPINOJFYBYYDH-VYRBHSGPSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 457.5, ALogP 4.74, HBA 5, HBD 4, PSA 85.86, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)CSSC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: GPQQHLJWDSIJDW-IXNPVOJSSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Displacement of europium-labeled Eu(A)-mINSL5 from human RXFP4 expressed in CHO-K1 cells
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 4442.23
Compound (SMILES): O=C(CN1CCOCC1)NCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: BQDIUOURYAGTEW-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.44, ALogP 1.22, HBA 7, HBD 2, PSA 100.44, QED 0.53
Compound (SMILES): CNS(=O)(=O)c1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: GDFREKQACXXYEK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment measured after 60 mins by FRET assay
Measurement: IC50 = 99.8 nM (pChEMBL 7)
Descriptors: MW 548.37, ALogP 5.79, HBA 4, HBD 3, PSA 96.53, QED 0.35
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCCCCN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2F)N1CC(C)(C)F
InChIKey: WORXJAUBQRKOSP-RAEIRWBESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent ligand from human recombinant GST-tagged ER-alpha ligand binding domain (307 to 554 residues) incubated for 15 mins by TR-FRET based competitive assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 784.92, ALogP 6.66, HBA 7, HBD 2, PSA 101.22, QED 0.12
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3cccc4ccccc34)cnc2O1
InChIKey: URMOBYCGCJWSHI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 309.35, ALogP 3.59, HBA 4, HBD 0, PSA 56.26, QED 0.64
Compound (SMILES): O=C(O)c1ccc2oc(SCc3ccc(Cl)cc3Cl)nc2c1
InChIKey: XJWRLMFEUPVROI-UHFFFAOYSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Mus musculus
UniProt: P0C7A3
Assay: Inhibition of mouse GOAT expressed in baculovirus infected sf9 insect cell microsomes using biotinylated des-acyl ghrelin and octanoyl-CoA -CoA as substrate incubated for 15 mins by HTRF assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 354.21, ALogP 5.13, HBA 4, HBD 1, PSA 63.33, QED 0.66
Compound (SMILES): CCN1CCN(c2ccc(Nc3nc(Oc4ccc5ccc(=O)[nH]c5c4)c4sccc4n3)c(OC)c2)CC1
InChIKey: CUUIKVBSCHGMLD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR L858R/T790M double mutant cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate incubated for 20 mins by Mobility shift assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 528.64, ALogP 5.22, HBA 9, HBD 2, PSA 95.61, QED 0.3
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O)C(C)C
InChIKey: MGDUVZCMXVPBFU-FWGCVNADSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 696.85, ALogP 1.73, HBA 6, HBD 7, PSA 212.6, QED 0.07
Compound (SMILES): COc1cc(Nc2ccc(F)c3[nH]c(C(=O)O)cc23)cc(OC)c1OC
InChIKey: YZZIREUULFETKV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.34, ALogP 3.77, HBA 5, HBD 3, PSA 92.81, QED 0.62
Compound (SMILES): CCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1
InChIKey: SRZNZUGMTKPDOO-RMXYKXGFSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse c-terminal His6-tagged EphA2 Fc (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-FC addition and measured after 4 hrs by ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 447.66, ALogP 6.26, HBA 3, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): O[C@@H]1[C@H](O)CN[C@H]1Cn1cc(-c2ccc(OCCOCCn3cc(COCC(COCc4cn(CCOCCOc5ccc(-c6cn(C[C@@H]7NC[C@@H](O)[C@H]7O)nn6)cc5)nn4)(COCc4cn(COCCOc5ccc(-c6cn(C[C@@H]7NC[C@@H](O)[C@H]7O)nn6)cc5)nn4)COCc4cnnn4CCOCCOc4ccc(-c5cn(C[C@@H]6NC[C@@H](O)[C@H]6O)nn5)cc4)nn3)cc2)nn1
InChIKey: LNNPBCPMIVSJCP-RAVVQHNTSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant lysosomal GCase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 45 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 1831.98
Compound (SMILES): CC(C)(NC(=O)c1cnc(-c2cc(C(=O)O)ccn2)nc1O)c1ccccc1
InChIKey: WJHCVPVWFGEQDZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged full-length HIF-PHD2 (unknown origin) expressed in baculovirus infected Sf9 cells using 2-oxoglutarate and HIF1alpha biotinyl-DLDLEMLAPYIPMDDDFQL as peptide substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by LANCE assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 378.39, ALogP 2.61, HBA 6, HBD 3, PSA 125.3, QED 0.62
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccnc(-c3c(F)cccc3F)n2)C[C@@H](O)[C@]1(C)O
InChIKey: GOFOMUKPTQCOQX-FTMGGNRSSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using Bad peptide NH2-AGAGRSRHSSYPAGT-OH as substrate measured after 10 mins in presence of ATP by luciferase-luciferin based Kinase-Glo luminescence assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 454.48, ALogP 3.69, HBA 6, HBD 3, PSA 108.23, QED 0.55
Compound (SMILES): O=C(Nc1cccc2ccccc12)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1ccccc1
InChIKey: OHKXERNXEYBUBR-DXBBTUNJSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.46, ALogP 3.74, HBA 5, HBD 3, PSA 97.92, QED 0.58
Compound (SMILES): Cc1nc[nH]c1-c1nnc([C@H]2CCC[C@@H](N(C)C(=O)c3cccc(Cl)c3)C2)[nH]1
InChIKey: DRNYEFOVJBNMRE-XJKSGUPXSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as accumulation of inositol phosphate incubated for 1 hr followed by IP1-d2 addition by HTRF assay
Measurement: EC50 < 120 nM (pChEMBL 6.921000003814697)
Descriptors: MW 398.9, ALogP 3.96, HBA 4, HBD 2, PSA 90.56, QED 0.7
Compound (SMILES): CS(=O)(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: NUMHIIKAGFNIFT-NSHDSACASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 439.46, ALogP 3.21, HBA 6, HBD 3, PSA 99.77, QED 0.58
Compound (SMILES): CC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2cc1OC1CCOCC1
InChIKey: GLHXUKWUPVVWIO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) expressed in baculovirus system using fluorescein labeled PDGFR-tide substrate peptide preincubated for 60 mins followed by ATP addition and measured after 60 mins by IMAP assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.56, ALogP 5.19, HBA 7, HBD 2, PSA 111.67, QED 0.32
Compound (SMILES): O=c1ccc(-c2ccc3cn[nH]c3c2)cn1Cc1cccc(F)c1
InChIKey: VCSAIKGXBLLWTR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK1 (1 to 424 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 319.34, ALogP 3.58, HBA 3, HBD 1, PSA 50.68, QED 0.63
Compound (SMILES): Cc1cc(-c2ccnc(Nc3ccccn3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIKey: GHBMMBJCQIZSOE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21 insect cells using fluorescein-labeled polyGAT peptide substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 458.59, ALogP 5.27, HBA 7, HBD 2, PSA 92.69, QED 0.41
Compound (SMILES): COc1ccc2c(OCc3ccccc3)c(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)sc2c1
InChIKey: GCWWDRLWWFLMHB-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 528.66, ALogP 6.73, HBA 6, HBD 2, PSA 76.66, QED 0.22
Compound (SMILES): C#CCN1CCC(OC(=O)Nc2ccccc2)CC1
InChIKey: BHHRIKRORYKZPG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.32, ALogP 2.33, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cccc(OC)c4)ccc(C(F)(F)F)c3[nH]2)cc1
InChIKey: MRMKZKNLIFMUCO-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 519.5, ALogP 5.07, HBA 6, HBD 3, PSA 109.52, QED 0.31
Compound (SMILES): O=C(NO)c1ccc(N(Cc2ccc(C3CCOCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: PBDVBVDDJIRFHX-OAQYLSRUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain (unknown origin) preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 639.6, ALogP 4.39, HBA 6, HBD 2, PSA 116.25, QED 0.12
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(O)CNCCc3ccncc3)ccc12
InChIKey: ZMGUBMQKEWGQGF-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 444.53, ALogP 3.66, HBA 6, HBD 2, PSA 84.59, QED 0.29
Compound (SMILES): C[C@@H](NCc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: WSLBPXOPHCNTLZ-QRQLOZEOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma/LPS-stimulated human whole blood preincubated for 4 hrs followed by IFNgamma/LPS stimulation and incubated for 18 hrs by Rapid-fire mass spectrometry analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.94, ALogP 6.48, HBA 2, HBD 1, PSA 24.92, QED 0.53
Compound (SMILES): CN1CCN(c2nc3cccnc3n3cnnc23)CC1
InChIKey: BYAVSOKLNYIJSU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 269.31, ALogP 0.42, HBA 7, HBD 0, PSA 62.45, QED 0.64
Compound (SMILES): N#Cc1cn(C(=O)C2CC2)c2nccnc12
InChIKey: LBFAKEBBILVFED-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured for every 30 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 212.21, ALogP 1.35, HBA 5, HBD 0, PSA 71.57, QED 0.71
Compound (SMILES): C[C@H](NC(=O)CCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(N)=O)C1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
InChIKey: YLFDYODJKVVLFU-HGUPQZESSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 2916.26
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(Nc2ccccc2)cc(Sc2c[nH]c3ccccc23)n1
InChIKey: RNSPIROUZWFUAX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR2 expressed in Sf9 insect cells using Poly- (Glu4:Tyr)-biotin substrate incubated for 45 mins by Kinase Glo Plus Luminescence kinase assay
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 452.54, ALogP 6.5, HBA 5, HBD 4, PSA 94.73, QED 0.22
Compound (SMILES): Cc1cc(Nc2cccnc2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: XGKULGVVIBLLLO-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human N-terminal GST-tagged MNK2 (1 to 465 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 324.38, ALogP 2.66, HBA 5, HBD 2, PSA 76.02, QED 0.89
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c(C)c1NC(=O)C1CO1
InChIKey: GQVINFWTYWSKCH-SMOHNXANSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 470.53, ALogP 3.95, HBA 4, HBD 4, PSA 115.62, QED 0.32
Compound (SMILES): COP(C)(=O)NCCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: PNWWIOCNZXFHEC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal His-tagged human IDO1 expressed in Escherichia coli using L-Trp as substrate by UV absorbance method
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 465.22, ALogP 3.08, HBA 8, HBD 4, PSA 133.9, QED 0.11
Compound (SMILES): O=C(Nc1cnn(-c2nc(C(=O)NC3CNC3)cs2)c1)Nc1ccccc1Cl
InChIKey: HPWXLXQYIXNWKX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 417.88, ALogP 2.33, HBA 7, HBD 4, PSA 112.97, QED 0.51
Compound (SMILES): CN(CCc1ccccc1)c1cc(C(=O)NCC2CC2)nc(N2CCOCC2)n1
InChIKey: BGGIZGINSUCISW-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 395.51, ALogP 2.13, HBA 6, HBD 1, PSA 70.59, QED 0.74
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCCC(=O)Nc2ccc(C3CC3N)cc2)cc1
InChIKey: TYTLARZOLKJSJU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His/FLAG-tagged human HDAC1 expressed in Sf9 insect cells using acetylated P53(379-382 residues) (RHKK(Ac)) as substrate incubated for 30 mins by fluorescence method
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 428.54, ALogP 4.3, HBA 4, HBD 4, PSA 110.24, QED 0.4
Compound (SMILES): O=c1c(-c2ccccc2)c[nH]c2ccnc(Nc3ccc(Oc4ccnc5cc(OCCCN6CCOCC6)ccc45)c(F)c3)c12
InChIKey: DOSAKMBVVYUGDI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 617.68, ALogP 6.91, HBA 8, HBD 2, PSA 101.6, QED 0.16
Compound (SMILES): CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: UBFOSPYXKGYALT-AYOQOUSVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-Lys-Pro-Leu-GlyLeu-Dpa-Ala-Arg-NH2 as substrate by fluorometric assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 528.63, ALogP 1.53, HBA 8, HBD 4, PSA 163.37, QED 0.26
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2ccc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)cc21
InChIKey: YWJJMGOABBHKMZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as conversion of NADH to NAD+ by ATPase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.24, ALogP 3.92, HBA 4, HBD 3, PSA 104.19, QED 0.61
Compound (SMILES): Cn1c(=O)oc2cc(C(=O)CCN3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: NRWLTTFQSVGFMF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 379.46, ALogP 2.52, HBA 6, HBD 0, PSA 58.69, QED 0.62
Compound (SMILES): Cc1ncc(-c2ccc3cnc(NC(=O)c4ccc(OC(C)C)cc4)cc3c2)n1C
InChIKey: JABLEWAOICNLML-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 400.48, ALogP 4.98, HBA 5, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): N#Cc1ccc(Nc2nccc(C(O)c3ccc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: RSDODWDGOTXMEA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase L100I mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 901.7 nM (pChEMBL 6.039999961853027)
Descriptors: MW 421.44, ALogP 4.85, HBA 6, HBD 2, PSA 105.62, QED 0.48
Compound (SMILES): Nc1nc2c(-c3ccc4c(-c5nc(N[C@H]6CCCNC6)ncc5C(F)(F)F)c[nH]c4c3)cccc2s1
InChIKey: IZRVAAWMOPBZGL-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 509.56, ALogP 5.67, HBA 7, HBD 4, PSA 104.54, QED 0.25
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(C(F)(F)F)ccnn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: HWIZBOHBWFRCFE-QMMMGPOBSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 417.75, ALogP 2.58, HBA 6, HBD 1, PSA 81.29, QED 0.66
Compound (SMILES): C[C@@H](Nc1ncnc2[nH]c(-c3ccc(C(N)=O)cc3)cc12)c1ccccc1
InChIKey: GEPQNFKJFRAQAV-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 357.42, ALogP 3.9, HBA 4, HBD 3, PSA 96.69, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@@]2(C(=O)Nc3ccccc32)[C@@H]1c1cccc(-c2ccccc2)c1
InChIKey: HNKXJPOYCMLZTF-CUBQBAPOSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.843 nM (pChEMBL 9.069999694824219)
Descriptors: MW 440.54, ALogP 5.93, HBA 3, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)Nc1cc2c(C)noc2cc1C
InChIKey: VOMWRVIJDOWXPO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 346.41, ALogP 3.56, HBA 5, HBD 1, PSA 81.43, QED 0.78
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIKey: BDNQEZGZWYFOSD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 490.92, ALogP 4.94, HBA 5, HBD 2, PSA 104.81, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)Nc2cccc(C(=O)OC(C)(C)C)c2)CC1.Cl
InChIKey: DKRSHAROIQQHML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 467.61, ALogP 4.58, HBA 6, HBD 1, PSA 71.11, QED 0.43
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1C1CC1
InChIKey: OPWUGHBNYWNIAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 293.41, ALogP 2.45, HBA 4, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): CC(C)(F)CCCNc1ncc(C(N)=O)c(NC2(CO)CC2)n1
InChIKey: UXVFUQUYAYWCMO-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full length N-terminal His-tagged human NNMT using nicotinamide as substrate incubated for 2 hrs in presence of S-5'adenosyl-L-methionine by RapidFire Mass spectroscopy
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 325.39, ALogP 1.45, HBA 6, HBD 4, PSA 113.16, QED 0.51
Compound (SMILES): O=C(NCc1ccc2c(c1)CCCN2C(=O)c1cccc(Cl)c1)c1ccc(Cl)cc1
InChIKey: XCOPXJUWALYDIJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 439.34, ALogP 5.52, HBA 2, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: QZZHSKRXZXPYML-NVQHVLMFSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 28346 nM (pChEMBL 4.550000190734863)
Descriptors: MW 1161.28
Compound (SMILES): COc1ccc(CNC(=O)c2cccc(C#CC(C)N(O)C(N)=O)c2)c(C(F)(F)F)c1
InChIKey: RNKLLMNQYDATBC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.4, ALogP 3.15, HBA 4, HBD 3, PSA 104.89, QED 0.38
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(Oc3ccccc3F)cc2)[C@H]1NC(C)=O
InChIKey: HSGLAFGGPDFEMS-SKBVVQJISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 484.57, ALogP 4.57, HBA 5, HBD 3, PSA 96.89, QED 0.43
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O
InChIKey: MRPJHGHAWGLAFB-RHYQMDGZSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human Arg1 by TOGA assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 329.21
Compound (SMILES): CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12
InChIKey: WZAVWVAEARSISR-HOCLYGCPSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.43, ALogP 1.6, HBA 6, HBD 1, PSA 71.11, QED 0.86
Compound (SMILES): Cc1cccc(C(C(=O)NC2CCCCC2)N(C)CCOC(=O)/C=C/C(=O)c2ccc(F)cc2)c1
InChIKey: CQTVFFHTFZUWRM-FOCLMDBBSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat TrxR1 using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by colorimetry
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 480.58, ALogP 4.54, HBA 5, HBD 1, PSA 75.71, QED 0.31
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc2c(c1)CCC2)C(=O)NC
InChIKey: MHQJDNZHPIZRRV-HBMCJLEFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of PMA-induced human skin fibroblast derived MMP1 by fluorometric assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 429.56, ALogP 2.31, HBA 4, HBD 4, PSA 107.53, QED 0.25
Compound (SMILES): COc1cc2c(cc1OC)/C(=C\c1cccc(O)c1N1CCCC1)OC2=O
InChIKey: BFZOVLLTRUBYGB-LICLKQGHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 367.4, ALogP 3.68, HBA 6, HBD 1, PSA 68.23, QED 0.83
Compound (SMILES): CC(C)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccccc6F)nccc5[nH]4)c3c2)c1
InChIKey: BGKOSYHFXSNRLJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 463.52, ALogP 6.19, HBA 5, HBD 3, PSA 95.17, QED 0.28
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2cccc(OC)c2)C1
InChIKey: JNEYECYIYWPPAG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 379.46, ALogP 2.62, HBA 5, HBD 3, PSA 82.28, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@H]1c1cccc(-c2ccccc2)c1
InChIKey: HNKXJPOYCMLZTF-UFHPHHKVSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 440.54, ALogP 5.93, HBA 3, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: VULCORDCMXIOCO-XNIJJKJLSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells incubated for 60 mins before addition of AMP and further incubated for 60 mins by colorimetric assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 551.77, ALogP 0.94, HBA 12, HBD 6, PSA 218.61, QED 0.16
Compound (SMILES): O=C(c1cc(-c2ccccc2)nc2c(-c3cccs3)cccc12)N1CCOCC1
InChIKey: MEVRIMXMUOQIOW-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Binding affinity to recombinant soluble form urokinase-type plasminogen activator receptor (unknown origin) expressed in S2 cells assessed as inhibition of uPAR-biotin-labeled uPA ATF protein-protein interaction by biolayer interferometry
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 400.5, ALogP 5.1, HBA 4, HBD 0, PSA 42.43, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncnc(Nc3ccc(C(=O)N4CCCCC4)cc3)n2)c1
InChIKey: PIDFACDPHSZEFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ADP-Glo assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 443.51, ALogP 4.11, HBA 7, HBD 3, PSA 112.14, QED 0.47
Compound (SMILES): O=c1[nH]c(CNc2ccccc2O)nc2c1cnn2-c1ccc(Br)cc1
InChIKey: QIUYCRNMXXOIQG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelets incubated for 30 mins using cGMP as substrate by HPLC analysis relative to sildenafil
Measurement: EC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.25, ALogP 3.19, HBA 6, HBD 3, PSA 95.83, QED 0.45
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cn[nH]c3n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: XJKVPKPXYHLAKR-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NMP-ALK (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 563.73, ALogP 5.58, HBA 9, HBD 4, PSA 133.92, QED 0.21
Compound (SMILES): Cc1ccccc1-c1cccc(C(=O)NCCCN2CCCC2)c1
InChIKey: FDEABFGBNMGGNU-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 322.45, ALogP 3.88, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NCCC(=O)N[C@H](Cc2c[nH]c3ccccc23)c2nnc(CCc3ccccc3)n2Cc2ccc(OC)cc2)cc1
InChIKey: NSWALTCZHOQNQR-LYJBFAKLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at SNAP-tagged human GHSR expressed in HEK293 cells assessed as inhibition of ghrelin-induced IP1 response measured after 30 mins by HTRF assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 707.84, ALogP 6.12, HBA 8, HBD 3, PSA 146.95, QED 0.08
Compound (SMILES): Cc1cc(NC2Cc3c(F)ccc(F)c3C2)n2nc(C(C)(F)F)nc2n1
InChIKey: RFLKNKXKLVKCAE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His6-tagged human DHODH expressed in Escherichia coli BL21 using L-DHO as substrate and CoQ as co-substrate by DCIP dye based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.33, ALogP 3.4, HBA 5, HBD 1, PSA 55.11, QED 0.72
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc4c(n3)CCNC4)nc2n2cc(C(C)C)nc12
InChIKey: HKKFFWNWVBAQRC-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 415.5, ALogP 3.7, HBA 8, HBD 2, PSA 97.1, QED 0.49
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c(C)c1NC(=O)CCl
InChIKey: UWWMLSOJAKHPMN-GEYIUBJWSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 476.96, ALogP 4.79, HBA 3, HBD 4, PSA 103.09, QED 0.3
Compound (SMILES): CC(C)C(/C=C1\OC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: LJHNDLRPPVVCJF-JAIQZWGSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 406.41, ALogP 4.22, HBA 4, HBD 2, PSA 88.26, QED 0.64
Compound (SMILES): Cn1cc(-c2cccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c23)cn1
InChIKey: QAJSSTGAGZUFTN-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.46, ALogP 4.21, HBA 6, HBD 3, PSA 83.45, QED 0.44
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cncc(C)c3)oc12
InChIKey: JXWSDBRXIIKCBC-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 377.4, ALogP 4.34, HBA 6, HBD 0, PSA 70.79, QED 0.49
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNC(=O)C2Cc3ccc(Cl)cc3CN2)[C@@H](O)[C@H]1O
InChIKey: GXJUBLTWFRRCJJ-PEVIPMCXSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibition constant using PEA as substrate in presence of 100 uM AdoMet as co-substrate by Sigma-plot analysis
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 520.02, ALogP 0.24, HBA 11, HBD 5, PSA 160.44, QED 0.27
Compound (SMILES): CC1=C[C@@H]2CN(C(=O)N2O[C@@H](F)C(=O)O)[C@@H]1C(=O)NC1COC1
InChIKey: XXDOEORVWMNHIY-KXUCPTDWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibition of Beta-Lactamase Enzymes: A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nitrocefin (SynGene, Bangalore, India) was used at 100 μM. Enzyme activity was monitored by the 490 nm absorbance increase upon nitrocefin hydrolysis. Assays were performed in clear polystyrene 384-well plates (Greiner Bio-One, Monroe, N.C.). Absorbance was measured for 1 hour at 30-s intervals using a Spectramax absorbance plate reader (Molecular Devices, Sunnyvale, Calif.). Measurement of beta-lactamase inhibition by INHIBITOR employed serial 3-fold dilutions of the inhibitor in assay buffer, ranging from 100 μM to 62.7 pM. A background absorbance progress curve for a control lacking enzyme and inhibitor was subtracted from each progress curve.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 329.28, ALogP -0.75, HBA 5, HBD 2, PSA 108.41, QED 0.64
Compound (SMILES): CCCCCn1cc(-c2ccccc2F)nc1N.Cl
InChIKey: YLAPNYYYSIFTNQ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 247.32, ALogP 3.46, HBA 3, HBD 1, PSA 43.84, QED 0.82
Compound (SMILES): Cc1cc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)ccc1Cl
InChIKey: WFPICOYODRRXCO-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 2286 nM (pChEMBL 5.639999866485596)
Descriptors: MW 287.71, ALogP 4.1, HBA 3, HBD 1, PSA 71.82, QED 0.57
Compound (SMILES): C[C@@H](CNC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: OQBCPXWUSRXRRH-OKZBNKHCSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma/LPS-stimulated human whole blood preincubated for 4 hrs followed by IFNgamma/LPS stimulation and incubated for 18 hrs by Rapid-fire mass spectrometry analysis
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 424.95, ALogP 6.37, HBA 2, HBD 1, PSA 41.99, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSCC(=O)NCCCCNC(=O)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: FHPOQSALIAFCDC-YUWFRNNPSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 3798.33
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)c(N)c1C(C)(C)C
InChIKey: KKFMYYFJMOSDSG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 195.3 nM (pChEMBL 6.710000038146973)
Descriptors: MW 324.47, ALogP 2.45, HBA 5, HBD 3, PSA 93.17, QED 0.67
Compound (SMILES): O=[N+]([O-])c1c2ccncc2cc2cnc(NCCCN3CCOCC3)nc12
InChIKey: WHJPKAMVJZBLON-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 368.4, ALogP 2.22, HBA 8, HBD 1, PSA 106.31, QED 0.31
Compound (SMILES): CCn1c(C(N)=O)cc2c1-c1ccncc1OC2(C)C
InChIKey: HAUGVIAEKSQIGA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW-620 cells assessed as reduction in STAT1 S727 phosphorylation pre-incubated for 1 hr before IFNgamma stimulation for 3 hrs by Western blot analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 271.32, ALogP 2.3, HBA 4, HBD 1, PSA 70.14, QED 0.91
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4ccc(Cl)c(OC)c4)ccc([N+](=O)[O-])c3[nH]2)cc1
InChIKey: DEVPYQQYQSLKCT-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 530.95, ALogP 4.61, HBA 8, HBD 3, PSA 152.66, QED 0.22
Compound (SMILES): c1cc2c(cn1)CC[C@@H]1CNCCN21
InChIKey: RHUYPYGEUQRZCB-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2AR (unknown origin) transfected in human HEK293 cells by IP3 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 189.26, ALogP 0.81, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)nn2cc(CN3CCN(S(C)(=O)=O)CC3)cc12
InChIKey: AFUFOYSAHFAROX-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PIP2 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 554.6, ALogP 1.69, HBA 10, HBD 1, PSA 122.19, QED 0.5
Compound (SMILES): CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)NCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12
InChIKey: KVMSGNPTEGWHND-DANFTSOSSA-N
Target: Interleukin-1 receptor-associated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y616
Assay: Inhibition of kinase tracer 236 binding to recombinant human full-length GST-tagged IRAK3 expressed in insect cells by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 768.92, ALogP 2.91, HBA 12, HBD 4, PSA 190.45, QED 0.14
Compound (SMILES): C#CCN(C)CCCCOc1ccc2c(c1)CCC2=O
InChIKey: JOEBNAFTGXEIBC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 = 366.3 nM (pChEMBL 6.440000057220459)
Descriptors: MW 271.36, ALogP 2.54, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCc1cn(-c2c3c(nc4ccccc24)CCCC3)nn1
InChIKey: GYRWNPFZHGOCEC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 594.7, ALogP 4.54, HBA 10, HBD 2, PSA 136.81, QED 0.25