lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCN1C(=O)C2C3c4ccccc4C(c4cc(Cl)ccc43)C2C1=O
InChIKey: GFRHFFLFCWZVNO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 407.94, ALogP 5.5, HBA 2, HBD 0, PSA 37.38, QED 0.47
Compound (SMILES): Cl.Nc1cccc(Cl)c1C(=O)NCC1(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)CCCCC1
InChIKey: CWGADQUJMIALIF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter-2 expressed in HEK293 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 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 505.08, ALogP 3.5, HBA 5, HBD 2, PSA 95.74, QED 0.56
Compound (SMILES): O=C(O)c1ccc(Br)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1
InChIKey: ARGCZAMLVSKEHU-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant human C-terminal His6-tagged ERAP1 expressed in baculovirus infected BTA-TN-5B1-4 insect cells using WRCYEKMALK as substrate measured after 10 mins by LC-MS analysis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 507.33, ALogP 4.96, HBA 4, HBD 2, PSA 86.71, QED 0.6
Compound (SMILES): [2H]C([2H])(Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O)c1cnc(N)nc1
InChIKey: HHULADAVMILGEX-UAMWNHNGSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 <= 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 437.28, ALogP 2.77, HBA 8, HBD 2, PSA 118.64, QED 0.7
Compound (SMILES): CC[C@](CO)(c1ccc(Cl)cc1)n1ncc2c(NS(C)(=O)=O)cccc21
InChIKey: MFVGPPNQHPWGHH-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by gel filtration assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 393.9, ALogP 3.21, HBA 5, HBD 2, PSA 84.22, QED 0.67
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nc2cc(C(=O)OC)ccc2o1
InChIKey: SIRUESMRMAUACO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 expressed in human CAL1 cells assessed as reduction in SDF1alpha-induced intracellular calcium ion concentration preincubated for 45 mins followed by SDF1alpha addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.54, ALogP 5.27, HBA 8, HBD 1, PSA 110.03, QED 0.28
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)NCC(F)(F)F)s2)cc1-c1ccc2c(c1)CCNC2=O
InChIKey: VJZAIUGFJVKKLA-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 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 446.45, ALogP 3.64, HBA 5, HBD 3, PSA 97.11, QED 0.57
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(N4CCNCC4)nc3)c(O)cc2Br)C1=O
InChIKey: KCMYMTKXMXKFOK-IDUWFGFVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 506.38, ALogP 2.6, HBA 9, HBD 2, PSA 107.89, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)C3CCN(Cc4ccc(F)cc4Cl)CC3)sc2-c2ccc(C)cc2)cc1
InChIKey: FMAFUXOIISRRLB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.1, ALogP 7.74, HBA 4, HBD 1, PSA 45.23, QED 0.28
Compound (SMILES): C[C@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)c21
InChIKey: UHCMUGYUWQCODZ-INIZCTEOSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full length GST-tagged CDK6 (1 to 326(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 436.54, ALogP 3.66, HBA 8, HBD 1, PSA 75, QED 0.67
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: WGLOAACVPHQWFB-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant MDMX (18 to 111 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 582.48, ALogP 6.37, HBA 4, HBD 3, PSA 111.73, QED 0.19
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(CN3CCCC3)c3ccccc32)cc1
InChIKey: MMKIXMJBZVVFRQ-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of dye-labeled tracer binding to HDAC10 (unknown origin) transfected in human HeLa cells measured after 2 hrs by nano-luciferase reporter gene-based BRET assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 349.43, ALogP 3.4, HBA 4, HBD 2, PSA 57.5, QED 0.55
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cc(-c3cccnc3)[nH]n2)C1
InChIKey: HCGZNXDPBZKYNW-LLVKDONJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 282.31, ALogP 0.76, HBA 5, HBD 2, PSA 97.7, QED 0.81
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2F)c(F)c1
InChIKey: ZITOLDZHQBEJCO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 449.46, ALogP 3.96, HBA 6, HBD 2, PSA 95.06, QED 0.48
Compound (SMILES): Cc1ccc(C(P(=O)(O)O)S(=O)(=O)CC(=O)NO)cc1
InChIKey: BULHMCQXTNNNEM-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli
UniProt: W8T2T2
Assay: Inhibition of recombinant Escherichia coli IspC expressed in Escherichia coli M15 using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 323.26, ALogP 0.09, HBA 5, HBD 4, PSA 141, QED 0.34
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(C(=O)CCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@@H](O)C[C@@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: HLFLODKZIGYHNR-YFXVFWABSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human wild-type partial length EGFR L858R mutant (R669 to V1011 residues) expressed in bacterial expression system by kinomescan assay
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1056.75
Compound (SMILES): N#CN1CCCC(NC(=O)Nc2cccc(Cc3ccccc3)c2)C1
InChIKey: OHWUDYBKDWTGNZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 3.34, HBA 3, HBD 2, PSA 68.16, QED 0.84
Compound (SMILES): Cn1ccc2ccc(-c3cc(Nc4cnccc4C(=O)NC4CCNC(=O)C4)cc4nccnc34)cc21
InChIKey: XGCRBZXEACAZHB-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human HCT116 cell lysates assessed as reduction in glycolytic-flux induced fructose-2,6-bisphosphate formation using fructose-6-phosphate as substrate treated with cells prior to glucose stimulation followed by PFK1 and substrate addition and measured at 0.5 mins interval for 45 mins
Measurement: IC50 = 56450 nM (pChEMBL 4.25)
Descriptors: MW 491.56, ALogP 3.94, HBA 7, HBD 3, PSA 113.83, QED 0.34
Compound (SMILES): OC[C@H]1O[C@@H]2SC(N3CCC(F)CC3)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIKey: NEYARWDKOKYQKO-ISUQUUIWSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 306.36, ALogP -0.67, HBA 7, HBD 3, PSA 85.52, QED 0.6
Compound (SMILES): Cl.NOC(c1ccccc1)c1ccc(Cl)cc1Cl
InChIKey: NJJSJNMGOHDNGX-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) using L-tryptophan as substrate by spectrophotometric method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 268.14, ALogP 3.97, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccc(N3CCCCC3)cc1c2=O
InChIKey: DCMJYRYVAMKYLN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of C-terminal His6-tagged human IDO2 (14 to 420 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in conversion of L-tryptophan to N-formyl kynurenine using L-tryptophan as substrate after 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 40090 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.37, ALogP 3.06, HBA 5, HBD 0, PSA 55.2, QED 0.53
Compound (SMILES): O=C(c1cccc(Cl)c1)c1c[nH]c(C(=O)NCc2ccncc2)c1
InChIKey: ORSGYOTULHHETO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant N-terminal GST-tagged full length human p38alpha expressed in Escherichia coli cells assessed as substrate phosphorylation using Ulight-MBP peptide as substrate incubated for 1 hr by LANCE assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 339.78, ALogP 3.22, HBA 3, HBD 2, PSA 74.85, QED 0.7
Compound (SMILES): O=C(c1cnn(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(S(=O)(=O)c2ccccc2)CC1
InChIKey: JETBIMSLNSMYFH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 469.55, ALogP 2.25, HBA 8, HBD 1, PSA 118.02, QED 0.49
Compound (SMILES): Cl.Cl.O=C(Nc1cnc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: CLGSCOKRJWNWGQ-LXTBHBSOSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 574.6, ALogP 5.57, HBA 6, HBD 3, PSA 84.51, QED 0.26
Compound (SMILES): CCN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1c1cc(Cl)ccc1OC.Cl
InChIKey: UAFZANNHBIFIBH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 471.07, ALogP 5.75, HBA 6, HBD 0, PSA 43.18, QED 0.26
Compound (SMILES): Cc1ccc2c(c1)C1=NCCN1C(=S)S2
InChIKey: NOYKRSRQTIQQCU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 234.35, ALogP 2.45, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(Cc4cccc(OCCCO[N+](=O)[O-])c4)CC3)cc2oc1=O
InChIKey: XOEFPFRIFYUXTJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cell microsomes using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 496.56, ALogP 4.68, HBA 8, HBD 0, PSA 104.28, QED 0.16
Compound (SMILES): C[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(n3cc(-c4ccccc4)c4c(Nc5ccccc5)ncnc43)C[C@@H]12
InChIKey: OLGBAZTXCHENFM-PIGKDAHTSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase assessed as effect on reduced nicotinamide-adenine dinculeotide appearance using inosine as substrate in presence of NAD, ATP incubated for 4 hrs by IMPDH based coupled enzymatic assay based non-isotopic method
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 412.49, ALogP 3.93, HBA 6, HBD 3, PSA 83.2, QED 0.47
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3cccc(F)c32)cc1
InChIKey: IUHZJIRXCFINGV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat LBD (unknown origin) using fluorescein-D22 co-activator peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 428.25, ALogP 6.01, HBA 3, HBD 1, PSA 59.3, QED 0.41
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CC(C)CN(Cc2ccc(C(=O)O)cc2)C3=O)cc(C)c1Cl
InChIKey: XKZQRWVWFSZFAU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 687.67, ALogP 8.58, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): O=C(c1ccc(-c2ccccc2Cl)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIKey: PAIVDRXUSLYHKL-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human UT2 receptor expressed in HEK293-aeq cells assessed as inhibition of U2-induced intracellular calcium mobilization preincubated for 15 mins followed by U2 addition by luminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 514.45, ALogP 5.34, HBA 5, HBD 1, PSA 57.95, QED 0.48
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCc4cn[nH]c4C3)c2C)n1
InChIKey: JDOBFCZKHLHIFS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 339.36, ALogP 0.49, HBA 6, HBD 2, PSA 112.56, QED 0.71
Compound (SMILES): O=C(Nc1ccc(/C=C/c2nc3ccccc3s2)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: NZUFTXJZMDUVGI-KPKJPENVSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH preincubated for 10 mins followed by PHOME substrate addition and measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 440.36, ALogP 7.42, HBA 3, HBD 2, PSA 54.02, QED 0.35
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccncc3)c2)[C@@H](c2ccc(F)cc2)O1
InChIKey: OXKGAMRDQMRBHC-WOJBJXKFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5A transfected in HEK293 cell membranes after 60 mins by microbeta liquid scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 359.36, ALogP 3.54, HBA 4, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)C(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](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: SRFFJWSOLVGZHE-OCHFAZCCSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 20.16 nM (pChEMBL 7.699999809265137)
Descriptors: MW 3292.7
Compound (SMILES): CCOCn1c(C(=O)c2ccc(-c3ccccc3)cc2)cc(=O)n(O)c1=O
InChIKey: STYDCUUBPOWGBX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase polymerase using deoxynucleotide triphosphates and 18 nucleotide DNA primer annealed to 100 nucleotide DNA template after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.37, ALogP 2.14, HBA 7, HBD 1, PSA 90.53, QED 0.53
Compound (SMILES): C/C(=N\NC(=O)c1nc(N)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccc(N2CCOCC2)cc1
InChIKey: RECXJFPRZAJTIQ-AFUMVMLFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 484.54, ALogP 0.49, HBA 10, HBD 3, PSA 170.82, QED 0.33
Compound (SMILES): CCn1cc(-c2ccc(F)cc2)c(=O)c2c(Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)c(F)c3)nccc21
InChIKey: QHFDSDLYUFSYMZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant MET kinase domain (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 553.57, ALogP 6.64, HBA 7, HBD 2, PSA 98.14, QED 0.22
Compound (SMILES): COc1ccc(C(=O)c2sc3nc(C)cc(C)c3c2N)cc1
InChIKey: HHOUCPXRHDFDGG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 312.39, ALogP 3.73, HBA 5, HBD 1, PSA 65.21, QED 0.75
Compound (SMILES): CN1C(=O)c2cccc3c(NS(=O)(=O)c4cccnc4)ccc1c23
InChIKey: HQXATBAWDPRBET-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD2 (349 to 460 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 13675 nM (pChEMBL 4.860000133514404)
Descriptors: MW 339.38, ALogP 2.63, HBA 4, HBD 1, PSA 79.37, QED 0.8
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(F)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: AHSHLCHRUOLDSB-VQHVLOKHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 540.6, ALogP 5.42, HBA 8, HBD 2, PSA 112.4, QED 0.24
Compound (SMILES): NC(=O)c1cnc2ccc(-c3cccnc3)cc2c1NC1CCCC1
InChIKey: UBFGOBLWCVBCBP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in Chk1 phosphorylation at Ser-345 residue after 60 mins in presence of 4-nitroquinoline-1-oxide by Hoechst 33258 staining based plate reader analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 332.41, ALogP 3.75, HBA 4, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): COc1cc(OCc2cccc(-c3cccc(COc4ccc(CN[C@H](CO)C(=O)O)c(OCc5cncc(C#N)c5)c4)c3C)c2C)ccc1CN[C@H](CO)C(=O)O
InChIKey: RHTFKMFRAYRFAI-XRSDMRJBSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PDL1 expressed in CHO-K1 cells co-expressing aAPC assessed as reduction in PDL1 interaction with human PD1 expressed in Jurkat T cells incubated for 18 hrs by Bio-Glo reagent based luminescence assay
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 790.87, ALogP 5.05, HBA 12, HBD 6, PSA 212.72, QED 0.06
Compound (SMILES): CC[C@H]1c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2Oc2ccc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3c21
InChIKey: OOFWPMVWFVUFGQ-HNQOAHQDSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 845.01, ALogP 8.36, HBA 9, HBD 4, PSA 183.87, QED 0.1
Compound (SMILES): N#CCOc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: WWQYFWNNAFDIPN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.36, ALogP 2.03, HBA 8, HBD 1, PSA 111.23, QED 0.6
Compound (SMILES): CC(C)COc1cccc(C(=O)NNS(=O)(=O)c2ccccc2F)c1
InChIKey: RBXWYSUOEOZUFD-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 15 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 366.41, ALogP 2.48, HBA 4, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(Cc2ccccc2)nn1
InChIKey: SUMLGNXNNUFULV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR T790M/L858R double mutant (696 to end residues) expressed in baculovirus infected sf21 cells using poly(Glu, Tyr) 4:1 as substrate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 529.96, ALogP 5.51, HBA 8, HBD 2, PSA 106.85, QED 0.24
Compound (SMILES): O=C1COc2ccc(-c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1c1ccc(Cl)cc1
InChIKey: IHAODVCPDZGDPI-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.96, ALogP 6, HBA 4, HBD 1, PSA 75.71, QED 0.36
Compound (SMILES): C=CC(=O)NCc1ccc(Nc2nc(Nc3ccccc3C(=O)NC)c3cc[nH]c3n2)c(OC)c1
InChIKey: XXVNXOABVWEYIY-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 using tubulin as substrate measured after 4 hrs by [gamma-32P]-ATP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.52, ALogP 3.62, HBA 7, HBD 5, PSA 133.06, QED 0.24
Compound (SMILES): C=CCN1CC#CCN(NC(=O)[C@H](C)N)S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)CCCC1
InChIKey: UDQBGEJDNBTHJK-XNCRXQDQSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of [125I]-Tyr-Bpa-Ala-hexarelin from rat CD36 receptor in heart tissue membrane incubated for 60 mins by competitive receptor binding assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 991.19, ALogP 0.68, HBA 10, HBD 10, PSA 298.84, QED 0.07
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)C3(CC3)CNC4=O)n2)cc1
InChIKey: WJNAMXKXGOXOEW-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 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 475.57, ALogP 2.95, HBA 6, HBD 2, PSA 118.28, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(N2CC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1)C1CCCCC1
InChIKey: DHTUDUJUVDDGLA-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 575.86, ALogP 6.17, HBA 5, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): C=CC(=O)N(C)c1cc(Oc2ccccc2OCCn2ccc(=O)[nH]c2=O)c(C)c2cc(C#N)ccc12
InChIKey: OFTCTICPJPOVAI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase Y181C mutant
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 496.52, ALogP 3.89, HBA 7, HBD 1, PSA 117.42, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1-c1ccc(F)cc1.Cl
InChIKey: IUDVHIMZNOURCB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by luminescence based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 425.53, ALogP 3.25, HBA 6, HBD 1, PSA 94.3, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCC(O)C2)ccc1C
InChIKey: NVVMUQZCIADBFK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of cathepsin C in human U937 cells using H-Gly-Phe-AFC as substrate preincubated for 4 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 572.71, ALogP 4.77, HBA 9, HBD 3, PSA 102.43, QED 0.31
Compound (SMILES): Cc1cc(N)nc(CCc2c(F)ccc(CCCN(C)C)c2F)c1
InChIKey: MXQLPMXQTGKLHB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 333.43, ALogP 3.53, HBA 3, HBD 1, PSA 42.15, QED 0.84
Compound (SMILES): CS(=N)(=O)CC(=O)NCCSc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: DIMXYAVLHCBXKO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in interferon-gamma-induced human SKOV3 cells assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 24 hrs by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 495.36, ALogP 2.1, HBA 9, HBD 4, PSA 153.56, QED 0.11
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)cc2)CC1c1cccc(OS(N)(=O)=O)c1
InChIKey: AXPZCNBXQRVLIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 373.43, ALogP 2.27, HBA 5, HBD 1, PSA 102.06, QED 0.89
Compound (SMILES): CC[C@H](Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1
InChIKey: IZFPWSRDXPTRBZ-KRWDZBQOSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use of the cell permeable, sodium sensitive dye ANG2 to quantify sodium ion influx through sodium channels which are maintained in an open state by use of sodium channel modulators. This high throughput sodium influx assay allows for rapid profiling and characterization of sodium channel blockers.In general, Trex HEK293 cells were stably transfected with an inducible expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit and with an expression vector containing full length cDNA coding for the β1-subunit. Sodium channel expressing cell lines were induced with tetracycline (1 μg/mL) and plated on 384-well PDL-coated plates at a density of 25K-30K cells/well in culture media (DMEM, containing 10% FBS and 1% L-glutamine). After overnight incubation (37° C., 5% CO2), culture media was removed and cells were loaded with 5 uM ANG2 dye for 1-1.5 h in Buffer 1 (155 mM NMDG, 5 mM KCl, 2 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 10 mM glucose, adjusted with Tris to pH 7.4). Access dye was removed and cells were incubated with test compounds for 1 hr in buffer 1 containing sodium channel modulator(s) at room temperature. Hamamatsu FDSS μCell was used to perform a 1:1 addition of Na/K challenge buffer (140 mM NaCl, 20 mM HEPES, 1 mM CaCl2, 15 mM KCl, 1 mM MgCl2, 10 mM glucose, adjusted with Tris to pH 7.4) and simultaneously read plates at excitation wavelength of 530 nm and emission wavelength set at 558 nm. Percent inhibition of sodium ion influx was calculated for each test compound at each test concentration to determine the IC50 values.
Measurement: IC50 = 1169 nM (pChEMBL 5.929999828338623)
Descriptors: MW 373.5, ALogP 4.51, HBA 5, HBD 2, PSA 71.09, QED 0.64
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(Cl)c(F)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: QZPMWLDKXQPVRC-AATRIKPKSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 1255 nM (pChEMBL 5.900000095367432)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): O=C(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1C(F)(F)F
InChIKey: QEYWDPAMQNDXPO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: In Vitro BTK Kinase Assay: The purpose of the BTK in vitro assay is to determine compound potency against BTK through the measurement of IC50. Compound inhibition is measured after monitoring the amount of phosphorylation of a fluorescein-labeled polyGAT peptide (Invitrogen PV3611) in the presence of active BTK enzyme (Upstate 14-552), ATP, and inhibitor. The BTK kinase reaction was done in a black 96 well plate (costar 3694). For a typical assay, a 24 μL aliquot of a ATP/peptide master mix (final concentration; ATP 10 μM, polyGAT 100 nM) in kinase buffer (10 mM Tris-HCl pH 7.5, 10 mM MgCl2, 200 μM Na3PO4, 5 mM DTT, 0.01% Triton X-100, and 0.2 mg/ml casein) is added to each well. Next, 1 μL of a 4-fold, 40× compound titration in 100% DMSO solvent is added, followed by adding 15 uL of BTK enzyme mix in 1× kinase buffer (with a final concentration of 0.25 nM). The assay is incubated for 30 minutes before being stopped with 28 μL of a 50 mM EDTA solution. Aliquots (5 μL) of the kinase reaction are transferred to a low volume white 384 well plate (Corning 3674), and 5 μL of a 2× detection buffer (Invitrogen PV3574, with 4 nM Tb-PY20 antibody, Invitrogen PV3552) is added. The plate is covered and incubated for 45 minutes at room temperature. Time resolved fluorescence (TRF) on Molecular Devices M5 (332 nm excitation; 488 nm emission; 518 nm fluorescein emission) is measured. IC50 values are calculated using a four parameter fit with 100% enzyme activity determined from the DMSO control and 0% activity from the EDTA control.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 480.49, ALogP 6, HBA 4, HBD 3, PSA 85.94, QED 0.33
Compound (SMILES): COc1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)CF)c1
InChIKey: PTAGFWOSWHHYHZ-SFHVURJKSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using His-GATE-16-GST as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 372.4, ALogP 1.69, HBA 4, HBD 2, PSA 84.5, QED 0.7
Compound (SMILES): CC(C)(C)CCN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
InChIKey: PIRLAUBBKPYIDZ-KESTWPANSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant SMYD3 (unknown origin) transfected in human HEK293 cells assessed as reduction in MEKK2 methylation incubated for 24 hrs by cellular mechanistic assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 494.7, ALogP 3.66, HBA 6, HBD 2, PSA 104.54, QED 0.54
Compound (SMILES): N#Cc1cccc(-c2ccc3nc(C(=O)N[C@@H]4CCN(C#N)C4)cn3c2)c1
InChIKey: MPAJMRDYWTXZHS-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 356.39, ALogP 2.16, HBA 6, HBD 1, PSA 97.22, QED 0.73
Compound (SMILES): O=C1COc2ccc(-c3ccc(O)cc3)cc2N1C1CCCCC1
InChIKey: ISWVSBGBVKETCX-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 323.39, ALogP 4.12, HBA 3, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NCCC[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)NCCC[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: CJFVEKKWSHDQON-ZWGSTEJASA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at Y4R in human HEK293T cells assessed as increase in beta-arrestin recruitment incubated for 30 mins by Hoechst 33342 dye based fluorescence analysis
Measurement: EC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 2408.89
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)N3CC[C@H]4OCCC[C@@]4(Cc4ccccc4)C3)cc2c1
InChIKey: CTTVZPBVFZMZGK-MAYWEXTGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using rhodamine-tagged APP peptide Swedish mutant substrate preincubated for 20 mins followed by substrate addition by red-shifted fluorescence-quenching assay relative to control
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 533.72, ALogP 6.61, HBA 4, HBD 1, PSA 68.45, QED 0.3
Compound (SMILES): CN1CCC(c2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CC3)CC1
InChIKey: BDHGPAIGJFULDV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human recombinant dopamine D3 receptor expressed in CHO-K1 cells incubated for 120 mins by liquid scintillation counting analysis
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 356.49, ALogP 3.25, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)/C=C/c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: QAWGFAOGPTXFLN-ANMLQGLPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 90.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 365.39, ALogP 3.53, HBA 5, HBD 2, PSA 92.7, QED 0.44
Compound (SMILES): COc1cccc(OC)c1-c1cccc(Nc2cc(=O)n(O)c(=O)n2C)c1
InChIKey: GUXSYJHUMIWGHQ-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 DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 369.38, ALogP 2.21, HBA 8, HBD 2, PSA 94.72, QED 0.67
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(O)c(C(=O)O)c2)o1
InChIKey: KQFXPMDLKBVKFX-OAHLLOKOSA-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-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 461.47, ALogP 2.2, HBA 7, HBD 5, PSA 169.41, QED 0.1
Compound (SMILES): Cc1c(C(=O)N2CCN(C3CC3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: NXFSJKOPOYXWEJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 368.44, ALogP 0.67, HBA 6, HBD 1, PSA 87.12, QED 0.86
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2)C2=C(CCCC2=O)N1
InChIKey: JNHQFAUXLXICSB-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 372.47, ALogP 4.6, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): CC(C)(C)c1cc(-c2ccc(CC(=O)O)cc2)cc(C(C)(C)C)c1
InChIKey: GFJZNFKZHVQMPK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at Gal4-LBD fused RXRbeta (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 324.46, ALogP 5.58, HBA 1, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(OCOC(C)=O)OCOC(C)=O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: DWWMNBWBWLGDNW-KAYWLYCHSA-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 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 697.68, ALogP 3.86, HBA 13, HBD 3, PSA 209.24, QED 0.03
Compound (SMILES): O=C(NO)c1ccc(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIKey: MPRCLKOXHHCIRF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 701.59, ALogP 6.55, HBA 5, HBD 2, PSA 107.02, QED 0.11
Compound (SMILES): Cn1cc(-c2ccc3nc(C(=O)N[C@@H]4CCN(C#N)C4)cn3c2)cn1
InChIKey: IEKJTQZFBHSDSZ-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 335.37, ALogP 1.02, HBA 7, HBD 1, PSA 91.25, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc(F)cc1)CC2
InChIKey: BHCFMOBCNHFBGR-HEVIKAOCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium accumulation preincubated for 5 mins followed by capsaicin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 = 68500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 600.66, ALogP 6.71, HBA 5, HBD 0, PSA 60.47, QED 0.25
Compound (SMILES): COc1ccc(-n2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)cn2)cc1
InChIKey: DLQGJSJCKSEPHH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of bFGFR (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 26470 nM (pChEMBL 4.579999923706055)
Descriptors: MW 482.95, ALogP 4.59, HBA 6, HBD 2, PSA 102.32, QED 0.4
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCN4CCN(C)CC4)cc3OCCO)nc2N1C1CCCC1
InChIKey: MVOGKCYGDBWOLZ-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of recombinant human GST-tagged PLK3 (58 to 340 residues) expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 1351 nM (pChEMBL 5.869999885559082)
Descriptors: MW 580.73, ALogP 2.07, HBA 10, HBD 3, PSA 126.4, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: GFROROPOILTMCL-FMURTQEGSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1177.88
Compound (SMILES): CC[C@H](C#N)C1CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)CC1
InChIKey: LWKYQRRASVTRKX-CQSZACIVSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 394.48, ALogP 2.15, HBA 6, HBD 1, PSA 107.67, QED 0.85
Compound (SMILES): CCC(CC)COc1c(C(N)=O)cnc2ccc(-c3cccnc3)cc12
InChIKey: FBASSETWBJFREY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 349.43, ALogP 4.21, HBA 4, HBD 1, PSA 78.1, QED 0.69
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)c1ccccc1
InChIKey: FATAPRQFXGZRGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 475.39, ALogP 2.46, HBA 5, HBD 2, PSA 123.4, QED 0.6
Compound (SMILES): COC[C@H]1C[C@@H](c2nc3ccc4cc5c(cc4c3[nH]2)OCc2cc(-c3cnc([C@@H]4C[C@H](C)CN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-5)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIKey: QRKFUUOTBBROJV-SORRNWNHSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2b MD2b-1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.166 nM (pChEMBL 9.779999732971191)
Descriptors: MW 849, ALogP 6.87, HBA 10, HBD 4, PSA 193.1, QED 0.11
Compound (SMILES): O=C(OCc1ccc2c(c1)OCO2)N(c1ccccc1)C1CN2CCC1CC2
InChIKey: UKIPQWNRWJEJMN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 380.44, ALogP 3.65, HBA 5, HBD 0, PSA 51.24, QED 0.81
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2cc(F)c(F)c(F)c2)n(C)c1=O
InChIKey: MUHRBGXNPOMMBL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB603 from recombinant human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.34, ALogP 1.26, HBA 7, HBD 0, PSA 65.06, QED 0.63