lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1CCC[C@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1
InChIKey: MVMYSSWSZKNLMC-SFHVURJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR (696 to end aminoacids) expressed in baculovirus infected Sf21 cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 415.5, ALogP 4.11, HBA 6, HBD 2, PSA 93.37, QED 0.59
Compound (SMILES): Cn1cc2c(nc(NCC3CCC(CNC(=O)OC(C)(C)C)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: AEDMXUNQSCAVJR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells by radioligand competition analysis
Measurement: Ki = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 480.57, ALogP 4.01, HBA 10, HBD 2, PSA 124.4, QED 0.42
Compound (SMILES): COc1ccc(N2C(=O)COc3ccc(-c4cccc(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)cc1
InChIKey: FYYWCVJKKQZRIL-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 504.54, ALogP 5.36, HBA 5, HBD 1, PSA 84.94, QED 0.38
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(C(F)(F)F)nn5)cc4)c12)CCC3
InChIKey: VRYIFTBGMHEUDD-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 453.43, ALogP 3.48, HBA 7, HBD 2, PSA 111.61, QED 0.49
Compound (SMILES): CC(C)(C)OCCC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: OKRPPGAUYBNLIR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 567.52, ALogP 6.08, HBA 7, HBD 1, PSA 85.17, QED 0.29
Compound (SMILES): Cc1c(C(=O)N2CCN(CCOc3cccnc3)CC2)[nH]c2ccccc12
InChIKey: VZAPTAUVWQWZDW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 364.45, ALogP 2.71, HBA 4, HBD 1, PSA 61.46, QED 0.76
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(NC[C@H]3CNCCN3C)n2)cn1
InChIKey: COWZMOOYUJTEOM-OAHLLOKOSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal-6His-tagged full length human Aurora B expressed in baculovirus using 5FAM-PKA-tide as substrate after 120 mins by fluorescence polarization assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 378.48, ALogP 1.47, HBA 8, HBD 2, PSA 82.1, QED 0.69
Compound (SMILES): c1ccc2c(c1)-c1cncn1[C@H]2C1CCCCC1
InChIKey: ZXUNUYPKRQCENX-INIZCTEOSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human SW48 cells after 24 hrs by NFK green reagent based assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 238.33, ALogP 4.03, HBA 2, HBD 0, PSA 17.82, QED 0.73
Compound (SMILES): O=C(NCc1ncccc1F)c1csc(CCN(CCc2nc3ccccc3[nH]2)CC2CC2)n1
InChIKey: FGUSBEJRRGDUJH-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 478.6, ALogP 3.98, HBA 6, HBD 2, PSA 86.8, QED 0.34
Compound (SMILES): Cl.NCc1ncc(S(=O)(=O)c2cc3ccccc3c3ccccc23)s1
InChIKey: QROVYHWOSFNPQV-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 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 354.46, ALogP 3.74, HBA 5, HBD 1, PSA 73.05, QED 0.57
Compound (SMILES): O=C(O)c1ccc2c3c([nH]c2c1Cl)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3
InChIKey: WQIZKVDMHYQFQL-MYQDRKQUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DADLE from recombinant human delta-opioid receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 492.96, ALogP 3.92, HBA 5, HBD 4, PSA 106.02, QED 0.44
Compound (SMILES): CC(C)Sc1nn([C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)O2)c2ncnc(N)c12
InChIKey: QYDKZZZPZVYXKY-DJLDLDEBSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.47, ALogP -0.22, HBA 11, HBD 3, PSA 168.47, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Oc2ccncc2)c(F)c1)c1cccc(-c2ccc(F)cc2)c1
InChIKey: DKXYWHBWNBJCDU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Displacement of fluorescein labeled ATP probe from His/GST-tagged RIPK2 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 402.4, ALogP 6.07, HBA 3, HBD 1, PSA 51.22, QED 0.44
Compound (SMILES): Cn1c2c(cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c1=O)-c1cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c1C[C@H](O)C2
InChIKey: ACFBKRAWAGNCMP-DEOSSOPVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in goat F(ab')2 anti-human IgM-stimulated human whole blood assessed as suppression of CD69 expression on B cells pretreated for 30 mins followed by goat F(ab')2 anti-human IgM-stimulation and measured after 20 hrs by flow cytometry
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 664.74, ALogP 4.26, HBA 10, HBD 2, PSA 131.58, QED 0.29
Compound (SMILES): N#Cc1ccc(COc2ccc3nc(N)sc3c2)cc1
InChIKey: ZIROAUYIWZSHKG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 281.34, ALogP 3.33, HBA 5, HBD 1, PSA 71.93, QED 0.8
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc(CCNS(=O)(=O)c3ccc(F)c(Cl)c3)c2)cc1
InChIKey: IYRWKZBOHCLUDG-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN1/GluN2D expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current response at -40 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 548.04, ALogP 5.09, HBA 5, HBD 2, PSA 104.81, QED 0.37
Compound (SMILES): FCCCOc1cccc(-c2cn([C@H]3CN4CCC3CC4)nn2)c1
InChIKey: GGPOGZSZLWNUEK-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 1628 nM (pChEMBL 5.789999961853027)
Descriptors: MW 330.41, ALogP 2.95, HBA 5, HBD 0, PSA 43.18, QED 0.76
Compound (SMILES): COC(=O)c1ccc2n1CCN(C(=O)OC(C)(C)C)C2
InChIKey: COCKREWRKXYGFL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as peptide D22 recruitment fluorescence polarization binding assay
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 280.32, ALogP 2.03, HBA 5, HBD 0, PSA 60.77, QED 0.74
Compound (SMILES): CC1(C)O[C@H]2O[C@H](CNCCCCCCn3c(-c4ccccc4)nc(-c4ccccc4)c3-c3ccccc3)[C@H](O)[C@H]2O1
InChIKey: JAICDDVXOYEFNP-ADWVOTLJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in Swiss mouse serum using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 567.73, ALogP 6.27, HBA 7, HBD 2, PSA 77.77, QED 0.2
Compound (SMILES): N#CN1CC[C@@H](NS(=O)(=O)Nc2ccc3nc(C(F)(F)F)[nH]c3c2)C1
InChIKey: DNJAHMKVKMRRTO-SECBINFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical 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 to 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 0.05 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 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 374.35, ALogP 1.38, HBA 5, HBD 3, PSA 113.91, QED 0.7
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)Oc3ccccc3)c2)o1)[C@@H](CC)N(O)C=O.N
InChIKey: QJYHYORIAXDUMF-CNZCJKERSA-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 629.65, ALogP 4.86, HBA 8, HBD 4, PSA 167.64, QED 0.04
Compound (SMILES): O=C(CCCl)Nc1ccc2[nH]nc(-c3ccc4c(ccn4CCO)c3)c2c1
InChIKey: LZXGLMJBJQSZFO-UHFFFAOYSA-N
Target: Toll-like receptor 4/Ly96 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of MD2-TLR4 protein-protein interaction in ICR mouse peritoneal macrophages assessed as reduction in LPS-induced IL-6 production preincubated for 2 hrs followed by LPS-stimulation and measured after 22 hrs by ELISA
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 382.85, ALogP 3.74, HBA 4, HBD 3, PSA 82.94, QED 0.44
Compound (SMILES): COc1cc2ncnc(C3CCN(C(=O)c4ccc(OC(F)(F)F)nc4)CC3)c2cc1OC
InChIKey: GMQHWFXEDIYBFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 in human SN12C cells transduced with MEF2-responsive transcription element assessed as reduction in MEF2 transcription by measuring luciferase signal after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 462.43, ALogP 3.96, HBA 7, HBD 0, PSA 86.67, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)Nc2ccccc2Cl)ccc1OCc1nc2ccccc2s1
InChIKey: DRJCBQZPESBMOD-UHFFFAOYSA-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 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 423.93, ALogP 6.48, HBA 4, HBD 2, PSA 63.25, QED 0.39
Compound (SMILES): CCCCCCNC(=O)c1sc(-c2ccccc2)nc1C
InChIKey: AEAGKFJKVJLNEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.44, ALogP 4.43, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NCCCC[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)NCCCC[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: COJFOIFPEQVBKX-LNDJSSSBSA-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 = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 2436.95
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: QVZVQSIBXVYANM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.43, ALogP 5.3, HBA 3, HBD 2, PSA 50.09, QED 0.49
Compound (SMILES): CC(C)Oc1cccc(C(=O)NNS(=O)(=O)c2ccccc2F)c1
InChIKey: QQAFPWRURJHLAJ-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 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 352.39, ALogP 2.24, HBA 4, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): Clc1ccc(-c2cc(C(c3ccc(Cl)cc3)n3ccnc3)c[nH]2)cc1
InChIKey: SKXFVZOXNMCOSN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 in presence of NADPH by luciferase reporter gene assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 368.27, ALogP 5.82, HBA 2, HBD 1, PSA 33.61, QED 0.48
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)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)NC(C)(C)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)cc1
InChIKey: KFXQIOSENPSPTG-FWYRKDNASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 2442.85
Compound (SMILES): COc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5cccc6ccccc56)c4F)nn3)cc12
InChIKey: RCRNSDSDZVDENT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after 30 mins by ADP-Glo assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 533.52, ALogP 4.45, HBA 8, HBD 2, PSA 127.68, QED 0.32
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(SCc2ccccc2)cc1Br
InChIKey: YPSKJNDXYRNLMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 445.36, ALogP 2.11, HBA 5, HBD 3, PSA 109.49, QED 0.57
Compound (SMILES): C#CCCCCNC(=O)NC(=N)NCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WIPYSOKTSZGZCI-DMQQXDCYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4R expressed in CHO cells incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1090.3
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(=O)OC)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: DMFXOPDWEZHHIH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Agonist activity at human His6-tcs-RORalpha LBD assessed as PGC1alpha peptide (130 to 154 residues) recruitment incubated for 1 hr by FRET assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 542.45, ALogP 3.83, HBA 6, HBD 3, PSA 121.8, QED 0.46
Compound (SMILES): O=C1NC(c2ccc(N3CCN(C4COC4)CC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: VUQBQHAQTAAOCF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 554.14, ALogP 5.25, HBA 7, HBD 2, PSA 65.04, QED 0.43
Compound (SMILES): O=C1NC(c2ccccc2)(c2cscn2)CC(O)=C1Sc1ccccc1Cl
InChIKey: DOYROOKHPGNUKL-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 414.94, ALogP 5.12, HBA 5, HBD 2, PSA 62.22, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)O
InChIKey: DUNKHGAACNCRBW-JOSNSTMLSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Binding affinity to recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 2127.57
Compound (SMILES): N#Cc1ccnc(N2C(=O)OC[C@H]2C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIKey: HTRBLQKFOCUZKD-UPVQGACJSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: In Vitro Assay: A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme activity converting alpha-ketoglutarate to 2-hydroxyglutaric acid is measured using a NADPH depletion assay. In the assay the remaining cofactor is measured at the end of the reaction with the addition of a catalytic excess of diaphorase and resazurin, to generate a fluorescent signal in proportion to the amount of NADPH remaining. IDH1-R132 homodimer enzyme is diluted to 0.125 μg/ml in 40 μl of Assay Buffer (150 mM NaCl, 20 mM Tris-Cl pH 7.5, 10 mM MgCl2, 0.05% BSA, 2 mM b-mercaptoethanol); 1 μl of test compound dilution in DMSO is added and the mixture is incubated for 60 minutes at room temperature. The reaction is started with the addition of 10 μl of Substrate Mix (20 μl NADPH, 5 mM alpha-ketoglutarate, in Assay Buffer) and the mixture is incubated for 90 minutes at room temperature. The reaction is terminated with the addition of 25 μl of Detection Buffer (36 μg/ml diaphorase, 30 mM resazurin, in 1× Assay Buffer), and is incubated for 1 minute before reading on a SpectraMax platereader at Ex544/Em590.Compounds are assayed for their activity against IDH1 R132C following the same assay as above with the following modifications: Assay Buffer is (50 mM potassium phosphate, pH 6.5; 40 mM sodium carbonate, 5 mM MgCl2, 10% glycerol, 2 mM b-mercaptoethanol, and 0.03% BSA). The concentration of NADPH and alpha-ketoglutarate in the Substrate Buffer is 20 μM and 1 mM, respectively.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 583.95, ALogP 4.76, HBA 6, HBD 1, PSA 115.63, QED 0.43
Compound (SMILES): Cc1cc2c(cc1CCC(=O)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@@H]1C[C@H](C)CC(C)(C)C1
InChIKey: LXLGZKRGTAWWOQ-OXJNMPFZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Biochemical Assay: The biochemical reactions were performed at 32° C. in 384-well plates using a reaction volume of 41 μL and the following assay buffer conditions: 50 mM Tris pH 7.5, 100 mM NaCl, 20 mM MgCl2, 0.05% BSA, 0.01% Brij, 1 μM NADPH, and 250 μM α-KG. The IDH1 R132H enzyme was used in a final concentration of 1.5 nM. Test compounds were used in a concentration range between 0.002 and 10 μM. The final DMSO concentration was 2.4%.The reaction was incubated for 30 minutes, then 40 μL of detection mix (0.75 μg/ml Luciferase, 0.02 U/ml Oxidoreductase, 4 μg/mL FMN, 2 μL/ml decanal/ethanol, 50 mM Tris pH 7.5, 0.5% Glycerin, 0.01% Tween-20, 0.05% BSA) was added. Luminescence was measured on a luminescent reader (10 seconds measuring time, 1 second integration period, 30% sensitivity). The decrease in luminescence is proportional to mIDH1 activity.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 503.57, ALogP 7.39, HBA 5, HBD 2, PSA 76.38, QED 0.35
Compound (SMILES): O=C1Nc2ccc(OCc3ccc(F)cc3)cc2C1=O
InChIKey: LXSPQCBMRKHBMQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 15 mins by resorufin dye-based fluorescence assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 271.25, ALogP 2.54, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): COCC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: PFMHKGCDXQRPJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 521.65, ALogP 2.8, HBA 9, HBD 2, PSA 108.5, QED 0.38
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)[O-])C[N@@+]3(C)CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: BXOSGYRJKCYDLH-YAYCEGLDSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta1 (unknown origin) expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP1 (242 to 252 amino acids) incubated for 30 mins by fluorescent probe BCECF-AM based fluorescence assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 501.68, ALogP 3.57, HBA 6, HBD 1, PSA 82.87, QED 0.45
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc(Br)cc3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: TXRLPQZHHXZMTH-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) Neuraminidase N2 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 533.47, ALogP 2.44, HBA 7, HBD 3, PSA 124.16, QED 0.43
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cc(Cl)cn2ccnc12
InChIKey: GJKKYLAFWKQEDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5-HT3 receptor (unknown origin)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 304.78, ALogP 1.81, HBA 4, HBD 1, PSA 49.64, QED 0.92
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)c1ccccc1
InChIKey: DTWGCZFOIDPBJH-UHFFFAOYSA-N
Target: Interferon regulatory factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14653
Assay: Induction of IRF3 pathway in STING knockout human THP1 cells measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.56, ALogP 2.74, HBA 8, HBD 3, PSA 146.16, QED 0.28
Compound (SMILES): COc1cc(NC(=O)N2CCN(CCO)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
InChIKey: JZCIRSHLQAWPRJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues) cytoplasmic domain L1196M mutant expressed in baculovirus expression system using srctide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 555.04, ALogP 3.73, HBA 9, HBD 5, PSA 143.98, QED 0.27
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1
InChIKey: XIKOUZAURDUGPE-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of His-tagged recombinant human full length PI3K p110alpha/p85alpha expressed in baculovirus expression system using lipid substrate incubated for 60 mins by kinase-Glo reagent based luminescence assay
Measurement: IC50 = 3637 nM (pChEMBL 5.440000057220459)
Descriptors: MW 453.92, ALogP 3.75, HBA 7, HBD 2, PSA 116.23, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: GZWMNDQSIRUJOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 744.5 nM (pChEMBL 6.130000114440918)
Descriptors: MW 409.77, ALogP 3.36, HBA 4, HBD 4, PSA 121.52, QED 0.58
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2c(c1)CCN(C(=O)c1ccc(Br)cc1)C2
InChIKey: VFSOQQVDAIJQES-MHZLTWQESA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human N-terminal GST-tagged PRMT1 (2 to end residues) expressed in baculovirus infected Sf9 insect cells preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by microbeta method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 548.48, ALogP 3.8, HBA 4, HBD 2, PSA 72.88, QED 0.49
Compound (SMILES): O=C(c1ccc2ccccc2c1)n1nc(OCCCN2CCCCC2)c2ccccc21
InChIKey: HGHKJJKBOAWWGM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine as substrate by Ellman's assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 413.52, ALogP 5.13, HBA 5, HBD 0, PSA 47.36, QED 0.41
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(OC)c1C(N)=O
InChIKey: LRSOQWKCWLRMRR-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.61, ALogP 4.37, HBA 6, HBD 1, PSA 80.92, QED 0.55
Compound (SMILES): CN1CCC(Nc2cccc3ccc(-c4nnc5c6c(cnn45)N(C)CCO6)nc23)CC1
InChIKey: RLPRIAUIJLQFJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of His tagged human recombinant PIM2 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 430.52, ALogP 2.67, HBA 9, HBD 1, PSA 83.71, QED 0.53
Compound (SMILES): Cc1sc(N)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: KLVPAOMLKHDXNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 369.47, ALogP 3.89, HBA 6, HBD 1, PSA 77.98, QED 0.59
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CCSC1
InChIKey: AEJMOSGROBUGEO-SNVBAGLBSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant human PDE9A2 catalytic domain (181 to 506 residues) expressed in Escherichia coli BL21 using 3H-cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 362.46, ALogP 1.57, HBA 7, HBD 2, PSA 95.91, QED 0.86
Compound (SMILES): N#CN1CCC(=CC(=O)Nc2ccc3ncsc3c2)C1
InChIKey: DHKVGZNLTTUFQA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical 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 0.05 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 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. 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). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 284.34, ALogP 2.35, HBA 5, HBD 1, PSA 69.02, QED 0.68
Compound (SMILES): COC(=O)c1c(NC(=O)N2CCOCC2)sc2c1CCCC2
InChIKey: IDCGVEDNHURSIS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 2494.08 nM (pChEMBL 5.599999904632568)
Descriptors: MW 324.4, ALogP 2.28, HBA 5, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1F
InChIKey: KNYZEGFDNOILKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 393.86, ALogP 4.56, HBA 3, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3cc(Cl)c(OC)cc3OC)cc2)nc2ccccc21
InChIKey: CIEAJZWSESCRGI-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 423.2 nM (pChEMBL 6.369999885559082)
Descriptors: MW 478.98, ALogP 6.16, HBA 5, HBD 2, PSA 77.41, QED 0.32
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccc4c3)cc2N1C1CC1
InChIKey: YAWXPDKBKLGHRG-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 316.36, ALogP 3.79, HBA 3, HBD 0, PSA 42.43, QED 0.72
Compound (SMILES): Cn1cc(C2CCNCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: JDKCHSZISYSFFH-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 at -50 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.47, ALogP 1.87, HBA 5, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): Cc1c(NC(=O)c2noc3c2CCCc2cc(CC(C)C)ccc2-3)c(=O)n(-c2ccccc2Cl)n1C
InChIKey: WPCHBYTXXCAHQU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAU4
Assay: Inhibition of SMURF2 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 505.02, ALogP 5.73, HBA 6, HBD 1, PSA 82.06, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N[C@H]1C[C@H]1c1ccccc1
InChIKey: FPVGSKXEQWTCIY-GJZGRUSLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in HEK293 cell membranes assessed as suppression of 100 nM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.76, ALogP 4.02, HBA 1, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): O=C(Nc1ccccc1)OCc1cc(OC[C@@H]2CCCN2)no1.O=C(O)C(F)(F)F
InChIKey: NEWFJTYYTBSZQW-ZOWNYOTGSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from rat brain sigma2 receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 2.55, HBA 6, HBD 2, PSA 85.62, QED 0.85
Compound (SMILES): CC(=O)NC1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: SRLLLNKNHJFUFS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 468.59, ALogP 1.67, HBA 10, HBD 2, PSA 122.39, QED 0.58
Compound (SMILES): Nc1nc(N/N=C/c2ccc[nH]2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: AOQSILHFKQNLII-YSSHQLGOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting method
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 374.36, ALogP -1.21, HBA 11, HBD 6, PSA 179.72, QED 0.24
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)cc(F)c2F)N=C(N)S[C@@]2(C(N)=O)C[C@H]21
InChIKey: GFKZOZZWSTUQPW-BKTGTZMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE in HEK293 cells harboring APP Swedish mutant assessed as reduction in amyloid beta 40 level measured after overnight incubation by sandwich ELISA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 451.89, ALogP 2.79, HBA 6, HBD 3, PSA 123.46, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CSCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=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)NC(C)(C)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)C
InChIKey: DONWXBRMOUIBRG-CDOKEHFYSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 2476.89
Compound (SMILES): CN1CCN(c2nc(-c3cccc(O)c3)nc3[nH]cnc23)CC1
InChIKey: NIPRKUOAYBEEOE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human A3 receptor expressed in HeLa-A3 cells incubated for 180 mins by scintillation counting method based radioligand competitive binding assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 310.36, ALogP 1.48, HBA 6, HBD 2, PSA 81.17, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(Cc2ccccc2F)nn1
InChIKey: QKTKDJIEUPRNOB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR kinase domain (696 to end residues) expressed in baculovirus infected sf21 cells using poly(Glu, Tyr) 4:1 as substrate
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 547.95, ALogP 5.65, HBA 8, HBD 2, PSA 106.85, QED 0.23
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3ccc(N)cc3)cc2)ccc1N
InChIKey: HAXGKFMASQBUNA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Fluor-de-Lys as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 376.42, ALogP 3.26, HBA 5, HBD 4, PSA 119.47, QED 0.51
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[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](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(N)=O)cc1
InChIKey: XLVGDYOFSMJXFL-VWGHVENMSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1776.01
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(O)cc1
InChIKey: SLRUANSVERBXKZ-FPNNDXFKSA-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 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 752.77, ALogP 3.72, HBA 11, HBD 6, PSA 251.11, QED 0.04
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O.[Na+]
InChIKey: CPVKEMPANUKIKS-DQSPBIHISA-M
Target: CNGA2/CNGA4/CNGB1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O35788
Assay: Activation of recombinant rat CNGA2/CNGA4/CNGB1b heterotetramer expressed in Xenopus laevis oocyte assessed as increase in current amplitude by patch-clamp electrophysiology method
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 328.22, ALogP -0.21, HBA 9, HBD 3, PSA 141.95, QED 0.61
Compound (SMILES): CC(C)(N)CNC(=O)c1cnccc1Nc1cc(-c2ccc(F)cc2F)nc2[nH]ccc12
InChIKey: YDOYKHYTXZRALP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) using fluorescein-labeled peptide substrate incubated for 90 mins by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.47, ALogP 4.11, HBA 5, HBD 4, PSA 108.72, QED 0.36
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3c(F)cccc3[nH]2)n1
InChIKey: UREXYIDWOKOBHM-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 426.43, ALogP 2.53, HBA 6, HBD 3, PSA 108.73, QED 0.36
Compound (SMILES): CC(=O)NCCCC[C@](C)(NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCNC(C)=O)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](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: HCXFBRGTJIVVAN-LVMZXMDTSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1789.99
Compound (SMILES): COc1c(C(=O)/C=C/c2ccccc2)ccc2ccccc12
InChIKey: YXMBWLUGGYEETF-SDNWHVSQSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 expressed in supersomes using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 220.5 nM (pChEMBL 6.659999847412109)
Descriptors: MW 288.35, ALogP 4.74, HBA 2, HBD 0, PSA 26.3, QED 0.51
Compound (SMILES): COc1ccccc1OCCNCCOC(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIKey: HWCIMEJYTZVHOQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1B expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counter
Measurement: Ki = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 377.48, ALogP 4.47, HBA 4, HBD 1, PSA 39.72, QED 0.5
Compound (SMILES): CC1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C(C)CN1C(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FMFAWFZDRSOAGR-CCKQMPDHSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54939
Assay: Inhibition of 17beta-HSD3 in Sprague-Dawley rat testes microsomal fraction assessed as reduction in [14C]-testosterone formation from [14C]-4-androstene-3,17-dione measured after 2 hrs
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 602.72, ALogP 6.05, HBA 4, HBD 0, PSA 74.76, QED 0.43
Compound (SMILES): C=CCn1cc(-c2nc3ccccc3nc2Cl)c2cc(OC)ccc21
InChIKey: TWKHLQXFLAYHCA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (unknown origin) using cAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated for 1 hr by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: IC50 = 10690 nM (pChEMBL 4.96999979019165)
Descriptors: MW 349.82, ALogP 5.1, HBA 4, HBD 0, PSA 39.94, QED 0.48
Compound (SMILES): CC(C)CCc1c(OCCOc2ccc(/C=C/C(=O)NO)cc2)ccc2c1OC(=O)CC2
InChIKey: DYUMPFUIXGFMAH-AWNIVKPZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human His-tagged HDAC6 expressed in baculovirus infected insect cells using Boc Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 55.61 nM (pChEMBL 7.25)
Descriptors: MW 439.51, ALogP 4.1, HBA 6, HBD 2, PSA 94.09, QED 0.14
Compound (SMILES): COCCOc1cc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OCCOC
InChIKey: BOOFYGICEYSNIB-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to wild-type human partial length GAK (G13 to Y338 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 459.5, ALogP 3.45, HBA 10, HBD 1, PSA 102.42, QED 0.38
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)NCCCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: VXHQBKSIDHVNIG-ZABOXFJKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Agonist activity at recombinant rat V2 receptor expressed in HEK293 cells measured after 5 hrs by cAMP response element driven luciferase reporter gene assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 946.6, ALogP 0.04, HBA 11, HBD 10, PSA 299.9, QED 0.07
Compound (SMILES): C[S+]([O-])c1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: RWCPYASVUIGMLN-XFSVYHPDSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 408.42, ALogP -3.01, HBA 12, HBD 4, PSA 211.76, QED 0.37
Compound (SMILES): Cc1nn(C)cc1S(=O)(=O)NC[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZBVROIYDPZWUKU-RULNCXCMSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 335.38, ALogP -2.12, HBA 8, HBD 4, PSA 133.91, QED 0.49