lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: BUWBRTXGQRBBHG-RUXDESIVSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human M07E cells assessed as reduction of IFN alpha stimulated STAT phosphorylation preincubated for 30 mins followed by IFN alpha stimulation and measured after 15 mins by flow cytometry method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: BUWBRTXGQRBBHG-RUXDESIVSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human blood assessed as reduction of IL-2 stimulated STAT phosphorylation preincubated for 30 mins followed by IL-2 stimulation and measured after 15 mins by flow cytometry method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)N[C@@H](CC(N)=O)C(=O)NNC(=O)[C@@H](N)CO)C(=O)O
InChIKey: NJASRIPIAOCWFU-LKXGYXEUSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP73
Assay: Inhibition of mouse PDL1 in mouse splenocytes assessed as rescue of splenocyte effector function
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 378.34, ALogP -5.17, HBA 8, HBD 9, PSA 246.2, QED 0.17
Compound (SMILES): CC(C)(CS(=O)(=O)c1ccc(-c2ccc(F)cc2F)cc1)C(=O)N[C@H](C#N)CC(N)=O
InChIKey: IWBRTOLFTPCBJH-HNNXBMFYSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC as substrate measured for every 2 mins for 60 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 449.48, ALogP 2.32, HBA 5, HBD 2, PSA 130.12, QED 0.64
Compound (SMILES): N=C(N)NCCCCCCCCN(CCCCCCCCNC(=N)NCC1CC1)C(=O)N(CCCCCCCCNC(=N)N)CCCCCCCCNC(=N)NCC1CC1
InChIKey: VMIMWAHXYZOQRS-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin assessed as dissociation constant after 30 mins by fluorescence-based assay
Measurement: Kd = 23270 nM (pChEMBL 4.630000114440918)
Descriptors: MW 845.33, ALogP 7.09, HBA 5, HBD 12, PSA 243.17, QED 0.02
Compound (SMILES): COc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2cncc(Cl)c2)cc1)C1CCCC1
InChIKey: OYJBFVTYWPIZAE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 493, ALogP 6.34, HBA 4, HBD 2, PSA 88.52, QED 0.36
Compound (SMILES): CNC(=O)CN1CCN(c2cc3c(cc2NC(=O)c2cnn4cccnc24)CC(C)(C)O3)CC1
InChIKey: OYJOFPBPKNJFOC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant full length His6-tagged IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 90 mins by fluorescence polarisation assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 463.54, ALogP 1.56, HBA 8, HBD 2, PSA 104.1, QED 0.59
Compound (SMILES): O=C(Nc1nc(-c2ccc(O)cc2)c(Cc2ccc([N+](=O)[O-])cc2)s1)c1ccc(O)c(O)c1
InChIKey: MWCXOHJZHKGIIP-UHFFFAOYSA-N
Target: Phospholipid transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P55058
Assay: Inhibition of PLTP in plasma (unknown origin) assessed as reduction in phospholipid transfer from phospholipid liposome to HDL measured after 1 hr
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 463.47, ALogP 4.68, HBA 8, HBD 4, PSA 145.82, QED 0.18
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCCCC)C(=O)Cc2ccsc2)cc1
InChIKey: KYJBAUAYOPVQBC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as inhibition of LPS and ATP-induced IL-1beta production pre-stimulated with LPS for 4.5 hrs before compound addition with ATP for 30 mins by ELISA
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 573.18, ALogP 5.7, HBA 5, HBD 1, PSA 75.71, QED 0.19
Compound (SMILES): CC(=O)N1CCC(O)(c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)CC1
InChIKey: DJCHBKYFJVGZQO-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 472.51, ALogP 4.96, HBA 5, HBD 2, PSA 78.35, QED 0.56
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(-c6cncnc6)cc5)CC4)cn3)nccc12
InChIKey: JMAUMLMBIAXZPR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of N-terminal GST-tagged recombinant human KDM4B (1 to 500 residues) expressed in baculovirus infected Sf9 insect cells assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 478.56, ALogP 3.38, HBA 8, HBD 1, PSA 105.48, QED 0.4
Compound (SMILES): C=C[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1[C@@H](CO)C(=O)OC
InChIKey: JGKCGXVOATXMRM-CKNFYHOISA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHOK1 cells incubated for 16 hrs followed by forskolin-stimulation and measured after 2 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 354.45, ALogP 2.67, HBA 4, HBD 2, PSA 65.56, QED 0.65
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccc(-c2ccsc2)cc1
InChIKey: SOCNUUMMBQZFRK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from human dopamine D3 receptor expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 488.48, ALogP 6.05, HBA 4, HBD 1, PSA 35.58, QED 0.39
Compound (SMILES): CC(=O)NC(C)(C)C(=O)NC(C)(C)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](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O
InChIKey: XRFWXKUVLWYTHM-LNOJGDKOSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 1626.84
Compound (SMILES): Cl.O=c1c2c(F)cccc2[se]n1-c1cc(Cl)c(O)c2ncccc12
InChIKey: AGAWWTNAJXEAEE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 393.66
Compound (SMILES): CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cc2ncc(F)cc2C(N)=N1
InChIKey: CJWAUAHXWLTOSM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells expressing betaAPP assessed as reduction in amyloidbeta (1 to 40 residues) level incubated for 24 hrs by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 418.41, ALogP 3.06, HBA 6, HBD 2, PSA 117.05, QED 0.68
Compound (SMILES): CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCC(=O)NCC(=O)NCCCNC(=N)Nc3ccc4[nH]c5c(c4c3)C[C@@]3(O)[C@H]4Cc6ccc(O)c7c6[C@@]3(CCN4CC3CC3)[C@H]5O7)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIKey: JDGGWAITBYRVNA-UYKNXMGNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from recombinant human KOR transiently expressed in HEK293 cell membranes measured after 60 mins
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1267.54
Compound (SMILES): Cc1cccc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)s2)c1
InChIKey: OJVGDXINQGCGOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in CHO-RD-HGA16 cells co-expressing Galpha16 assessed as suppression of 100 nM CP55,940-induced calcium mobilization pre-incubated for 15 mins by Calcium 5 dye based FLIPR assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 342.85, ALogP 6.02, HBA 2, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): Cn1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: PIVDGSIZIIQIJE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at -60 mV holding potential by cell-based manual patch clamp electrophysiology method
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 461.58, ALogP 3.51, HBA 6, HBD 1, PSA 97.71, QED 0.75
Compound (SMILES): CC1Cc2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2CN1S(C)(=O)=O.O=C(O)C(F)(F)F
InChIKey: WSOTVBODCXRANT-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 517.55, ALogP 3.19, HBA 7, HBD 1, PSA 87.66, QED 0.56
Compound (SMILES): CC(C)(C)N1C(=O)C=C(c2cc3ccccc3n2S(=O)(=O)c2ccccc2)S1(=O)=O
InChIKey: VFAXKWMBZCMNTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.53, ALogP 3.19, HBA 6, HBD 0, PSA 93.52, QED 0.62
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3cccnc32)cc1
InChIKey: HRQSKMQSNCMRDZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 11150 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.44, ALogP 1.97, HBA 7, HBD 2, PSA 106.22, QED 0.37
Compound (SMILES): COc1ccc(N2CCN(C(=O)C(=O)Nc3ccc4[nH]c(=O)oc4c3)CC2)cc1
InChIKey: WXSVTYJVIMSXCL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B receptor in rat brain cerebral cortex membranes incubated for 120 mins by liquid scintillation counting method
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 396.4, ALogP 1.42, HBA 6, HBD 2, PSA 107.88, QED 0.65
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C1CCCCC1
InChIKey: BAPMZESGRJMZNL-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4 (1 to 303 residues)/cyclin D3 (1 to 292 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 546.67, ALogP 5.64, HBA 8, HBD 1, PSA 75, QED 0.32
Compound (SMILES): COc1cc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc(C(F)(F)F)c1
InChIKey: BBQUTCSXVDKLHE-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 417.39, ALogP 4.9, HBA 5, HBD 1, PSA 77.25, QED 0.65
Compound (SMILES): CC(C)(CCc1ccccc1)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: TZQPUNBWPSZOOO-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 369.47, ALogP 4.91, HBA 5, HBD 1, PSA 63.59, QED 0.52
Compound (SMILES): CC1(C)NC[C@H](CCCCCC(=O)C2CO2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RVHNCNVISIEAPB-WPYSJIMHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 512.65, ALogP 1.49, HBA 6, HBD 3, PSA 120.14, QED 0.34
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@@H]4CCCN4C(=O)c4c(F)cccc4F)O[C@@]3(C)[C@H]1C2
InChIKey: PAVBSWDLWJLUAM-DFVSYVKXSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 389.25
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1sc(N2CCOCC2)nc1-c1ccc([N+](=O)[O-])cc1
InChIKey: MOYRNOXDMXYBLN-MDZDMXLPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase1 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 451.51, ALogP 3.79, HBA 8, HBD 2, PSA 123.62, QED 0.25
Compound (SMILES): CCC(=O)N1CCC(Cn2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1
InChIKey: RGUQNSKUQAYWDB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 449.58, ALogP 4.47, HBA 7, HBD 1, PSA 86.27, QED 0.49
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCC(=O)O)ccc12
InChIKey: XJHNIAYTXFUNMO-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 306.27, ALogP 1.5, HBA 5, HBD 2, PSA 114.04, QED 0.8
Compound (SMILES): Cn1cc(C2CCN(C(=O)N[C@@H]3CCN(C#N)C3)C2)cn1
InChIKey: XANCKNDJDGAWCS-GLGOKHISSA-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 288.36, ALogP 0.47, HBA 5, HBD 1, PSA 77.19, QED 0.8
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)c2c(F)cccc21
InChIKey: DORUHWJKHRYKPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 359.44, ALogP 6.35, HBA 2, HBD 0, PSA 22, QED 0.29
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(CC(F)(F)F)n1
InChIKey: GDBKRNPVDKSRIA-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 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 365.32, ALogP 2.05, HBA 7, HBD 1, PSA 90.52, QED 0.75
Compound (SMILES): CN1CC/C=C/[C@H](OCCN2CC(F)C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)NS(=O)(=O)N(C)C)CC1=O
InChIKey: OGXMLSOGNJBRGK-IEFMCHJCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 0.05 nM biotin-Bim by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 802.41, ALogP 3.8, HBA 9, HBD 2, PSA 131.96, QED 0.4
Compound (SMILES): COc1cc(C(=O)N[C@@H]2CCN(C#N)C2)ccc1Nc1ncccn1
InChIKey: SFLXXHOKGMCFIS-CYBMUJFWSA-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 338.37, ALogP 1.51, HBA 7, HBD 2, PSA 103.17, QED 0.8
Compound (SMILES): CC(C)(C)Nc1cc(-c2ccncn2)nc2cnccc12
InChIKey: GMBDJMAWOMXCHX-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 279.35, ALogP 3.3, HBA 5, HBD 1, PSA 63.59, QED 0.78
Compound (SMILES): COc1ccc(C2CN(C(=O)C=C3CCN(C#N)C3)C2)cc1
InChIKey: MSTJQLWIQKLIBX-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 = 100 nM (pChEMBL 7)
Descriptors: MW 297.36, ALogP 1.73, HBA 4, HBD 0, PSA 56.57, QED 0.63
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4ccc(C(F)(F)F)cn4)CC3)n[nH]c2N1
InChIKey: HNXQXQMRFKVNKY-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 449.36, ALogP 3.3, HBA 5, HBD 3, PSA 94.14, QED 0.61
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](CCCCN)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: SIYZIMVQMAWNMV-GKRZNKTRSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2659.13
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](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: AREDDGPXLLUPJJ-VUASAVKBSA-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 2630.08
Compound (SMILES): CN1CCN(CCOc2cccc(Nc3nc(-c4ccc(Cl)cc4)cc(N4CCOCC4)n3)c2)CC1
InChIKey: CFILYOGDMSZPLI-UHFFFAOYSA-N
Target: Aminoacyl tRNA synthase complex-interacting multifunctional protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13155
Assay: Inhibition of AIMP2 DX2 isoform (unknown origin) expressed in human A549 cells incubated for 4 hrs by luciferase reporter gene assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 509.05, ALogP 4, HBA 8, HBD 1, PSA 65.99, QED 0.49
Compound (SMILES): Nc1nc(C(=O)Nc2cc(-c3ccc(OC4CCNC4)nc3)ccc2Cl)co1
InChIKey: QEXZBGZROVORBP-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 399.84, ALogP 2.97, HBA 7, HBD 3, PSA 115.3, QED 0.6
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)c(F)c1N
InChIKey: MVSMZQRRMPUGHI-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human Kv7.2/Kv7.3 expressed in CHO cells at holding potential of at -85 mV by whole cell patch clamp electrophysiology assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 371.33, ALogP 4.61, HBA 4, HBD 3, PSA 76.38, QED 0.53
Compound (SMILES): OC[C@H]1O[C@@H](n2c3ccoc3c3c(-c4cc5ccccc5o4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NYSJTIZDAYZWAX-HAXDFEGKSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human ADK using [3H]-adenosine as substrate after 20 mins by TLC scanner-based analysis relative to control
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 407.38, ALogP 2.2, HBA 9, HBD 3, PSA 126.91, QED 0.42
Compound (SMILES): CN(C)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1c1ccc(Cl)nc1
InChIKey: PFUCFUIXLXSIOO-XXSPCDMZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-methyllycaconitine from alpha7* nAChR in rat brain P2 membranes after 2.5 hrs by liquid scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 250.77, ALogP 3.18, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): C=CCOc1ccc(C(=O)/C=C/c2cc(CC=C)c(O)cc2OC)c(OC)c1
InChIKey: NEZPDCGZOFAAAE-DHZHZOJOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 380.44, ALogP 4.6, HBA 5, HBD 1, PSA 64.99, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)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](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: BCHZJMOAKFSAPL-SDWRPPRWSA-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 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 2461.9
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)C1=Nc2cccc(F)c2S(=O)(=O)N1c1ccccc1
InChIKey: ZMJWRMWUYMAFAD-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 437.46, ALogP 2.81, HBA 8, HBD 2, PSA 137.36, QED 0.64
Compound (SMILES): CCn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)NC3(CF)CC3)ccc21
InChIKey: HUMXMXKZASBHLD-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG in human HeLa cells assessed as induction of MMS-induced PAR chains preincubated for 1 hr followed by MMS addition and measured after 30 to 120 mins by Alexafluor 488-conjugated secondary antibody and Hoechst 33342 staining based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 435.48, ALogP 0.75, HBA 8, HBD 1, PSA 107.99, QED 0.59
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)NC(C)C)cnc12
InChIKey: WLGOWPBKWCEHSR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 418.46, ALogP 2.2, HBA 9, HBD 3, PSA 118.24, QED 0.44
Compound (SMILES): CCCC[C@@H](NC(=O)C1CC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](CCCC)NC(=O)C5CC5)s4)cc3)cc2)s1
InChIKey: KVDLLESMDCZMMU-RNATXAOGSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 821.13, ALogP 9.1, HBA 8, HBD 2, PSA 124.6, QED 0.11
Compound (SMILES): CCN(CC)C(=O)/C(C#N)=C(\NC)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: MLYGQFYNZIQRHT-RAXLEYEMSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 334.33, ALogP 1.33, HBA 7, HBD 3, PSA 139.73, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)NCCCN3CCOCC3)cc2-c2ccccc2)cc1
InChIKey: JVYWGVMKPCYLNB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 469.57, ALogP 1.64, HBA 7, HBD 2, PSA 119.55, QED 0.48
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: FRVQCWATFMWFOM-IKXQUJFKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 441.58, ALogP 4.08, HBA 4, HBD 4, PSA 95.83, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIKey: JKGXJVABIGLWCA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant CSF1R (unknown origin) using poly (Glu, Tyr)4:1 as substrate measured after 1 hr by ELISA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 441.92, ALogP 4.68, HBA 5, HBD 2, PSA 85.83, QED 0.45
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: QDAXGBOWJLPIHQ-JKXTZXEVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 941.1, ALogP -2.83, HBA 13, HBD 14, PSA 381.07, QED 0.02
Compound (SMILES): COc1ccc(NC(=O)c2ccc(N3CCCCC3=O)cc2)c(C(=O)Nc2ccc(C(C)(C)C)cc2)c1
InChIKey: CRWJNEFUSKKADE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2222 as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 499.61, ALogP 6.01, HBA 4, HBD 2, PSA 87.74, QED 0.43
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CN)C(=O)NCC(N)=O
InChIKey: DKDIQWHHCRPWAC-AWLIJRLQSA-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 1636.9
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C)c3)c2cc1-c1ccc(C(=O)N(C)C)nc1
InChIKey: DTABLNQISVNKIN-QGZVFWFLSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 455.56, ALogP 5.19, HBA 6, HBD 1, PSA 80.24, QED 0.43
Compound (SMILES): CC1(C)OC(=O)NC1c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIKey: YBAFOFJUJIJSBY-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 PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 473.54, ALogP 3.75, HBA 9, HBD 2, PSA 121.59, QED 0.46
Compound (SMILES): C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)c5ccccc5)cc4)CC3)cc2)O1
InChIKey: IQHGTZZYPQNIJU-HKFHRXRESA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 618.56, ALogP 7.24, HBA 6, HBD 1, PSA 63.27, QED 0.22
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ccccc2)nc1OCCO
InChIKey: HVRDENHNEUGHGW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of radioligand from ETA receptor (unknown origin) expressed in fall armyworm sf9 cell membranes
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 549.65, ALogP 5.41, HBA 8, HBD 2, PSA 119.87, QED 0.27
Compound (SMILES): COC(=O)c1cccc2c(CN3CCc4c(c(C(=O)NCc5cccc6ccccc56)nn4CCO)C3)c[nH]c12
InChIKey: KCXMHSIMFSDOHT-UHFFFAOYSA-N
Target: Peroxisomal membrane protein PEX14 (SINGLE PROTEIN), Homo sapiens
UniProt: O75381
Assay: Inhibition of biotinylated PEX5-derived ALSENWAQEFLA binding to human N-terminal His-tagged PEX14 (21 to 84 residues) expressed in Escherichia coli BL21 by Alphascreen assay
Measurement: EC50 = 59500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 537.62, ALogP 3.78, HBA 7, HBD 3, PSA 112.48, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c3nc(Nc4ccc(N5CCN(NC)CC5)cc4OC)ncc3c(=O)n3ccnc23)c1
InChIKey: XWQVYGXYUOSECI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type partial length human EGFR expressed in bacterial system by KINOMEscan assay
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 566.63, ALogP 2.56, HBA 12, HBD 3, PSA 133.95, QED 0.24
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)c2ccccc2CSC(C)(C)[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O)NC1=O
InChIKey: ICTIHXPYAYCBNE-BLRLFYNTSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1757.01
Compound (SMILES): N#Cc1ccc(Cn2nccc2-c2cc(F)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)cc1
InChIKey: SWFRQIKTNNVFAU-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 434.44, ALogP 4.22, HBA 7, HBD 1, PSA 101, QED 0.45
Compound (SMILES): O=S(=O)(NCc1ccc(-c2ccc(F)cc2F)cn1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: VBMWQJPBFBUYKX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 433.87, ALogP 4.64, HBA 3, HBD 2, PSA 74.85, QED 0.48
Compound (SMILES): COc1ccc(-c2c(=O)n(CCCCN3CCCC(c4c[nH]c5ccc(F)cc45)C3)c(=O)n3ccccc23)cc1
InChIKey: SSBNCRYPNIVUFW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue measured after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 540.64, ALogP 5.42, HBA 6, HBD 1, PSA 71.74, QED 0.27
Compound (SMILES): COc1cccc(-c2noc(-c3ccc(S(N)(=O)=O)cc3)n2)c1
InChIKey: DVTWPHZXMLDERS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 331.35, ALogP 2.06, HBA 6, HBD 1, PSA 108.31, QED 0.78
Compound (SMILES): Cc1ccccc1C1CCN(C(=O)Oc2cccc(N3CCS(=O)(=O)CC3)c2)CC1
InChIKey: UDBXEGNXCZRQMO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant MBP-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.55, ALogP 3.61, HBA 5, HBD 0, PSA 66.92, QED 0.75
Compound (SMILES): O=C(Nc1cccc(-c2cc3c(NC(P(=O)(O)O)P(=O)(O)O)ncnc3s2)c1)c1ccccc1
InChIKey: TULSVKIMJXAWJV-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: In Vitro hGGPPS Inhibition Assay: The assay was based on a literature procedure (Kavanagh, et al. J. Biol. Chem., 2006, 281, 22004-22012) with minor modifications. All assays were run in triplicate using recombinant human GGPPS (80 ng), FPP (10 μM), IPP (8.3 μM; 3H-IPP, 40 mCi/mmoL) in a final volume of 100 μL buffer containing 50 mM Tris pH 7.7, 2 mM MgCl2, 1 mM TCEP, 5 μg/mL BSA and 0.2% (w/v) Tween 20. The enzyme and test compound were pre-incubated in the assay buffer in a volume of 80 μL at 37° C. for 10 mins. Afterwards, the substrates (FPP, IPP) were added to start the reaction, which also bring the compound, substrate, and buffer contents to the desired final concentrations as indicated above. The assay mixture was then incubated at 37° C. for 15 mins (Note: the incubation time is based from the curve determined each time a new batch of enzyme is produced). Assays were terminated by the addition of 200 μL of HCl/MeOH (1:4) and incubated for 10 min at 37° C. The mixture was then extracted with 700 μL of petroleum ether, dried through a plug of anhydrous Mg2SO4 and 300 μL of the dried ligroin phase was combined with 8 mL of scintillation cocktail. Finally, the radioactivity was counted using a Beckman Coulter LS6500 liquid scintillation counter.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 520.4, ALogP 3.66, HBA 7, HBD 6, PSA 181.97, QED 0.2
Compound (SMILES): CCOP(=O)(OCC)C1(c2ccccc2)N=CC2C(=O)N(Cc3ccccc3)C(=O)C21
InChIKey: CKDAUWLSGDDWBI-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [3H]clonidine from I1IR in human brain frontal cortex in presence of adrenaline incubated for 45 mins by liquid scintillation spectrometry
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 440.44, ALogP 3.99, HBA 6, HBD 0, PSA 85.27, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=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](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: NDEYRJWLKBFVMN-MQUPXTKRSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 2383.79
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccc4c3)cc2N1c1ccc(Cl)cc1
InChIKey: WSDMSHUNEQIDPM-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 PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.84, ALogP 5.61, HBA 3, HBD 0, PSA 42.43, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(N3CCN(c4ccccn4)CC3)c(Cl)c2=O)cc1
InChIKey: NXRNHWZRSJZRTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of membrane bound human CA 12 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 105.1 nM (pChEMBL 6.980000019073486)
Descriptors: MW 446.92, ALogP 1.25, HBA 8, HBD 1, PSA 114.42, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc2)CC1.Cl.Cl
InChIKey: ZSLGUTVRFGPYFT-JZYARHMISA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 457.57, ALogP 5.08, HBA 5, HBD 1, PSA 69.85, QED 0.29
Compound (SMILES): COc1ccc(OS(=O)(=O)/C=C/c2cccc(Cl)c2)cc1
InChIKey: NJINCACOMXGMDE-MDZDMXLPSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of ED-tagged Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 324.79, ALogP 3.73, HBA 4, HBD 0, PSA 52.6, QED 0.79
Compound (SMILES): COCC(COC)n1c(-c2cc(C)c(=O)n(C)c2)nc2cc(N3CCOCC3)ccc21
InChIKey: DDSHVVXWYKDTTQ-UHFFFAOYSA-N
Target: C-C motif chemokine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13500
Assay: Inhibition of MCP-1 in LPS-stimulated human whole blood pretreated with compound for 30 mins followed by LPS-stimulation and measured after 10 mins by microplate analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 426.52, ALogP 2.38, HBA 8, HBD 0, PSA 70.75, QED 0.58
Compound (SMILES): COc1ccc(N/N=C(\C(=O)O)C(=O)C(F)(F)F)cc1
InChIKey: DSPAZEFNAAFVFJ-PXNMLYILSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 290.2, ALogP 1.68, HBA 5, HBD 2, PSA 87.99, QED 0.49
Compound (SMILES): CCC/C(=C\c1cc(OCc2ccc3ccccc3c2)ccc1OCc1ccc(F)cc1)C(=O)O
InChIKey: ATTLVLBGSRXTLU-KOEQRZSOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist actvity in pFA-GAL4-DBD fused PPARgamma LBD (unknown origin) transfected in HEK293T cells assessed as inhibition of rosiglitazone-induced PPARgamma transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.54, ALogP 7.41, HBA 3, HBD 1, PSA 55.76, QED 0.25
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H](CNc3cccc(O)c3)CCC[C@]12C
InChIKey: HJLQOBDFKHIAOF-BWQUVUSJSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P48281
Assay: Activation of VDR in mouse ASZ001 cells assessed as change in Cyp24A1 mRNA expression after 48 hrs by q-PCR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.61, ALogP 6.21, HBA 3, HBD 3, PSA 52.49, QED 0.5
Compound (SMILES): NC(=S)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1
InChIKey: PHWQNZAVSFPPSG-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease incubated for 30 mins by indophenol method
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 349.42, ALogP 3.19, HBA 4, HBD 1, PSA 71.83, QED 0.57
Compound (SMILES): CC1(NS(=O)(=O)NC2CCCCC2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: RKJAWHKVCPLLLN-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 614.6, ALogP 5.9, HBA 7, HBD 2, PSA 105.04, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: HEMQTRCOHWZDFV-ZRBKABKMSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of 5-[[(1r,4r)-4-[[(1S)-4-amino-1-[[(1S,2R)-1-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S,2R)-1-[[2-(carboxymethylamino)-2-oxoethyl]carbamoyl]-2-hydroxypropyl]amino]-1-(hydroxymethyl)-2-oxoethyl]carbamoyl]-5-[3-[N-methyl-4-[(4-nitrophenyl)azo]anilino]propanoylamino]pentyl]carbamoyl]-4-guanidinobutyl]amino]-1-methyl-2-oxoethyl]carbamoyl]-2-hydroxypropyl]carbamoyl]-4-oxobutyl]carbamoyl]cyclohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid binding to SIRT2 (unknown origin) measured after 2 hrs in presence of NAD+ by fluorometric method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1002.39
Compound (SMILES): Cc1cc2ccnc(Nc3ccc(Oc4ccnc(N)c4Cl)c(F)c3)c2c(=O)n1-c1ccccc1
InChIKey: MDUIZYSXKRMPCO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged cMET cytoplasmic domain expressed in baculovirus expression system using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 487.92, ALogP 6, HBA 7, HBD 2, PSA 95.06, QED 0.32
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3nc4cnccn4c3NCc3ccc(C#N)cc3)c2c1
InChIKey: RHCOMEGFEBYSNP-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 = 65970 nM (pChEMBL 4.179999828338623)
Descriptors: MW 464.53, ALogP 5.12, HBA 8, HBD 1, PSA 96.72, QED 0.32
Compound (SMILES): Cc1ncc(C)n2nc(CC(=O)N3CCn4c3nc3ccccc34)nc12
InChIKey: ITRCGCCWXKMWPT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using cAMP as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by HTRF detection assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 347.38, ALogP 1.68, HBA 7, HBD 0, PSA 81.21, QED 0.55