lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: OADBVLQLJFFNNG-LJAQVGFWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-tagged Bid-BH3 peptide binding to Bcl2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 723.59, ALogP 5.64, HBA 9, HBD 2, PSA 166.71, QED 0.13
Compound (SMILES): NCc1nc2cc3ccccc3cc2[nH]1
InChIKey: AJKYFNXDRVSPJH-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 197.24, ALogP 2.17, HBA 2, HBD 2, PSA 54.7, QED 0.63
Compound (SMILES): COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3n2)cc1Cl
InChIKey: FNEOGVASAIQRGC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 99.5 nM (pChEMBL 7)
Descriptors: MW 544.1, ALogP 5.05, HBA 8, HBD 0, PSA 71.78, QED 0.37
Compound (SMILES): CC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)CC2)cc1
InChIKey: ZTLKLIIMWKVDRO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal His-tagged human JAK2 catalytic domain (826 to 1132 resiudes) expressed in baculovirus expression system using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 514.63, ALogP 3.53, HBA 8, HBD 2, PSA 96.94, QED 0.48
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4cccc(Cl)c4)c3)sc2n1
InChIKey: LQZKOCKKMPXRLD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 506.08, ALogP 4.89, HBA 6, HBD 3, PSA 83.28, QED 0.35
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CIDHWNOGDZYKFM-OWIIGMFLSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1839.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: ZJBIJTQERSNYDX-PCBJKIODSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 3658.17
Compound (SMILES): COc1ccc2c(c1OCC(O)CN1CCN(C(=O)C3CCCO3)CC1)COC(C)C2=O
InChIKey: RDIPRMMTCLDOEU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at alpha-1D adrenergic receptor in SPF rat vas thoracic aorta assessed as inhibition of noradrenaline-induced contractions
Measurement: Kd = 339.63 nM (pChEMBL 6.46999979019165)
Descriptors: MW 448.52, ALogP 0.86, HBA 8, HBD 1, PSA 97.77, QED 0.66
Compound (SMILES): Cc1ccc(-c2csc(Cn3nc(CC=O)c4ccccc4c3=O)n2)cc1
InChIKey: XQSVBONNCBAVSA-UHFFFAOYSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to CNKSR1 PH-domain (unknown origin) by SPR spectroscopy
Measurement: Kd = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 375.45, ALogP 3.62, HBA 6, HBD 0, PSA 64.85, QED 0.5
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1ccc3[nH]ccc3c1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: QQKFOZPCEKQATC-NDEPHWFRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 4 hrs by Alexafluor-488 conjugate anti-rabbit antibody/Syto-64 staining based immunofluorescence analysis
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 496.63, ALogP 6.98, HBA 3, HBD 2, PSA 48.49, QED 0.29
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(C)c2ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c2O3)[nH]1)C(C)C
InChIKey: BPLXIAPCPXUWBZ-OVWGFHJNSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A Y93H mutant in HCV genotype 1a assessed as decrease in viral replication
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 830.99, ALogP 7.97, HBA 9, HBD 4, PSA 183.87, QED 0.11
Compound (SMILES): CN1C[C@H](O)C[C@@H]1c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIKey: VASMGUMQMAMBIP-DENIHFKCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 459.55, ALogP 2.93, HBA 9, HBD 2, PSA 106.73, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3cccc(Cl)c3)n2)n(C2CCCCC2)n1
InChIKey: AVZRYPXPEUFYMW-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 399.89, ALogP 3.64, HBA 7, HBD 1, PSA 90.52, QED 0.71
Compound (SMILES): CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCN(CC)C2
InChIKey: RVBWMVHQLBMGIV-SFHVURJKSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 519.74, ALogP 6.18, HBA 7, HBD 2, PSA 70.15, QED 0.28
Compound (SMILES): COc1ccc2c(n1)CCN(C(C)=O)C2C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: CSFJVZLRNLQEMH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled-5-((2Z)-2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)-methylene)-2H-pyrrol-5-yl)-N-(2-((3,5-difluoro-4-(trimethylsilyl)-phenyl)amino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-pentanamide from human His-tagged RORgammaT after 120 mins by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 431.49, ALogP 3.75, HBA 5, HBD 1, PSA 80.76, QED 0.64
Compound (SMILES): Cc1cn2c(N)c(Cl)cc(C(=O)NCC3CCNCC3)c2n1
InChIKey: OKFGYYBZAZENKT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5-HT3 receptor (unknown origin)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 321.81, ALogP 1.61, HBA 5, HBD 3, PSA 84.45, QED 0.8
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC2(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)CC2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LVKHBAAMDMDCLC-GCOMSUROSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1632.78
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc([C@H]2CCC[C@H](c3ccc(NC(=O)Cc4ccccn4)nn3)C2)nn1
InChIKey: NUBDRPQBGZCJGC-PMACEKPBSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) assessed as NADH formation using 1.8 to 13 mM glutamine as substrate preincubated for 60 mins by resorufin dye based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 508.59, ALogP 3.86, HBA 8, HBD 2, PSA 135.54, QED 0.37
Compound (SMILES): FC(F)(F)c1cnc(N2CCC(NC(=S)Nc3cccnc3)CC2)c(Cl)c1
InChIKey: ANIYSNYWSXBCLV-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Mus musculus
UniProt: Q99LR1
Assay: Inhibition of JJH350 binding to ABHD12 in mouse brain membrane proteome incubated for 20 mins by CuAAC fluorescence dependent gel-based competitive ABPP assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 415.87, ALogP 4.1, HBA 4, HBD 2, PSA 53.08, QED 0.74
Compound (SMILES): CC1(Nc2nc(-c3ccncc3C#N)nc3cnccc23)CC1
InChIKey: CUFCEPYFKRZXIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 302.34, ALogP 2.92, HBA 6, HBD 1, PSA 87.38, QED 0.8
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)C5CCN(C)CC5)C4)c3c2)cc1C#N
InChIKey: JHVDYWKIDUVZFD-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) using phosphatidyl inositol as substrate measured after 60 mins in presence of ATP by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 485.59, ALogP 3.32, HBA 8, HBD 1, PSA 107.27, QED 0.59
Compound (SMILES): CCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(F)cc3Cl)CCC(F)(F)CC2)CC1.Cl
InChIKey: WWRVXNJYDDALSK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 481.97, ALogP 3.12, HBA 4, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): COc1ccc(Nc2nnc(-n3nc(C)cc3C)c3ccccc23)cc1OC
InChIKey: XFCATSDMILILAD-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 375.43, ALogP 4.19, HBA 7, HBD 1, PSA 74.09, QED 0.56
Compound (SMILES): O=C(c1ccc(-n2ccnc2)cc1)C1CC1
InChIKey: VOIHFCFHQFRMBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Positive allosteric modulation of 5HT2C receptor (unknown origin) expressed in HEK293 cells co-expressing NFAT-RE assessed as increase in serotonin-induced reponse after 6 to 12 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 212.25, ALogP 2.47, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): Cc1ccc2[nH]c(CCN3C(=O)c4cccc5cccc(c45)C3=O)nc2c1
InChIKey: UHXXTHJJNBNORG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 catalytic domain (446 to 789 residues) expressed in Escherichia coli BL21 cells using [3H]-cGMP as substrate after 15 mins by liquid scintillation analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 355.4, ALogP 3.86, HBA 3, HBD 1, PSA 66.06, QED 0.57
Compound (SMILES): CC(C)(C(=O)O)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](O)C[C@@H]21
InChIKey: HAHQDEMAJARYLR-JHJVBQTASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from CB1 receptor in rat brain membranes by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.41, ALogP 3.17, HBA 4, HBD 3, PSA 86.99, QED 0.77
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: CCDXLUYZNJNYNC-QKDODKLFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 809.56, ALogP 5.7, HBA 6, HBD 4, PSA 142.7, QED 0.11
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccnc(C)c4)ccc3s1)CCNC2
InChIKey: MKTOVQYLSQSJCC-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 507.69, ALogP 4.61, HBA 8, HBD 3, PSA 88.17, QED 0.29
Compound (SMILES): Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OC2CN(CCCF)C2)cc1
InChIKey: NVLGQWAGLGESRS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha in human MCF7:WS8 cells assessed as increase in degradation of ERalpha incubated for 24 hrs by In-Cell Western assay
Measurement: IC50 = 1.023 nM (pChEMBL 8.989999771118164)
Descriptors: MW 523.6, ALogP 6.81, HBA 6, HBD 1, PSA 59, QED 0.24
Compound (SMILES): Oc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3cc(O)ccc3CC2)cc1
InChIKey: KMPCNSDMKUQNHK-SANMLTNESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 4 hrs by Alexafluor-488 conjugate anti-rabbit antibody/Syto-64 staining based immunofluorescence analysis
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 459.56, ALogP 5.82, HBA 4, HBD 2, PSA 52.93, QED 0.47
Compound (SMILES): CC(C)(O)CC(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: RQCQSMAAAMSVHQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 337.43, ALogP 3.44, HBA 6, HBD 2, PSA 83.82, QED 0.74
Compound (SMILES): O=C(CCNC1CC1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: SNJIFLYWOLVCPA-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 399.55, ALogP 3.15, HBA 7, HBD 3, PSA 78.94, QED 0.59
Compound (SMILES): CN(C)S(=O)(=O)Oc1ccc(-c2ccc3occc3c2)cc1
InChIKey: LQFYFXQHQLREOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant N-HA-tagged carbonic anhydrase 2 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after 30 mins by colorimetric analysis
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 317.37, ALogP 3.29, HBA 4, HBD 0, PSA 59.75, QED 0.74
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)NCCc3ccc(F)cc3)c2C)n1
InChIKey: LYVKAENMIGDGFR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 355.37, ALogP 1.68, HBA 5, HBD 2, PSA 92.67, QED 0.73
Compound (SMILES): COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCN(S(=O)(=O)C5CC5)CC4)cc3n2)cc1Cl
InChIKey: BQTWIJIZQAMNCN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 548.11, ALogP 3.61, HBA 8, HBD 0, PSA 79.62, QED 0.36
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: SJIVIAQFUXCDSM-SQDUEGILSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2694.13
Compound (SMILES): COc1ccc(CCNc2c(-c3nc[nH]c3C)nc3cnccn23)cc1OC
InChIKey: NUTJKMKOSJKXRQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 44210 nM (pChEMBL 4.349999904632568)
Descriptors: MW 378.44, ALogP 3.1, HBA 7, HBD 2, PSA 89.36, QED 0.51
Compound (SMILES): O=C(CN1C(=O)CC2(CCCCC2)CC1=O)N1CCC(N2N=C(c3ccc(OC(F)F)c(OC(F)F)c3)[C@H]3CC=CC[C@H]3C2=O)CC1
InChIKey: FBGVWTSIULXAAQ-XZOQPEGZSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 662.68, ALogP 5.11, HBA 7, HBD 0, PSA 108.82, QED 0.22
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccc5c(c4)NC(=O)CO5)cc3s1)CCNC2
InChIKey: MWVUWHOWPWLMAM-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.71, ALogP 4.23, HBA 9, HBD 4, PSA 113.61, QED 0.23
Compound (SMILES): C[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC3CCCC3)nc2N1C1CCCC1
InChIKey: VZKANYDYIVJBAM-OAQYLSRUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Bio-JQ1 from recombinant human His6 tagged BRD4 bromodomain 1 by alphascreen assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 560.74, ALogP 5.08, HBA 7, HBD 2, PSA 90.04, QED 0.49
Compound (SMILES): COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(Cl)c(Cl)c2)cc1
InChIKey: AKQFVWUCZTWDKB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by microplate reader analysis
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 451.35, ALogP 6.27, HBA 2, HBD 1, PSA 45.33, QED 0.4
Compound (SMILES): COc1cc(-c2nc(NCc3ccc(/C=C/C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc(OC)c1OC
InChIKey: ZLYCLXZZARPMGZ-OUKQBFOZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins and measured after 30 mins by fluorescence assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 524.58, ALogP 5.54, HBA 7, HBD 4, PSA 117.73, QED 0.11
Compound (SMILES): O=C(NCc1ccccc1F)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: LRNXMLWCPDFTOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 590.49, ALogP 6.4, HBA 6, HBD 2, PSA 87.97, QED 0.24
Compound (SMILES): N#Cc1nccs1
InChIKey: ZIRGWUZHKJDYKT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 110.14, ALogP 1.01, HBA 3, HBD 0, PSA 36.68, QED 0.5
Compound (SMILES): Cc1c(C(=O)N2CCCCC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: CTMCWKIBNPAFDM-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 327.39, ALogP 1.38, HBA 5, HBD 1, PSA 83.88, QED 0.9
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)CC)CCC(=O)NCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: LPVWBTOBABRDRM-SXBKAAQDSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of (sCy5)-[Lys2 Arg4]-BVD15 from GFP-tagged Y1R in human HEK293T cells assessed as inhibitory constant incubated for 5 mins followed by (sCy5)-[Lys2 Arg4]-BVD15 addition and measured after 30 mins by fluorescence based assay
Measurement: Ki = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 2380.84
Compound (SMILES): CCc1ccc(-c2coc3cc4oc(=O)c(-c5nsc(=O)o5)c(C)c4cc23)cc1
InChIKey: NVGKDFCDLXWIHR-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human immunoproteasome beta 5i subunit using Suc-LLVY-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 120 mins by fluorescence based assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 405.43, ALogP 5.15, HBA 7, HBD 0, PSA 86.45, QED 0.39
Compound (SMILES): C(=N/c1c2c(nc3ccccc13)CCCC2)\c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: HDBAZFWZBQLTKR-OOWNWPBNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-inhibitor complex using butyrylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 604.75, ALogP 9.6, HBA 5, HBD 0, PSA 52.94, QED 0.14
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(C)c2)n1)[C@@H](CC)N(O)C=O.Cl
InChIKey: QHCSULSRIUITGX-HDFQZRMESA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 613.67, ALogP 2.34, HBA 8, HBD 6, PSA 215.33, QED 0.05
Compound (SMILES): O=C(O)c1ccc(-c2cn(Cc3ccc(Cl)s3)nn2)cc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: RDHVXWJIIXRCHI-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 529.43, ALogP 6.53, HBA 7, HBD 2, PSA 97.11, QED 0.26
Compound (SMILES): CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@@H](C)N[C@H]2C
InChIKey: LWLCCIOCLOZXGU-ZNMIVQPWSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 442.65, ALogP 5.34, HBA 6, HBD 3, PSA 66.05, QED 0.46
Compound (SMILES): C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: AGYDFKMUFFKWDW-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 62.99 nM (pChEMBL 7.199999809265137)
Descriptors: MW 435.39, ALogP 5.66, HBA 7, HBD 0, PSA 62.46, QED 0.22
Compound (SMILES): CCC(=O)Cn1c(C)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIKey: QBSOIHDPADWAPB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 329.79, ALogP 3.1, HBA 5, HBD 0, PSA 56.37, QED 0.74
Compound (SMILES): COC(=O)CCC[C@H](O)[C@H](O)/C=C/c1nc(C)n(C)c1[C@@H](C)O
InChIKey: QXDDTSFDBMUCQY-BGZSUBDMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as inhibition of LPS-induced NFkB signalling activation pretreated for 30 mins followed by LPS stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 326.39, ALogP 0.86, HBA 7, HBD 3, PSA 104.81, QED 0.61
Compound (SMILES): CC(C)COc1ncc(-c2ccc(C(=O)NS(C)(=O)=O)c(Cl)c2)cc1Cl
InChIKey: BOVHMCNEJOUNNX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 417.31, ALogP 3.78, HBA 5, HBD 1, PSA 85.36, QED 0.77
Compound (SMILES): CCOC(=O)c1cc2ccccc2n1C(=O)c1ccc(C)cc1
InChIKey: FZEHZZNCMOVKFD-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 over-expressed in HEK-Blue cells assessed as inhibition of C12-iE-DAP induced NF-kappaB transcriptional activity preincubated for 1 hr followed by addition of C12-iE-DAP measured after 18 hrs by SEAP reporter gene assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.35, ALogP 3.81, HBA 4, HBD 0, PSA 48.3, QED 0.69
Compound (SMILES): COCCN1CCN(C(CN2CCC(NC(=O)C(C)C)CC2)c2ccccc2)CC1
InChIKey: SEYFTNPUQPPIKT-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 416.61, ALogP 2.23, HBA 5, HBD 1, PSA 48.05, QED 0.67
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(NC(=O)CCOC)cc21
InChIKey: ZJSBEOSXLIHSRA-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 429.52, ALogP 4.32, HBA 5, HBD 2, PSA 76.38, QED 0.44
Compound (SMILES): Cn1ncc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)c1C(F)(F)F
InChIKey: XGNJRHCWABFTEN-HZPDHXFCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 expressed in Escherichia coli assessed as maximum reduction in metabolite formation using coumarin based substrate by fluorescence assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 445.45, ALogP 4.46, HBA 5, HBD 2, PSA 92.67, QED 0.57
Compound (SMILES): O=C(O)c1cc2c3c(c1)C1C=CCC1C(c1ccc(Cl)cc1)N3CC1CC=CC21
InChIKey: CJDVXNWSHASYPB-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of N-terminal 6x-His-tagged recombinant human SOS1 catalytic domain (residues 564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in 50 nM SOS1-mediated GDP/GTP nucleotide exchange upon 2 uM N-terminal-GST-tagged H-Ras (1 to 166 residues) by BODIPY-FL-GDP dissociation assay
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 403.91, ALogP 5.93, HBA 2, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): CCNc1[nH]c(=O)n(O)c(=O)c1C(N)=O
InChIKey: HTCQYLCJHWSJCS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase expressed in Escherichia coli using [32P]-labeled oligonucleotide as substrate after 60 mins by strand transfer activity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.18, ALogP -1.7, HBA 6, HBD 4, PSA 130.21, QED 0.45
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCN(CCC#N)C4=O)c2)cc1
InChIKey: UXVMPMXFBWOAAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 501.61, ALogP 3.69, HBA 6, HBD 1, PSA 120.39, QED 0.53
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: BQWAXBJBNBKJNE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 642.65, ALogP 2.77, HBA 11, HBD 1, PSA 177.81, QED 0.15
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(S(C)(=O)=O)C(C)C4)cc3n2)cc1Cl
InChIKey: REQIXSJGDAMSRE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 3.81 nM (pChEMBL 8.420000076293945)
Descriptors: MW 464.98, ALogP 3.14, HBA 7, HBD 0, PSA 76.38, QED 0.58
Compound (SMILES): O=c1cc(NCCc2ccccc2Cl)[nH]c(=O)[nH]1
InChIKey: DIBGVYVADSYRJC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 265.7, ALogP 1.37, HBA 3, HBD 3, PSA 77.75, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CC[C@@H]2NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)[C@@H](C)O
InChIKey: CRDSBQPFJTXDPB-KSSJIFADSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of TMR-labelled PDI from human GST tagged MDM2 (1 to 139 residues) expressed in Escherichia coli BL21 (DE3) cells preincuabted for 1 hr with TMR-labelled PDI followed by compound addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 2915.37
Compound (SMILES): CN1CCC(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1
InChIKey: YESVBHZXBSTRGV-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.51, ALogP 3.98, HBA 5, HBD 1, PSA 67.48, QED 0.63
Compound (SMILES): Cc1ccc(C#CC(C)(O)c2nccs2)cc1-n1ccc2cnc(N)nc21
InChIKey: UHFKWVPDMGBOPO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 375.46, ALogP 3.03, HBA 7, HBD 2, PSA 89.85, QED 0.53
Compound (SMILES): COc1cc(O)c2c(c1)OC(O)(c1ccc(OCc3ccccc3)cc1)CC2=O
InChIKey: OUAZLWHOOTXVCE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to human RIPK1 by kinome scan based method
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 392.41, ALogP 3.79, HBA 6, HBD 2, PSA 85.22, QED 0.69
Compound (SMILES): Cc1ccccc1C(=O)N1C(=O)CC1CC(=O)O
InChIKey: QQGUOHQFMOOCJJ-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at alpha5beta1 integrin receptor in human K562 cells assessed as reduction in fibronectin-induced cell adhesion pre-incubated for 30 mins
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 247.25, ALogP 1.21, HBA 3, HBD 1, PSA 74.68, QED 0.64
Compound (SMILES): CCCc1nn(C)c2c(NCc3ccc(Cl)cc3)nc(/C=C/c3ccco3)nc12
InChIKey: OAYDLJCVGXGHNU-VAWYXSNFSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in LPS-stimulated mouse RAW 264.7 cells preincubated for 1 hr followed by LPS-stimulation and measured after 6 hrs by fluorescence based assay
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 407.91, ALogP 5.34, HBA 6, HBD 1, PSA 68.77, QED 0.45
Compound (SMILES): CC#CCc1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O
InChIKey: HWHCSQMEOGVUSS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 288.31, ALogP 2.13, HBA 4, HBD 1, PSA 73.95, QED 0.73
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O
InChIKey: PUVKGPZSIXXEIR-BJDAFJLYSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 2985.66
Compound (SMILES): Cc1ccc(C(=O)c2cn(CC[N+]3(C)CCOCC3)c3ccccc23)c2ccccc12.[I-]
InChIKey: QSMVCWNBZZWGDO-UHFFFAOYSA-M
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 4174 nM (pChEMBL 5.380000114440918)
Descriptors: MW 413.54, ALogP 4.81, HBA 3, HBD 0, PSA 31.23, QED 0.35
Compound (SMILES): COc1ccccc1Cc1ccc(-c2csc(N)n2)cc1
InChIKey: MKMMUGLJSYEIOZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of of N-terminal (His)6 and Xpress-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in aminopeptidase activity by measuring p-nitroanilide release using L-Alanine-p-nitroanilide incubated for 10 mins by UV plate reader based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 296.4, ALogP 3.99, HBA 4, HBD 1, PSA 48.14, QED 0.79
Compound (SMILES): Cn1c(Oc2ccc(-c3ccc(Cl)cc3)cc2)cc(=O)n(O)c1=O
InChIKey: WVQNVPZFGSIBJX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 344.75, ALogP 2.9, HBA 6, HBD 1, PSA 73.46, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
InChIKey: KJOWEZOEOWJCON-OSQUNABVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in CHO-K1 cells assessed as cAMP induction by FRET assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 3656.07
Compound (SMILES): CCOC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: GZTBIHKOACDZKW-MRXNPFEDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 15891 nM (pChEMBL 4.800000190734863)
Descriptors: MW 505.04, ALogP 4.75, HBA 6, HBD 1, PSA 94.47, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(C4CC4)c3)n[nH]c2c1
InChIKey: ZEOWTGPWHLSLOG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 501.51, ALogP 7.01, HBA 4, HBD 2, PSA 75.6, QED 0.27
Compound (SMILES): CNC(=O)c1ccc2nc(C(O)(c3ccccc3F)c3ccccc3F)n(C)c2c1
InChIKey: AGXRQCFQADTNDS-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 407.42, ALogP 3.5, HBA 4, HBD 2, PSA 67.15, QED 0.54
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(CN2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIKey: YGYRFKPADNOZGF-OAZHBLANSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 598.54, ALogP 4.42, HBA 6, HBD 4, PSA 122.46, QED 0.26
Compound (SMILES): OCC(NCc1nc2c(OCC3CCCCC3)cccc2[nH]1)c1ccccc1
InChIKey: HUNCTOSXTYHEHJ-UHFFFAOYSA-N
Target: Interleukin-5 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P21183
Assay: Inhibition of IL-5 receptor in mouse pro-B Y16 cells assessed as decrease in mIL-5 dependent cell proliferation after 48 hrs in presence of 3 units/ml mIL-5 by WST-1 assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.5, ALogP 4.35, HBA 4, HBD 3, PSA 70.17, QED 0.54
Compound (SMILES): CN(C1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1)S(C)(=O)=O
InChIKey: ALFGGTAMJAANKH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 504.64, ALogP 1.03, HBA 11, HBD 1, PSA 130.67, QED 0.52
Compound (SMILES): CCOc1cc(C(O)(CCN(C)C)C(c2cc3cc(Br)ccc3nc2OC)c2ccnc(OC)c2OC)cc(OC(C)C)n1
InChIKey: SWAWWEBMPKQXLR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp electrophysiology assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 669.62, ALogP 5.97, HBA 10, HBD 1, PSA 108.29, QED 0.17
Compound (SMILES): CCOP(=O)(CCN1CCCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1)OCC
InChIKey: SDWBKVMUQDYXRL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 551.02, ALogP 5.45, HBA 9, HBD 0, PSA 77.77, QED 0.29
Compound (SMILES): COc1cnc(-c2ccncc2)nc1NC(C)C
InChIKey: OYKFZCLGCVYHFQ-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 244.3, ALogP 2.37, HBA 5, HBD 1, PSA 59.93, QED 0.89
Compound (SMILES): CC(C)c1c(N2CCCCC2)[nH]c2c(C#N)cnn2c1=O
InChIKey: ZDLWLESJKNESAT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 285.35, ALogP 2.01, HBA 5, HBD 1, PSA 77.19, QED 0.92
Compound (SMILES): CCOP(=O)(OCC)C1(c2ccccc2)N=CC2C(=O)N(c3ccc(OC)cc3)C(=O)C21
InChIKey: GZQYNRDGSMATOB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 456.44, ALogP 4, HBA 7, HBD 0, PSA 94.5, QED 0.44
Compound (SMILES): CC(=O)NC1CC/C=C\CCCC(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: GOMJIAODEPJEBG-UKLHPZJMSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1906.23
Compound (SMILES): CC(NC/N=C/C1=CCNCC1)c1ccc2ncccc2c1.Cl
InChIKey: BEMFQKFFPHNUSK-BGDWDFROSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 15.19 nM (pChEMBL 7.820000171661377)
Descriptors: MW 294.4, ALogP 2.83, HBA 4, HBD 2, PSA 49.31, QED 0.83
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: GICSNKOUACSLDL-BZNBEGEMSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1641.9