lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CCc1ccc(-c2ncn(CC3(F)CCN(C)CC3)c2-c2ccnc3[nH]ccc23)nc1
InChIKey: SRSOVGVHVNSXTC-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Affinity On-target Cellular interaction: (NanoBRET asssay (HEK293T cells)) EUB0001201a CSNK1D
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.52, ALogP 4.48, HBA 5, HBD 1, PSA 62.63, QED 0.52
Compound (SMILES): Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12.Cl
InChIKey: RKTOBFVDHMUFAM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Selectivity interaction (Proteomics) EUB0000269cCl KDM1B/LSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.44, ALogP 4.52, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Affinity Phenotypic Cellular interaction: (Human whole blood assay (phosphorylation of STAT3, IFN+- as stimulant to assess JAK1 potency in a cellular system)) EUB0001542aTs JAK1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): O=C1CCCc2[nH]c(-c3ccnc(NCC4CC4)c3)c(Nc3ccccc3)c21
InChIKey: SASVETZAHYIPKB-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: Kinase Assay: In a typical assay 11 different concentrations of each compound (0.1 nM, 0.33 nM, 1.1 nM, 3.8 nM, 13 nM, 44 nM, 0.15 μM, 0.51 μM, 1.7 μM, 5.9 μM and 20 μM) were tested in duplicate within the same microtiter plate. To this end, 100-fold concentrated compound solutions (in DMSO) were previously prepared by serial dilution (1:3.4) of 2 mM stocks in a clear low volume 384-well source microtiter plate (Greiner Bio-One, Frickenhausen, Germany), from which 50 nl of compounds were transferred into a black low volume test microtiter plate from the same supplier. Subsequently, 2 μL of Bub1 (the final concentration of Bub1 was adjusted depending on the activity of the enzyme lot in order to be within the linear dynamic range of the assay: typically 200 ng/mL were used) in aqueous assay buffer [50 mM Tris/HCl pH 7.5, 10 mM magnesium chloride (MgCl2), 200 mM potassium chloride (KCl), 1.0 mM dithiothreitol (DTT), 0.1 mM sodium ortho-vanadate, 1% (v/v) glycerol, 0.01% (w/v) bovine serum albumine (BSA), 0.005% (v/v) Trition X-100 (Sigma), 1× Complete EDTA-free protease inhibitor mixture (Roche)] were added to the compounds in the test plate and the mixture was incubated for 15 min at 22° C. to allow pre-equilibration of the putative enzyme-inhibitor complexes before the start of the kinase reaction, which was initiated by the addition of 3 μL 1.67-fold concentrated solution (in assay buffer) of adenosine-tri-phosphate (ATP, 10 μM final concentration) and peptide substrate (1 μM final concentration). The resulting mixture (5 μL final volume) was incubated at 22° C. during 60 min., and the reaction was stopped by the addition of 5 μL of an aqueous EDTA-solution (50 mM EDTA, in 100 mM HEPES pH 7.5 and 0.2% (w/v) bovine serum albumin) which also contained the TR-FRET detection reagents (0.2 μM streptavidin-XL665 [Cisbio Bioassays, Codolet, France] and 1 nM anti-phosho-Serine antibody [Merck Millipore, cat. #35-002] and 0.4 nM LANCE EU-W1024 labeled anti-mouse IgG antibody [Perkin-Elmer, product no. AD0077, alternatively a Terbium-cryptate-labeled anti-mouse IgG antibody from Cisbio Bioassays can be used]). The stopped reaction mixture was further incubated 1 h at 22° C. in order to allow the formation of complexes between peptides and detection reagents.
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 372.47, ALogP 5.16, HBA 4, HBD 3, PSA 69.81, QED 0.56
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(=O)N1CCCC1
InChIKey: WFJOMSKCDAOJBT-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Affinity Phenotypic Cellular interaction: (Western Blot (inhibition of ALK2 catalysed phosphorylation of SMAD1/5/8, BMP branch signalling)) EUB0001465a ACVRL1
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.66, ALogP 5.64, HBA 5, HBD 0, PSA 48.91, QED 0.42
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1
InChIKey: JCCIICHPRAAMGK-GOSISDBHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In Vitro Inhibitory Activity Assay: For the inhibitory activity measurement of each compound, the compound of the present invention or staurosporine was first serially diluted with dimethyl sulfoxide (DMSO). Next, the HER2 protein, the substrate peptide (final concentration: 0.5 uM), manganese chloride (final concentration: 10 mM), ATP (final concentration: 6 uM), and the solution of the compound of the present invention in DMSO (final concentration of DMSO: 5%) were added into a buffer solution for kinase reaction (15 mM Tris (pH 7.5), 2 mM dithiothreitol, and 0.01% Tween 20), and the mixture was incubated at 25° C. for 40 minutes for kinase reaction. The reaction was terminated by adding EDTA (final concentration: 30 mM) thereto. Finally, the unphosphorylated substrate peptide (S) and the phosphorylated peptide (P) were separated and detected by microcapillary electrophoresis using LabChip® EZ Reader II (PerkinElmer Inc.).
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 504.6, ALogP 2.26, HBA 8, HBD 2, PSA 139.34, QED 0.49
Compound (SMILES): C[C@H](CCOc1cccc(CC(=O)O)c1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1.Cl
InChIKey: LCMIYQOJZLRHTO-GJFSDDNBSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0001482aCl NR1H2
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 596.09, ALogP 8.48, HBA 3, HBD 1, PSA 49.77, QED 0.17
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc4ccccc4c3F)[nH]c2-c2ccncc2)cc1
InChIKey: PUQAFIILJICJRR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Kinase Assay : Table 2: The p38 MAPK IC50 values of selected compounds except IM-32 to IM-44 were determined using the HitHunter p38 MAP kinase binding assay from DiscoveRx Corporation (Fremont, Calif., USA). The p38 MAPK IC50 values of IM-32 to IM-44 and the CK1 IC50 values of selected compounds were determined using LanthaScreen Eu kinase binding assay from Invitrogen (Life Technologies, Carlsbad, Calif., USA). The assays were performed following the manufacturers' protocols in white 384-well plates (Cat. No. 3572; Corning Incorporated, Corning, N.Y., USA). SB203580 was used as the control in all assays. For the HitHunter p38 MAP kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 2% (vol/vol) DMSO for all assays. Recombinant GST-tagged active p38α MAP kinase enzyme (Millipore, Billerica, Mass., USA) was used for the HitHunter p38 MAP kinase binding assay. For the LanthaScreen Eu kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 1% (vol/vol) DMSO for all assays. Each data point was done in triplicate. The assay was run using JANUS Automated Workstation according to the protocol developed using WinPREP software (Perkin Elmer Inc., Waltham, Mass., USA). Tecan Infinite® M1000 microplate reader (Tecan Group Ltd., Minnedorf, Switzerland) was used for luminescence measurements (HitHunter p38 MAP kinase binding assay) and fluorescence measurements (LanthaScreen Eu kinase binding assay; ex=340 nm, em=665, 615 nm). All data analysis was performed using GraphPad Prism 5 software (GraphPad Software Inc.). Inhibition curves and IC50 values were generated by nonlinear regression analysis and data represent mean±SEM.
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 383.4, ALogP 6.24, HBA 2, HBD 1, PSA 41.57, QED 0.4
Compound (SMILES): CN1Cc2nccc(-c3cn(C)nc3-c3ccc(F)cc3)c2C1=O.Cl
InChIKey: CLDJMFXSCFWXDI-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Affinity On-target Cellular interaction: (Translocation Assay (CSNK1D mediated PER3 nuclear translocation in COS-7 cells)) EUB0001199aCl CSNK1D
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 322.34, ALogP 2.87, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CN(C)c1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: RRFFBKGCCWPMLK-OQIWPSSASA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (HEK293T cells)) EUB0001479a SIK3
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 510.96, ALogP 3.08, HBA 9, HBD 1, PSA 108.39, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)c2ccccc2)ccc1Cl
InChIKey: CLAUJSRBKSRTGQ-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Affinity Biochemical interaction: (Displacement of radiolabelled [3H]-BAY-8002) EUB0001677b SLC16A1
Measurement: Ki = 5.02 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.85, ALogP 4.12, HBA 4, HBD 2, PSA 100.54, QED 0.65
Compound (SMILES): C[C@@H]1C[C@H](C)CN(c2ncc(Cl)c(Nc3ccc4c(c3)cc(OC(C)(C)C(=O)O)c(=O)n4C)n2)C1
InChIKey: KWMGIHUWUIICDA-GASCZTMLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: BCL6:BCOR ULight TR-FRET
Measurement: IC50 = 10162 nM (pChEMBL 4.989999771118164)
Descriptors: MW 500, ALogP 4.45, HBA 8, HBD 2, PSA 109.58, QED 0.51
Compound (SMILES): O=C(Nc1snnc1C(=O)Nc1ccc(N2CCCC2)cc1)c1cncc(C(F)(F)F)c1
InChIKey: GXOPOUBTAKNOMO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.46, ALogP 4.06, HBA 7, HBD 2, PSA 100.11, QED 0.59
Compound (SMILES): CN1CCC(F)(Cn2cnc(-c3ccc(F)cn3)c2-c2ccnc3[nH]ccc23)CC1
InChIKey: SWOIFXHMBKFCRM-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CK1alpha incubated for 30 mins in presence of ATP by ADP-GLO reagent based multimode microplate reader analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 408.46, ALogP 4.06, HBA 5, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): CN1CCC(C#N)(NC(=O)[C@@H](NC(=O)N2CCOCC2)C(C)(C)C)CC1
InChIKey: ZJHRRAJHJNQDON-CQSZACIVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Scintillation proximity assay (CTSS)
Measurement: Kd = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 365.48, ALogP 0.55, HBA 5, HBD 2, PSA 97.7, QED 0.76
Compound (SMILES): Cc1nc2c(cc1F)c(-c1nnc3c(n1)NC(=O)C3(C)C)nn2Cc1cccc(F)c1F
InChIKey: GTPVKNOAYNWRKA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition Assay: To determine their in vitro action on human PDE 5, the test substances are dissolved in 100% DMSO and serially diluted. Typically, dilution series (1:3) from 200 μM to 0.091 μM are prepared (resulting final concentrations in the test: 4 μM to 0.0018 μM). In each case 2 μl of the diluted substance solutions are placed into the wells of microtitre plates (Isoplate-96/200W; Perkin Elmer). Subsequently, 50 μl of a dilution of the above-described PDE 5 preparation are added. The dilution of the PDE 5 preparation is chosen such that during the later incubation less than 70% of the substrate are converted (typical dilution: 1:100; dilution buffer: 50 mM tris/hydrochloric acid pH 7.5, 8.3 mM magnesium chloride, 1.7 mM EDTA, 0.2% BSA). The substrate, [8-3H] cyclic guanosine-3′,5′-monophosphate (1 μCi/μl; Perkin Elmer) is diluted 1:2000 with assay buffer (50 mM tris/hydrochloric acid pH 7.5, 8.3 mM magnesium chloride, 1.7 mM EDTA) to a concentration of 0.0005 μCi/μl. By addition of 50 μl (0.025 μCi) of the diluted substrate, the enzyme reaction is finally started. The test mixtures are incubated at room temperature for 60 min and the reaction is stopped by adding 25 μl of a suspension of 18 mg/ml yttrium scintillation proximity beads in water (phosphodiesterase beads for SPA assays, RPNQ 0150, Perkin Elmer). The microtitre plates are sealed with a film and left to stand at room temperature for 60 min. Subsequently, the plates are analysed for 30 s per well in a Microbeta scintillation counter (Perkin Elmer).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 439.4, ALogP 3.29, HBA 7, HBD 1, PSA 98.48, QED 0.53
Compound (SMILES): CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)[O-])c(C)c1.[Na+]
InChIKey: XCAXFCPCOXDEHC-UNTBIKODSA-M
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0001145aNa PPARD
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.47, ALogP 5.05, HBA 5, HBD 1, PSA 64.99, QED 0.49
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: OFKFAYQYNRXLHR-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 638.47, ALogP 7.54, HBA 5, HBD 2, PSA 104.22, QED 0.19
Compound (SMILES): COc1cc(-c2cn[nH]c2)ccc1C(=O)Nc1ccc2c(c1)CCNCC2.Cl
InChIKey: OXRWZUUCCUDKJJ-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Affinity Phenotypic Cellular interaction: (Immunoblot (proteasome-mediated degradation of MELK protein), Alamar Blue assay (proliferatio in FLT3-driven Ba/F3 cell lines)) EUB0001485aCl MELK
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 3.03, HBA 4, HBD 3, PSA 79.04, QED 0.67
Compound (SMILES): CCn1c(CNC(=O)c2nc(Cl)cnc2N)[n+](CC)c2ccc(C(=O)N(C)CCN(C)C)cc21.[Cl-]
InChIKey: PJKRNPPUSQSCHN-UHFFFAOYSA-N
Target: Amiloride-sensitive sodium channel, ENaC (PROTEIN COMPLEX), Homo sapiens
UniProt: P51170
Assay: Inhibition of Na+ current by Ussing Chamber
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 488.02, ALogP 1.56, HBA 7, HBD 2, PSA 113.26, QED 0.44
Compound (SMILES): Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2)C[C@@H](C(=O)N1CCOCC1)C3
InChIKey: FWYVRZOREBYLCY-CQSZACIVSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of PAF-induced human platelet aggregation (Platelet-rich plasma isolated from human venous blood was collected, and aggregation was induced by addition of PAF. The aggregation inhibitory effect of the antagonists was determined by adding various concentrations to the reaction mixture one minute prior to the addition of PAF).
Measurement: IC50 = 8790 nM (pChEMBL 5.059999942779541)
Descriptors: MW 467.98, ALogP 3.22, HBA 7, HBD 0, PSA 72.61, QED 0.58
Compound (SMILES): CN1CCN(c2ccc(/C=C(\C#N)c3ccccc3Br)cc2)CC1.Cl.Cl
InChIKey: SABUORLIDVBCPI-WTLOABTRSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0001483aCl PPARD
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 382.31, ALogP 4.27, HBA 3, HBD 0, PSA 30.27, QED 0.59
Compound (SMILES): CN1C(=O)c2ccccc2N(C)c2nc(Nc3cnn(C4CCNCC4)c3)ncc21
InChIKey: LKOFXMLMYKWELM-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of GST-tagged NUAK1 (unknown origin) expressed in HEK293 cells using ALNRTSSDSALHRRR as substrate incubated for 30 mins in presence of [gamma-32P]-ATP by Cerenkov counting method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 404.48, ALogP 2.7, HBA 8, HBD 2, PSA 91.21, QED 0.69
Compound (SMILES): CC(Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)C(N)=O
InChIKey: NASYEGAVCTZSDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) by (33P-ATP) filter-binding assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 349.8, ALogP 1.73, HBA 6, HBD 2, PSA 106.66, QED 0.55
Compound (SMILES): O=C(/N=c1\sccn1Cc1ccccc1)c1c[nH]c2ncccc12
InChIKey: VTXBMVZVPUSAJF-UZYVYHOESA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 incubated for 40 mins in presence of ATP by Eurofins kinase profiler method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 334.4, ALogP 3.22, HBA 4, HBD 1, PSA 63.04, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)CCNC(C)=O
InChIKey: IUQSLWGCNWIIPC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 372.43, ALogP 2.01, HBA 6, HBD 3, PSA 108.89, QED 0.66
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21
InChIKey: OFIFLUFVENTCNZ-QHCPKHFHSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 469.59, ALogP 4.83, HBA 6, HBD 2, PSA 81.59, QED 0.56
Compound (SMILES): CCn1c(CNC(=O)c2ncc(C)nc2N)[n+](CC)c2ccc(C(=O)N(C)CN(C)C)cc21.[Cl-]
InChIKey: PVUMILBJWCTUNT-UHFFFAOYSA-N
Target: Amiloride-sensitive sodium channel, ENaC (PROTEIN COMPLEX), Homo sapiens
UniProt: P51170
Assay: Inhibition of Na+ current by Ussing Chamber
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.57, ALogP 1.17, HBA 7, HBD 2, PSA 113.26, QED 0.39
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(Cl)cc1)c1ccnc(NC(=O)[C@H]2C[C@H](F)C2)c1
InChIKey: LWBQXWADRRVTID-JCNLHEQBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 424.86, ALogP 4.74, HBA 4, HBD 2, PSA 83.98, QED 0.62
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1nn(-c2ccccc2)c(-n2cccc2)c1C)C(C)C
InChIKey: HBDZZEWOPJKZEO-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat brain membrane CB1 receptor assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 2075 nM (pChEMBL 5.679999828338623)
Descriptors: MW 380.45, ALogP 2.9, HBA 6, HBD 1, PSA 78.15, QED 0.67
Compound (SMILES): CCc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2C)n1
InChIKey: AMRUTRWUTNIKQI-LLVKDONJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 548.52, ALogP 3.84, HBA 9, HBD 0, PSA 92.93, QED 0.45
Compound (SMILES): C[C@H]1CN(c2nc3ccc(C(F)(F)F)cc3s2)CCN1CCOc1cc(CC(=O)O)ccc1Cl
InChIKey: FERGAQDBZAJZNY-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPAR-alpha ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 513.97, ALogP 5.19, HBA 6, HBD 1, PSA 65.9, QED 0.47
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3ccc4c(C)cc(=O)oc4c3)n2)cc1Cl
InChIKey: LYOIEIFAYIRTKI-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 423.86, ALogP 4.15, HBA 8, HBD 2, PSA 116.16, QED 0.46
Compound (SMILES): COc1ccc(CCOCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1OC
InChIKey: NLRSNKAPKGHQQO-GMQQQROESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using p-nitrophenyl glycopyranoside as substrate by DTNB-reagent based Ellman's method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 427.54, ALogP 0.58, HBA 8, HBD 4, PSA 111.85, QED 0.34
Compound (SMILES): c1cncc(-c2csc(-c3csc(Nc4ccc(N5CCOCC5)cc4)n3)n2)c1
InChIKey: IZQVMCKIZHVNEF-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 22.35 nM (pChEMBL 7.650000095367432)
Descriptors: MW 421.55, ALogP 4.91, HBA 8, HBD 1, PSA 63.17, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cn3c(c2-c2ccccc2)CCC3)cc1
InChIKey: SPEGIBOZTKTZDM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.44, ALogP 4.17, HBA 3, HBD 0, PSA 39.07, QED 0.72
Compound (SMILES): O=C(Nc1cncc(N2CCOCC2)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: BIRFKUTYJYRJRL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.41, ALogP 1.91, HBA 6, HBD 2, PSA 96.45, QED 0.84
Compound (SMILES): Nc1nc(OC2CCCC2)nc2c1[nH]c(=O)n2CCCCN1CCCCC1
InChIKey: WCHHXLPVNOAILM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as TFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.49, ALogP 2.29, HBA 7, HBD 2, PSA 102.06, QED 0.72
Compound (SMILES): Cc1noc2c1-c1ccccc1C(c1ccc(C#N)cc1)=N[C@H]2CC(N)=O
InChIKey: GFIXJQSUPAVWIZ-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated ligand incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 356.39, ALogP 3.29, HBA 5, HBD 1, PSA 105.27, QED 0.78
Compound (SMILES): CC1(C)CN(C(N)=O)c2ccccc2N1Cc1ccc(OCc2ccccc2)cc1
InChIKey: GMOCSIFHEOAOIB-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 401.51, ALogP 4.95, HBA 3, HBD 1, PSA 58.8, QED 0.66
Compound (SMILES): Cc1ncc(Cn2cc(CCCCC(=O)NO)nn2)c(N)n1
InChIKey: RWVPSSYTYNFGHS-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P29804
Assay: Inhibition of porcine PDHc E1-subunit assessed as inhibition constant preincubated for 30 mins followed by pyruvate addition using 10 uM ThDP as substrate by microplate reader analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 305.34, ALogP 0.23, HBA 8, HBD 3, PSA 131.84, QED 0.38
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccccc5Cl)CC4)c3)n2)cn1
InChIKey: DOTWPYOPUGDXID-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.99, ALogP 6.05, HBA 6, HBD 0, PSA 64.28, QED 0.32
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C(Cc1ccc(N)cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: KIOCIZQSIWLMRI-AEFDYNLKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 87.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 389.54, ALogP 5.06, HBA 3, HBD 1, PSA 60.16, QED 0.72
Compound (SMILES): C[C@H]1COCCN1c1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: ITOKNBPWGKEKPE-ZDUSSCGKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 381.44, ALogP 2.3, HBA 6, HBD 2, PSA 96.45, QED 0.83
Compound (SMILES): O=C(N[C@H]1CC[C@H](N2CC(F)C2)CC1)c1cnc2cc(C3CC3)ncc2c1
InChIKey: XKUZPLRRSSZIFY-IYARVYRRSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 368.46, ALogP 3.2, HBA 4, HBD 1, PSA 58.12, QED 0.9
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]cnc3c2)Cn2nnnc2N1C
InChIKey: ALPNZULUJPWPKG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.32, ALogP 0.91, HBA 7, HBD 2, PSA 104.62, QED 0.73
Compound (SMILES): CC(C)n1nc(-c2nnc(C3CCN(CC4CCOCC4)CC3)o2)c2ccccc21.O=C(O)C(=O)O
InChIKey: YTGJXFMVMWXTCY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells at holding potential of -80 mV by whole cell patch clamp assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 409.53, ALogP 4.27, HBA 7, HBD 0, PSA 69.21, QED 0.63
Compound (SMILES): COc1ccc(F)c(N2CCC(Oc3ccc(N4CCC[C@H]4CC(=O)O)cc3)CC2)c1
InChIKey: OPHAPZIKCGUXLJ-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.5, ALogP 4.33, HBA 5, HBD 1, PSA 62.24, QED 0.71
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CC(C(C)C2CCOCC2)O3)cc1
InChIKey: VCVFNNINNOIMIZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 501.69, ALogP 5.35, HBA 5, HBD 1, PSA 76.07, QED 0.53
Compound (SMILES): CC(C)N1C[C@H](NC(=O)N2Cc3ccccc3[C@@H]2C)[C@@H](C)C1
InChIKey: IMDMWQYWHACQHO-ZQIUZPCESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to D3R (unknown origin) assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.43, ALogP 3, HBA 2, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): N#Cc1nn(-c2cc(Cl)c(-n3ccc4c(O)cccc43)c(Cl)c2)c(=O)[nH]c1=O
InChIKey: NZCCELNTVTXIEC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human THRbeta transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.21, ALogP 2.75, HBA 7, HBD 2, PSA 116.7, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1c[nH]cn1
InChIKey: SYSFJLSWEUVDHF-ROUUACIJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to C-terminal His6-tagged recombinant SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) assessed as dissociation constant by Cheng-Prusoff equation analysis
Measurement: Kd = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 443.5, ALogP 0.89, HBA 6, HBD 4, PSA 142.28, QED 0.4
Compound (SMILES): CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NCCNS(C)(=O)=O
InChIKey: ATSRJSICZUBQJU-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the invention were screened in an in vitro kinase assay against several members of the TGFβ family of Ser/Thr kinases. The kinases tested were ALK1 (ACVRL1), ALK2 (ACVR1), ALK3 (BMPR1A), ALK4 (ACVR1B), ALK5 (TGFBR1), and ALK6 (BMPR1B). Standard kinase testing conditions and techniques were employed. For each case, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compound of the invention were delivered into the reaction, followed 15-20 min later by addition of a mixture of ATP and 33P ATP to a final concentration of 10 μM. Reactions were carried out at RT for 120 min, followed by spotting of the reactions onto P81 ion exchange filter paper. Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. Kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle. IC50 values were generated from activity values performed at multiple concentrations.
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 506, ALogP 4.08, HBA 6, HBD 3, PSA 113.08, QED 0.38
Compound (SMILES): c1ccc(CNCCC2CCNC(c3ccccc3)C2)cc1
InChIKey: FRTGDRZWKJSEQS-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor expressed in rat liver membranes assessed as inhibition constant in presence of (+)-pentazocine by radioligand binding assay
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 294.44, ALogP 3.91, HBA 2, HBD 2, PSA 24.06, QED 0.79
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1cc(C(=O)Nc2ccccn2)c(Cl)cc1F
InChIKey: NYJLLRCXLMMGDE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at human PPARgamma in human RT112/84 transfected with NLuc-fused FABP4 assessed as reduction in PPARgamma transactivation incubated for 6 to 18 hrs by Nano-Glo luciferase assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 419.79, ALogP 4.33, HBA 3, HBD 2, PSA 71.09, QED 0.65
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](CC2C=CCCC2)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ZALZJDUQZMQING-QJJAIXLWSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 815.02, ALogP 7.57, HBA 11, HBD 0, PSA 114.46, QED 0.09
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCN3CCN(C(C)C)CC3)c2n1
InChIKey: YAZUGADDKIIJOC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as TFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.55, ALogP 1.69, HBA 8, HBD 2, PSA 105.3, QED 0.58
Compound (SMILES): COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1
InChIKey: DRWCQAUIQXYCLK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 450.56, ALogP 4.71, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): C=CC(=O)N1CC[C@@H](n2nc(-c3cnc4ccccc4c3)c3c(N)ncnc32)C1
InChIKey: SJLAAMAKAKHNLF-OAHLLOKOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR del19/T790M using biotinEEPLYWSFPAKKK-NH2 as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 385.43, ALogP 2.58, HBA 7, HBD 1, PSA 102.82, QED 0.54
Compound (SMILES): S=c1n(CN2CCN(Cn3nc(Cn4cc(-c5ccccc5)nn4)n(-c4ccccc4)c3=S)CC2)nc(Cn2cc(-c3ccccc3)nn2)n1-c1ccccc1
InChIKey: JNJGJADWNMBMAR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 using Ac-PLG-[2-mercapto-4-methyl pentanoyl]-LG-OC2H5 as chromogenic substrate incubated for 60 mins by colorimetric assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 778.98, ALogP 5.97, HBA 16, HBD 0, PSA 113.4, QED 0.14
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1cc(I)c(Br)cc1O
InChIKey: SOPWLEVFHSWSKJ-ZZXKWVIFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 4.703 nM (pChEMBL 8.329999923706055)
Descriptors: MW 447.04, ALogP 4.79, HBA 2, HBD 1, PSA 37.3, QED 0.42
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CCC1CCC(CNC(=O)c2cc3ccccc3[nH]2)C1
InChIKey: QIUNPJREZURMGC-RFNIIBAYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 8.13 nM (pChEMBL 8.09000015258789)
Descriptors: MW 461.61, ALogP 4.14, HBA 5, HBD 3, PSA 96.27, QED 0.49
Compound (SMILES): O=C(Nc1cccnc1F)c1ccnc(NC(=O)C2CC2)c1
InChIKey: BNMDYIGEWXWOOI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GST tagged GSK-3alpha (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 300.29, ALogP 2.22, HBA 4, HBD 2, PSA 83.98, QED 0.85
Compound (SMILES): CCCCOc1ccc(CCC(=O)N2CCN(c3ccc(O)cn3)CC2)cc1
InChIKey: YSCNKXDDPMRZQX-UHFFFAOYSA-N
Target: NAD-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23368
Assay: Inhibition of His-tagged human recombinant full length ME2 using L-malate and beta-NAD+ as substrate preincubated with enzyme for 5 mins followed by beta-NAD+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 383.49, ALogP 3.25, HBA 5, HBD 1, PSA 65.9, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(CNc2ccccc2)cc1
InChIKey: BFPIOTHCNQDBNL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (unknown origin)
Measurement: IC50 = 55330 nM (pChEMBL 4.260000228881836)
Descriptors: MW 228.25, ALogP 3.21, HBA 3, HBD 1, PSA 55.17, QED 0.65
Compound (SMILES): CC(C)[C@@H]1[C@@H]2CCN(Cc3ccccc3)[C@@H]1Cc1ccccc12
InChIKey: LUTMDLOYQQVPTF-YPAWHYETSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes assessed as inhibition constant presence of haloperidol by scintillation counting analysis
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 305.47, ALogP 4.87, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): C#CCSc1nc(Sc2nnnn2-c2ccccc2)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: PFBWGSSOYLFQJE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using H3K4me2 peptide as substrate incubated for 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 491.99, ALogP 3.78, HBA 11, HBD 0, PSA 100.09, QED 0.15
Compound (SMILES): Cc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccccc3)C2)cc1
InChIKey: SCDHFURRXQERLB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 412.5 nM (pChEMBL 6.380000114440918)
Descriptors: MW 391.5, ALogP 4, HBA 4, HBD 1, PSA 75.76, QED 0.73
Compound (SMILES): O=C(Nc1cnccc1N1CCC(F)(F)CC1)c1ccnc(NC(=O)[C@H]2C[C@H](Cl)C2)c1
InChIKey: QLGFITMILZNZCU-SHTZXODSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 449.89, ALogP 3.92, HBA 5, HBD 2, PSA 87.22, QED 0.68
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)C[C@H](C2CCOCC2)O3)cc1
InChIKey: KTUUNRBNZNVZPP-JUERFOTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 473.64, ALogP 4.71, HBA 5, HBD 1, PSA 76.07, QED 0.63
Compound (SMILES): CC(Nc1cnnc(-c2c[nH]c3ncc(C(N)=O)cc23)n1)C(=O)NCC(C)(C)C
InChIKey: FQZKDZIINPUTOS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 396.46, ALogP 1.48, HBA 7, HBD 4, PSA 151.57, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n([C@@H]5C=CCC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: LZTPSBCGWGMOMP-JOCHJYFZSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 526.65, ALogP 3.59, HBA 10, HBD 2, PSA 104.34, QED 0.37
Compound (SMILES): CCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2OC)c1C
InChIKey: XOVXEGAZAJVMDI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 452.56, ALogP 4.93, HBA 7, HBD 1, PSA 87.5, QED 0.52
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(c4)ncn5C)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: NKVZWTXEIRYGIH-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Scintillation Proximity Assay (SPA): Assays were run using 384-well plates (781207/Greiner) in which one column was designated as the high signal (no inhibition) control, and contained DMSO with no test compound, and another column was designated as the low signal control (maximal inhibition), and contained no protein. Serial dilutions of compounds to be tested were added to the assay plate (resulting in duplicate 11-point dose response with semi-log compound dilutions from 50 μM to 0.5 nM or from 5 μM to 0.05 nM for the most potent compounds). A 1/20 isotopic dilution of labeled (Compound B) and non-labeled covalent (Compound A) probe was prepared and added to all wells on the plate. The reaction was started by addition of KRasG12C (M1-K169, biotinylated on the N-terminus) to the compounds and incubated for 2 hours with continuous agitation allowing for full modification of KRasG12C with probe or test compounds. Final concentrations in an assay volume of 40 μL were 10 nM KRasG12C, 25 nM radio-ligand and 475 nM unlabelled ligand. The assay buffer contained 20 mM Tris-HCl pH 7.5 (Invitrogen), 150 mM NaCl (Sigma Aldrich), 0.1 mM MgCl2 (Sigma Aldrich), and 0.01% Tween-20 (Sigma Aldrich). Following addition of 50 μL of a 400 μg/ml. suspension of streptavidin-coated YSi beads (Perkin Elmer), plates were incubated for a further 30 min with continuous agitation before reading the plates on a scintillation counter (Topcount NXT 384 (Packard).
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 526.04, ALogP 5.6, HBA 6, HBD 1, PSA 84.63, QED 0.31
Compound (SMILES): CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc32)cc1
InChIKey: ZCGIMJFQLSQTEB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 470.54, ALogP 2.63, HBA 9, HBD 2, PSA 108.28, QED 0.46
Compound (SMILES): CN1C(=S)N(c2ccccc2)C(=O)/C1=C\c1ccc(N(C)CCO)cc1
InChIKey: CNGIFXJOIFIXBT-NBVRZTHBSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 367.47, ALogP 2.72, HBA 4, HBD 1, PSA 47.02, QED 0.65
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: OBERVORNENYOLE-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Binding affinity to METTL3 (unknown origin) by SPR method
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 444.54, ALogP 2.94, HBA 7, HBD 2, PSA 92.8, QED 0.46
Compound (SMILES): CCN1CCN(Cc2cccc3ccccc23)[C@H](CCO)C1
InChIKey: FDUWKETXXFSWBN-GOSISDBHSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Binding affinity to sigma 2 receptor expressed in rat liver
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 298.43, ALogP 2.73, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): Cc1c(-c2cnc3c(c2)CNCC3)sc2[nH]c(-c3cn4ncnc4c4c3CCC4)c(C(C)C)c12
InChIKey: DODCZIVTLKVTEW-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in human PBMC cells preincubated for 1 hr followed by GS-986 stimulation measured after 6 hrs by electrochemiluminescence immunoassay
Measurement: EC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 468.63, ALogP 5.57, HBA 6, HBD 2, PSA 70.9, QED 0.36
Compound (SMILES): Cc1ccn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CO)n1
InChIKey: GQQMDOGXIJRPDK-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 535.47, ALogP 2.85, HBA 9, HBD 1, PSA 100.27, QED 0.5
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(-c3cccs3)n2)cc1
InChIKey: CYEICHRLZMRJEV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 248.6 nM (pChEMBL 6.599999904632568)
Descriptors: MW 300.34, ALogP 2.17, HBA 6, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): O=C(Nc1cncc(-c2cc(F)ccc2F)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: KKUQFANVMIQQGN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 394.38, ALogP 4.02, HBA 4, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCCCCCCCCCN(C)Cc1cccc(O)c1
InChIKey: VZRUYRPWHHFPLI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 506.73, ALogP 7.98, HBA 5, HBD 1, PSA 54.7, QED 0.13
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(Br)cc2)nc2cnccc12)C(N)=O
InChIKey: TUIQFWXPCKXSPO-OAHLLOKOSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 assessed as reduction in PI4,5P2 production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 410.28, ALogP 3.61, HBA 5, HBD 2, PSA 104.69, QED 0.67
Compound (SMILES): O=C1CCc2cc(NC(=O)c3scnc3-c3ccccc3F)ccc2N1
InChIKey: DESVQADCPXYUHA-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3 in human WM266-4 cells incubated for 60 mins using BODIPY-aminoacetaldehyde as substrate in presence of ALDEFLUOR assay buffer by Hoechst 33342 staining based cell Insight fluorescent microscopic anlaysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 367.41, ALogP 4.09, HBA 4, HBD 2, PSA 71.09, QED 0.73