lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2cc3c(C(=O)Nc4ccc5c(c4)CNC5)n[nH]c3cc2F)cn1
InChIKey: UUUPLRVZLJSMPG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 376.4, ALogP 2.96, HBA 5, HBD 3, PSA 87.63, QED 0.51
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3cc(C4CCN(C5COC5)CC4)c(C=O)nc32)ncc1C#N
InChIKey: KKMDIRMBOQSJPU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03142
Assay: Inhibition of FGFR4 in mouse BAF3 cells assessed as reduction in cell viability incubated for 2 days by cell proliferation assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 520.59, ALogP 2.75, HBA 9, HBD 1, PSA 129.91, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)CC2
InChIKey: RHDDAZNIYSRFOT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 501.62, ALogP 4.85, HBA 8, HBD 0, PSA 75.69, QED 0.28
Compound (SMILES): Fc1ccc(/C=N\C2CCN(Cc3ccccc3)C2)c(F)c1
InChIKey: QJPWWFHANHHHDO-NHDPSOOVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 1386 nM (pChEMBL 5.860000133514404)
Descriptors: MW 300.35, ALogP 3.66, HBA 2, HBD 0, PSA 15.6, QED 0.79
Compound (SMILES): CNCC[C@H](Oc1cccc(N2CCN(C)c3nc(C)ccc3C2=O)c1)c1cccs1
InChIKey: CSMFISHCWWFZFJ-NRFANRHFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 436.58, ALogP 4.28, HBA 6, HBD 1, PSA 57.7, QED 0.6
Compound (SMILES): Nc1nc(-n2nc(Cc3ccccc3F)c3ccccc32)nc2c1CC(=O)N2
InChIKey: OGULUERTKSTMEQ-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02153
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 374.38, ALogP 2.62, HBA 6, HBD 2, PSA 98.72, QED 0.57
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1
InChIKey: GXQGISNDCSDDNK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 612.69, ALogP 5.4, HBA 7, HBD 4, PSA 158.41, QED 0.17
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3S(=O)(=O)C[C@@H]3CCCC[C@@H]32)cc1
InChIKey: DMIDPYMXHVUIIM-ROUUACIJSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin)
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 400.5, ALogP 3.16, HBA 5, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): CNC(=O)C[C@H]1O[C@@](C)(C(=O)OC)n2c3ccccc3c3c4c(c5c6ccccc6n1c5c32)C(=O)NC4
InChIKey: DNXFAQOLPLWSJZ-NGOKVRLYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 496.52, ALogP 3.66, HBA 7, HBD 2, PSA 103.59, QED 0.37
Compound (SMILES): Cc1cc(-c2ccc3nc(NC(=O)c4ccccc4)cn3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: XFVLTXDWQPOCLQ-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 451.53, ALogP 4.71, HBA 5, HBD 1, PSA 79.6, QED 0.48
Compound (SMILES): CCN(C)C(=O)Oc1cccc(CNCCc2c[nH]c3cc(F)ccc23)c1
InChIKey: QZGAFMLTVWNDEJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate peincubated for 5 mins followed by substrate addition by DTNB-reagent based Ellman's method
Measurement: IC50 = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 369.44, ALogP 4.09, HBA 3, HBD 2, PSA 57.36, QED 0.62
Compound (SMILES): COc1ccc(C2=NN(C(=O)Cn3c(=O)oc4ccc(C)cc43)C(c3ccccc3)C2)cc1
InChIKey: QKARHTGLEKKNGB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 441.49, ALogP 4.29, HBA 6, HBD 0, PSA 77.04, QED 0.46
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: QJGRVYXFIYQXHU-OAQYLSRUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 1089 nM (pChEMBL 5.960000038146973)
Descriptors: MW 623.6, ALogP 5.52, HBA 5, HBD 1, PSA 107.88, QED 0.2
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(CC3COC3)C(=O)N4)ncnc21
InChIKey: RUZBPFNSWMWABO-VWLOTQADSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-induced AKT phosphorylation at Ser473 residue preincubated for 20 mins followed by anti-IgM stimulation for 30 mins
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 455.52, ALogP 3.52, HBA 8, HBD 1, PSA 107.71, QED 0.49
Compound (SMILES): COc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1
InChIKey: LGUXBXKDCLNCEH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of full length recombinant human MAPK8 using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by radiometric scintillation analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.34, ALogP 3.42, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)o2)cc1
InChIKey: KNPKOGCKGDVQRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 420.43, ALogP 2.27, HBA 9, HBD 1, PSA 159.29, QED 0.26
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc(-c2ccc(CN3CCOCC3)cc2)c[nH]1)c1ccc([N+](=O)[O-])cc1
InChIKey: OEWIUKZNWRWPFA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescence assay
Measurement: IC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 473.49, ALogP 3.46, HBA 7, HBD 3, PSA 142.07, QED 0.28
Compound (SMILES): COCCn1cc(Nc2nccc(-c3ccc(NC(=O)CC#N)cc3)n2)cn1
InChIKey: XBNRNIJKBFRWSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 cytoplasmic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 377.41, ALogP 2.58, HBA 8, HBD 2, PSA 117.75, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2cccc3ccccc23)cc1
InChIKey: KRFNOZSITCGEBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 448.53, ALogP 2.05, HBA 5, HBD 4, PSA 147.46, QED 0.44
Compound (SMILES): CN1CCC(Oc2ccc3[nH]c(-c4n[nH]c5ccc(-c6cnn(C)c6)cc45)nc3c2)CC1
InChIKey: QBZDEFCXGDRXGR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 427.51, ALogP 3.98, HBA 6, HBD 2, PSA 87.65, QED 0.45
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIKey: ZDMOOGOWOLJYSG-NSOVKSMOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive 20S proteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 14340 nM (pChEMBL 4.840000152587891)
Descriptors: MW 558.68, ALogP 2.72, HBA 5, HBD 3, PSA 116.84, QED 0.3
Compound (SMILES): COc1cc(CNC(=O)Cc2cn(CCCCC3=CC4Cc5nc6cc(Cl)ccc6c(N)c5C(C3)C4)nn2)ccc1O
InChIKey: WMCRFEREEQOYQN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 587.12, ALogP 5.48, HBA 8, HBD 3, PSA 128.18, QED 0.17
Compound (SMILES): CN1CCC[C@@H]1CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl.Cl
InChIKey: WQNUOFXJYWSHQF-PIBZGNNCSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.61, ALogP 5.99, HBA 4, HBD 2, PSA 52.93, QED 0.37
Compound (SMILES): O=C(Nc1ccnc(C(F)(F)F)c1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIKey: UFCGCLZYGBXDNP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: DYRK1A activity assay: SH-SY5Y cells are cultured in DMEM/F-12 medium supplemented with 15% FBS, Non-essential Amino Acid and Penicillin/Streptamycin. Two days before treatment, cells are seeded onto 96 well plates at 20e5 cells/well.DMSO-resuspended compounds are dispensed to 8 wells as a serial titration from 10 μM to 4.6 nM final and cells are exposed overnight (16-18 h) before harvest. Wells are visualized checked for cell death or change in morphology and supernatants are tested for cytotoxicity by measurement of lactate dehydrogenase release (LDH, CytoToxOne kit, Progema) if necessary. As controls, commercially available DYRK1A inhibitors, Harmine and Indy were shown to have good DYRK1A inhibition in the kinase assay with no CDK1 activity (EC50 18 and 53n M respectively, 6 μM for CDK1) but weak EC50 in the Tau assay: about 10 μM for Harmine and 30 μM for Indy.Cells are lyzed with RIPA buffer complemented with phosphatase and protease inhibitors (Thermo Scientific) then lysates are sonicated and spun down at 12,000 g for 10 min to remove any cellular debris. Lysates are then either directly tested for pSer396 by ELISA (Life Technology, Kit KHB7031) or loaded on NuPage Bis-Tris gels for western blot analysis. Colorimetric detection of ELISA signal is performed by Cytation3 plate reader (Biotek) and the chemoluminecence signal for HRP-linked antibodies used in western blotting is detected using a Carestream Image Station. The same pSer396 antibody is used for detection of pTau in both assays.Blot densitometry for pSer396 and beta-actin are analyzed using ImageJ (NIH) and pSer396/Total Tau ELISA signal was used to plot, draw the curve fitting, and determine each compounds EC50 in Prism (GraphPad).
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 480.49, ALogP 5.28, HBA 5, HBD 2, PSA 86.8, QED 0.41
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C)C1=O
InChIKey: PTMFVPFXWDUXJR-QRURJPQPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-Diprenorphine from recombinant human delta opioid receptor expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1338.66
Compound (SMILES): COCC#CC(=O)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
InChIKey: VABLTANFRWXCCO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His6-tagged BTK expressed in baculovirus infected Sf9 cells using fluorescein labeled Blk/Lyntide substrate preincubated with enzyme for 60 mins followed by further incubation with substrate and ATP for 120 mins by IMAP assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 452.47, ALogP 4.26, HBA 6, HBD 2, PSA 102.44, QED 0.42
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(Cc3ccccc3)C(=O)N4)ncnc21
InChIKey: FFRRAJYYORCXFZ-NDEPHWFRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-induced AKT phosphorylation at Ser473 residue preincubated for 20 mins followed by anti-IgM stimulation for 30 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 475.56, ALogP 4.73, HBA 7, HBD 1, PSA 98.48, QED 0.39
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CC(=O)O)c1ccccc1Cl
InChIKey: RTPIJAVXJNAJOS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 537.84, ALogP 6.61, HBA 3, HBD 2, PSA 79.29, QED 0.28
Compound (SMILES): O=C(SCCO)SCc1ccc(Cl)cc1Cl
InChIKey: PXRZFZXKYWJGLB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 measured after 60 mins by microplate reader assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 297.23, ALogP 4.07, HBA 4, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): CC(C)(O)c1nc(-c2cccc(CNC(=O)c3ccc(-c4ccccc4)nc3)c2)no1
InChIKey: OIURQTKBZMEJGR-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of HPGDS (unknown origin) assessed as reduction in reduction in LPS-induced PGD2 level by ELISA
Measurement: IC50 = 807.75 nM (pChEMBL 6.090000152587891)
Descriptors: MW 414.47, ALogP 3.96, HBA 6, HBD 2, PSA 101.14, QED 0.5
Compound (SMILES): Cc1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(NCCN(C)C)c2c1
InChIKey: UQPUQRQAVLTTAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha (unknown origin) assessed as XBP-1 slicing luciferase activity incubated for 1 hr followed by stimulation with thapsigargin measured after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 593.03, ALogP 5.04, HBA 7, HBD 3, PSA 116.32, QED 0.25
Compound (SMILES): O=C(c1cncn1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: UCUFXJBDIPVFGI-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 transfected in HEK293T cells assessed intracellular cAMP level by HTRF assay
Measurement: EC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 427.33, ALogP 4.87, HBA 4, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)nc4F)c(=O)c(O)c3C(=O)N12
InChIKey: UODNMAHTUQOKSO-QPUJVOFHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate incubated for 30 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.35, ALogP 0.36, HBA 7, HBD 2, PSA 113.76, QED 0.71
Compound (SMILES): Cc1cc(C#Cc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CCC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)cs1
InChIKey: ZAGPASSCPKKTBO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 664.78, ALogP 6.32, HBA 8, HBD 2, PSA 128.17, QED 0.18
Compound (SMILES): CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncnc6)cc45)nc23)c1
InChIKey: CPGKPCFGGUUGNY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 514.55, ALogP 3.81, HBA 7, HBD 3, PSA 142.2, QED 0.31
Compound (SMILES): C=CC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: RMEFUKDYHUBEOC-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability in presence of ferrostatin-1
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 375.3, ALogP 4.41, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): CC(/C=C/C(=O)NO)=C\c1ccc(NS(=O)(=O)c2ccc(N(CCCl)CCCl)cc2)cc1
InChIKey: HOWUKPILSTXCSC-MASZBAQNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using (AMC)-labelled p53 peptide( 379 to 382 residues) RHKKAc as substrate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 498.43, ALogP 4.24, HBA 5, HBD 3, PSA 98.74, QED 0.14
Compound (SMILES): O=C(O)CN1CC(=O)Oc2c(/C=C/c3ccc(C(F)(F)F)cc3)cccc21
InChIKey: HARGMXVTTDKSME-QPJJXVBHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 5 mins at 30 degC followed by substrate addition and measured after 4 mins in presence of NADPH
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 377.32, ALogP 3.69, HBA 4, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2CN(C(=O)CO)Cc3cc(Cl)ccc32)CC1
InChIKey: PXYKCPRFWVMSNW-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 428.92, ALogP 2.69, HBA 4, HBD 1, PSA 67.33, QED 0.8
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccc(F)cc1Cl
InChIKey: FZZAJAZRYHASSH-USYAYNFISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor degradation in human MCF7 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 445.92, ALogP 7.43, HBA 1, HBD 2, PSA 53.09, QED 0.24
Compound (SMILES): COc1cn2ncc(-c3ccnc(OC4CC4)c3)c2nc1-c1cnn(C)c1
InChIKey: YSLKGORPFYLDEK-UHFFFAOYSA-N
Target: Activin receptor type-2A (SINGLE PROTEIN), Homo sapiens
UniProt: P27037
Assay: Inhibition of ACVR2A (unknown origin) using biotin- labelled KTLQDLVYDLSTSGSGSGLPLFVQRTVART substrate in presence of [gamma33P] ATP measured after 20 min
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 362.39, ALogP 2.74, HBA 8, HBD 0, PSA 79.36, QED 0.54
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2)n2nc(C3(C(=O)NCC(C)C)CC3)nc12
InChIKey: QFOFHIWKDQRLMF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 408.46, ALogP 2.91, HBA 6, HBD 2, PSA 105.82, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: AZMJTMRIMCWDAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 478.62, ALogP 2.36, HBA 5, HBD 2, PSA 95.74, QED 0.52
Compound (SMILES): C=CC(=O)N1CCc2cc(S(=O)(=O)N3CCCC(Nc4ncc(SCc5ncc(C(C)(C)C)o5)s4)C3)ccc21
InChIKey: ZQNYFQLNCVPOKT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 587.79, ALogP 5.06, HBA 9, HBD 1, PSA 108.64, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(N)c(C(F)(F)F)c2)cc1
InChIKey: YWTBWBHMWBIXEQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO-K1 cells assessed as increase in dynamic mass redistribution response by DMR assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 330.33, ALogP 3.4, HBA 3, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(OC(F)(F)F)cc2)n1
InChIKey: WYBXEQQFDLJIFJ-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.41, ALogP 3.12, HBA 6, HBD 1, PSA 95.32, QED 0.65
Compound (SMILES): N#Cc1cnc2c(OC3CCOC3)cccc2c1N1CCN(c2ccccc2F)CC1
InChIKey: JUNLNCVYHQKMJC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK293 cells co-expressing Gai5 assessed as potentiation of L-AP4-induced calcium mobilization preincubated for 140 secs and treated with EC20 L-AP4 for 125 secs and followed by subsequent addition of EC80 L-AP4 by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 418.47, ALogP 3.74, HBA 6, HBD 0, PSA 61.62, QED 0.64
Compound (SMILES): COc1nc2ccccc2cc1-c1cnc([C@H](CCCCNC(=O)c2ccccc2SC)NC(=O)c2cncs2)[nH]1
InChIKey: PDHUHMPWDWKFCL-QHCPKHFHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 586.74, ALogP 5.88, HBA 8, HBD 3, PSA 121.89, QED 0.12
Compound (SMILES): C[C@]12CC[C@]3(C#N)c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: NKPITVWVJUCGGH-CAMMJAKZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at full length human ERalpha receptor assessed as transcriptional activity incubated for 22 to 24 hrs by cell based luciferase reporter gene assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 295.38, ALogP 3.5, HBA 3, HBD 1, PSA 61.09, QED 0.8
Compound (SMILES): COc1cc(NC(=O)CSc2nc3ccc(I)cc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)cc(OC)c1
InChIKey: YQKKSGVUUAJAII-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 652.49, ALogP 3.39, HBA 9, HBD 2, PSA 142.61, QED 0.17
Compound (SMILES): CO[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1
InChIKey: TUAXPSAOYJXKFV-RXVVDRJESA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 419.47, ALogP 3.77, HBA 5, HBD 1, PSA 67.6, QED 0.8
Compound (SMILES): Fc1c(Cl)cccc1Nc1ncnc2cc3c(cc12)OCCO3
InChIKey: JHEAPNWORYVPON-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human U87 cells assessed as heparin/human EGF stimulated phosphorylation after 1 hr by immunoblotting analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 331.73, ALogP 3.94, HBA 5, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): Cc1nc2cc(C(=O)N3CCC4(CC3)CC(=O)c3c(c(C(=O)O)nn3C(C)C)C4)ccc2[nH]1
InChIKey: CXFRAMHEQVKGIH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 using acetyl coA as substrate incubated for 1 hr by transcreener fluorescence polarization assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 449.51, ALogP 3.4, HBA 6, HBD 2, PSA 121.18, QED 0.63
Compound (SMILES): N#Cc1ccc(-c2n[nH]c(=O)o2)cc1
InChIKey: PAPSULCRMMWHDW-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 187.16, ALogP 0.9, HBA 4, HBD 1, PSA 82.68, QED 0.72
Compound (SMILES): CO[C@@H]1[C@H](N(C)C=O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: YPVWBABADFXCPH-QNGCTEGKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 494.55, ALogP 4.22, HBA 6, HBD 1, PSA 77.73, QED 0.38
Compound (SMILES): COc1ccc(COc2n[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIKey: OIYCEOSASXUZPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2R transfected in HEK293EBNA cell membrane incubated for 90 mins by Microbeta TriLux based luminescence analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 299.29, ALogP 3.06, HBA 5, HBD 1, PSA 90.28, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(CCCN2CCc3cc(CN[C@H]4C[C@@H]4c4ccc(F)cc4)ccc3C2)cc1
InChIKey: ONJAKTJSPHBUNM-IZLXSDGUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 (unknown origin) using RHKKAc as substrate by fluorescence method
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 473.59, ALogP 4.58, HBA 4, HBD 3, PSA 64.6, QED 0.31
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCCc1ccccc1
InChIKey: NUUWMADFOQFENP-PDBXOOCHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of recombinant rat sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 381.6, ALogP 6.93, HBA 1, HBD 1, PSA 29.1, QED 0.24
Compound (SMILES): O=C(N[C@@H](C1CC1)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(F)cc4)cnc23)cs1
InChIKey: PFZRXJIYAFANHP-IBGZPJMESA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of NanoLuc fused ULK1 (unknown origin) transfected in NCI-H2030 cells incubated for 2 hrs by tracer K10 based NanoBRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 460.46, ALogP 5.33, HBA 5, HBD 1, PSA 59.29, QED 0.41
Compound (SMILES): CCNc1cc2c(cn1)C(=O)N(c1cccc(O[C@@H](CCNC)c3cccs3)c1)CCN2C
InChIKey: JOLCTAVEKPKHAQ-QFIPXVFZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 465.62, ALogP 4.4, HBA 7, HBD 2, PSA 69.73, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1cc(-c2cccnc2Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1
InChIKey: ZQYUWUUBHKOFPC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6x-His tagged FGFR4 C552A mutant (unknown origin) using IYGEFKKK substrate and [gamma-32P]-ATP incubated for 30 mins by scintillation counting based paper disk assay
Measurement: IC50 = 2931 nM (pChEMBL 5.53000020980835)
Descriptors: MW 551.43, ALogP 6.78, HBA 8, HBD 3, PSA 110.29, QED 0.2
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3ccn(CCCCCCC(=O)NO)c3n2)cn1
InChIKey: YLDAIYDYJXZDGW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta incubated for 1 hr by ADP-Glo kinase assay
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 440.51, ALogP 1.76, HBA 10, HBD 3, PSA 144.31, QED 0.26
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccco3)oc12
InChIKey: BMKHLBYRDLCJKA-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 352.34, ALogP 4.23, HBA 6, HBD 0, PSA 71.04, QED 0.51
Compound (SMILES): CC(C#Cc1cccc(C(=O)NCCc2ccc(F)cc2)c1)N(O)C(N)=O
InChIKey: HFFLQTBIPGWMKJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured after 10 mins by HPLC/UV assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 369.4, ALogP 2.31, HBA 3, HBD 3, PSA 95.66, QED 0.43
Compound (SMILES): CN(C)C(=O)Oc1ccccc1/C=N/NC(=O)c1ccc(O)cc1
InChIKey: WODIYJZQYSKRBS-WOJGMQOQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 4 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.34, ALogP 2.22, HBA 5, HBD 2, PSA 91.23, QED 0.67
Compound (SMILES): NC(=O)c1cc(Cl)c2cc(-c3cc4c(s3)CNCC4)cnn12
InChIKey: GDUDWHVXWZWKMX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 66.81 nM (pChEMBL 7.170000076293945)
Descriptors: MW 332.82, ALogP 2.46, HBA 5, HBD 2, PSA 72.42, QED 0.76
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)F)n1
InChIKey: VZVYLEDIUUZTCW-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 394.39, ALogP 0.52, HBA 10, HBD 1, PSA 115.41, QED 0.79
Compound (SMILES): CC(C)C[C@@H](CN[C@H](C=O)CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: HIBRVPWKRQKYOQ-HJOGWXRNSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of human 20S proteasome beta 1 subunit using Z-nLPnLD-Glo as substrate incubated for 2 hrs followed by substrate addition and measured for 10 mins by bioluminescent assay
Measurement: IC50 = 12260 nM (pChEMBL 4.909999847412109)
Descriptors: MW 461.65, ALogP 4.06, HBA 5, HBD 3, PSA 96.53, QED 0.34
Compound (SMILES): CCN(CC)Cc1ccc(Cn2c(=O)c(OCc3ccc(C(=O)NO)cc3)c(-c3cccnc3)c3ccccc32)cc1
InChIKey: JZWQUCQSANRYGU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 562.67, ALogP 5.65, HBA 7, HBD 2, PSA 96.69, QED 0.16
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccc(Br)cc1)c1ccc2ccccc2c1
InChIKey: MVALOOQKEWOVOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 15 mins by liquid scintillation counter method
Measurement: Ki = 229.7 nM (pChEMBL 6.639999866485596)
Descriptors: MW 449.39, ALogP 5.53, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2C(=O)c1cccc(Cl)c1
InChIKey: SIMXCKYAOCIFFA-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 binding to human ERG expressed in HEK293 cells incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 437.9, ALogP 4.96, HBA 3, HBD 1, PSA 62.3, QED 0.63
Compound (SMILES): COC(=O)c1ccc(-c2cnn3ccc(N(CCOCCO)C(=O)OC(C)(C)C)nc23)cc1O
InChIKey: HJRDDOOPABNUSB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Displacement of fluorescent tracer from full-length human C-terminal NanoLuc-tagged CK2alpha' expressed in HEK293T cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.5, ALogP 2.64, HBA 10, HBD 2, PSA 135.72, QED 0.37
Compound (SMILES): CCC(C)C(NC1=NS(=O)(=O)c2ccccc21)C(=O)NC[C@@H](NC(=O)C1CCCC(NC(=O)C(C2CC2)n2cc(CC3CCCCC3)nn2)C1)C(=O)NC(CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)C(N)=O
InChIKey: MHIWHHOLYWCPAQ-LJCDRVEDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TCPTP (1 to 317 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1106.43
Compound (SMILES): CCCC(=O)Nc1ccc(Oc2ccc(Cl)c3ccccc23)c(Cl)c1
InChIKey: JMDQFVFDWAYBOU-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Agonist activity at recombinant full-length human ERRalpha expressed in MG63 cells assessed as transcriptional activation incubated for 18 hrs by dual-Glo luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.27, ALogP 6.68, HBA 2, HBD 1, PSA 38.33, QED 0.54
Compound (SMILES): c1ccc(CNC2CCc3ccccc3C2)cc1
InChIKey: POWDQASDVQVZTG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in guinea pig cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 237.35, ALogP 3.33, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): Cc1ccnn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)nc12
InChIKey: OYHGYJWJHAGOFT-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 363.78, ALogP 1.87, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): Fc1ccc(C(SCCNC2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: SDISULJMGRDCFH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 520.61, ALogP 7.06, HBA 3, HBD 1, PSA 15.27, QED 0.24
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc(NCCOCCOCCOCCOCCOCCNCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)cc3C2=O)C(=O)N1
InChIKey: OWWBODSADLTRAR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Binding affinity to MEK2 (unknown origin) incubated for 1 hr by qPCR based KINOMEscan assay
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 984.76, ALogP 3.69, HBA 14, HBD 5, PSA 204.12, QED 0.03
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CWAFYZIFQBYEGJ-NOJZKZRQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1395.64
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1(C)COC1
InChIKey: WUXCAVPIXFTUAB-FUHWJXTLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with goat anti-human IgM F(ab')2 for 18 hrs by immunostaining analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 611.6, ALogP 4.91, HBA 8, HBD 2, PSA 127.74, QED 0.31
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)CSC2CC(=O)N(CCC(=O)NCCCCC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CCN3C(=O)CC(SC[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N4CCC[C@H]4C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(N)=O)NC1=O)C3=O)C2=O
InChIKey: KNJFMRIFYMEYIL-GQEVNONFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 4.4% HSA
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 5372.08
Compound (SMILES): Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccncc6)ccnc5[nH]4)c3n2)c1
InChIKey: GMDVKUPYFJOJSP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.44, ALogP 4.21, HBA 6, HBD 3, PSA 122.05, QED 0.41
Compound (SMILES): CCCC1Cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N3CCC(O)CC3)c2C(=O)N1
InChIKey: HZFRPINRGHBYHW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GDA binding to human HSP90-alpha incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.61, ALogP 3.75, HBA 6, HBD 2, PSA 87.46, QED 0.72
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(C#N)cc2)[C@H](C)C1
InChIKey: XMORIXSAABZYGC-CRAIPNDOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 4.46 nM (pChEMBL 8.350000381469727)
Descriptors: MW 402.5, ALogP 3.26, HBA 5, HBD 3, PSA 96.84, QED 0.61
Compound (SMILES): CC(C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(-c2ccc(NC(=O)/C=C/CN3CCOCC3)cc2)cc1
InChIKey: UDSBONMBGXRFLA-NSCUHMNNSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Inhibition of kinase tracer 236 binding to CDK13 (unknown origin) by FRET based Lantha screen Eu kinase binding assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 499.62, ALogP 4.52, HBA 5, HBD 3, PSA 99.35, QED 0.38
Compound (SMILES): NC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(-c5cnc(N)nc5)nc(N5CCOCC5)n4)CC3)oc12
InChIKey: ORFAAEFWFKRACI-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)
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 530.55, ALogP 0.55, HBA 12, HBD 2, PSA 182.72, QED 0.37
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCC)cc1
InChIKey: FGOMCBCLVKOOPX-HXCXSPQYSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 410.56, ALogP 4.6, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): CS(=O)(=O)CC[C@@H](N)C(=O)Nc1cccc(OC(F)(F)F)c1
InChIKey: SJCAGVRRCBPLMJ-SNVBAGLBSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide fluorescent probe from histidine tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of fluorscein probe measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 8970 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.32, ALogP 1.29, HBA 5, HBD 2, PSA 98.49, QED 0.81
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC[C@H]1CC[C@H](NC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: ADDKZOUNFAZVBP-DZNWXHPMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human D3 receptor expressed in HEK293 cells after 90 mins by microbeta counting based assay
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 461.61, ALogP 4.29, HBA 5, HBD 3, PSA 96.27, QED 0.51
Compound (SMILES): Cc1cc2cc(NC(=O)c3nccnc3N)ccc2[nH]1
InChIKey: PJTNJJWGQNSQDQ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 20 uM ATP as substrate incubated for 90 mins by ADP-glo assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 267.29, ALogP 2.1, HBA 4, HBD 3, PSA 96.69, QED 0.66
Compound (SMILES): Cc1cc(F)ccc1-c1cc(NC(=O)c2ccc(O[C@H]3CCNC3)c(-c3ccc(F)c(F)c3)c2)ccc1O[C@H]1CCNC1.Cl.Cl
InChIKey: DORLVZYHNWXLDN-HWTGJJCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 in human SW480 cells transfected with beta-catenin assessed as reduction in Wnt/beta-catenin transactivation incubated for 24 hrs by Wnt-responsive TOP-Flash luciferase reporter assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 587.64, ALogP 6.48, HBA 5, HBD 3, PSA 71.62, QED 0.22
Compound (SMILES): O=P(O)(O)C(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)C(F)(F)F
InChIKey: MNFBQUMWEOGLIP-HIDXMTOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincubated for 15 mins followed by AMP addition and measured after 10 mins by malachite green reagent based assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 531.81, ALogP 1.54, HBA 10, HBD 5, PSA 172.08, QED 0.26