lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccccc1Nc1cc(C(F)(F)F)ccc1Br
InChIKey: OZPKOMJMDOHRNH-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 accumulation measured after 150 mins by IP1 accumulation assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 360.13, ALogP 4.91, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): CCOC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1.[Na+]
InChIKey: FJMFTALBWYGNNS-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 453.44, ALogP 4.3, HBA 6, HBD 1, PSA 90.29, QED 0.62
Compound (SMILES): CC(C)(O)c1ccc(NC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)c(F)cc2Cl)cc1
InChIKey: UBFZZQYNCOPFNS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at GST tagged human PPARgamma LBD (231 to 505 residues) expressed in Escherichia coli BL21(DE3) assessed as recruitment of fluorescein labeled corepressor NCOR2 Smrt-ID2 peptide to PPARgamma LBD incubated for 24 hrs by LanthaScreen TR-FRET assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 476.88, ALogP 5.17, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5scnc5c4)n3)nc2)CC1
InChIKey: JPOMSVWUCYBXCX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of hexa His-tagged DYRK2 (72 to 479 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as substrate phosphorylation using 4E-BP1 as substrate in presence of [gamma33-P]ATP incubated for 2 hrs by scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.62, ALogP 5.08, HBA 9, HBD 1, PSA 96.37, QED 0.39
Compound (SMILES): COCCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.Cl
InChIKey: AHCZFQKDSCADKT-VZYDHVRKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 497.04, ALogP 3.65, HBA 6, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): O=C(Nc1cnccc1OCC(F)(F)F)c1ccnn2cc(-c3ccccc3)nc12
InChIKey: CJBGZDIMVHUOFK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREILSRRP[ps]ERYR-NH2 as substrate incubated for 20 hrs
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 413.36, ALogP 3.98, HBA 6, HBD 1, PSA 81.41, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2/C=C/c2cccc(C(=O)O)c2)c(C)c1C
InChIKey: FIHHNNSHYUDRFL-VAWYXSNFSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 437.52, ALogP 4.98, HBA 4, HBD 2, PSA 92.7, QED 0.51
Compound (SMILES): O=c1[nH]cc(-c2cccc(OC(F)(F)F)c2)cc1-c1ccnn1-c1ccccc1
InChIKey: XXRYBDQEJNPOHM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of full-length recombinant human PDE10A by scintillation proximity assay
Measurement: IC50 = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 397.36, ALogP 4.79, HBA 4, HBD 1, PSA 59.91, QED 0.54
Compound (SMILES): CC(C)n1nc(-c2nnc(C3CCN(CC4CC4)CC3)o2)c2ccccc21
InChIKey: QZTKHUMXLKMPFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Cell-Based Assay: A stable CHO cell line expressing recombinant human 5-HT4 receptor and pCRE-Luc reporter system was used for cell-based assay. The assay offers a non-radioactive based approach to determine binding of a compound to GPCRs. In this specific assay, the level of intracellular cyclic AMP which is modulated by activation or inhibition of the receptor is measured. The recombinant cells harbor luciferase reporter gene under the control of cAMP response element.The above cells were grown in 96 well clear bottom white plates in Hams F12 medium containing 10% fetal bovine serum (FBS). Prior to the addition of compounds or standard agonist, cells were serum starved overnight. Increasing concentrations of test compounds were added in OptiMEM medium to the cells. The incubation was continued at 37° C. in CO2 incubator for 4 hours. Medium was removed and cells were washed with phosphate buffered saline.
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 365.48, ALogP 4.26, HBA 6, HBD 0, PSA 59.98, QED 0.68
Compound (SMILES): Cc1cc2c(C(=O)Nc3nc4ccccc4s3)cc(O)nc2cc1Cl
InChIKey: GWEYAKFNJVARCT-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: Inhibition of human germ cell alkaline phosphatase
Measurement: IC50 < 75 nM (pChEMBL 7.125)
Descriptors: MW 369.83, ALogP 4.76, HBA 5, HBD 2, PSA 75.11, QED 0.53
Compound (SMILES): O=C(O)CCc1cc(Cl)c(Oc2ncccc2C(=O)N2CCCc3ccccc32)cc1Cl
InChIKey: VKSWNKUSMGRFMZ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at GPBAR1 in human NCI-H716 cells
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 471.34, ALogP 5.79, HBA 4, HBD 1, PSA 79.73, QED 0.49
Compound (SMILES): Cl.O=C(c1cnc(Nc2ncc(F)c(-c3ccc4scnc4c3)n2)nc1)N1CCNCC1
InChIKey: VTXDLNKJZAWKMF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of hexa His-tagged DYRK2 (72 to 479 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as substrate phosphorylation using 4E-BP1 as substrate in presence of [gamma33-P]ATP incubated for 2 hrs by scintillation counter analysis
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 436.48, ALogP 2.47, HBA 9, HBD 2, PSA 108.82, QED 0.5
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)N4CCCC5CCCCC54)cc3)c2cc1C(N)=O
InChIKey: RTWOTIDBMQUKBO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type rearranged during transfection kinase (unknown origin) preincubated for 1 hr followed by addition of development agent incubated for 1 hr measured by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.65, ALogP 5.41, HBA 8, HBD 2, PSA 124.6, QED 0.31
Compound (SMILES): C/C=C/C(=O)Nc1cccc(Oc2cc(NC)ncn2)c1
InChIKey: NRJNETABAPXJLA-HWKANZROSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full-length MEK7 using JNK1 as substrate incubated for 30 mins followed by ATP addition measured after 1 hr by ADP Glo luminescent assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 284.32, ALogP 2.83, HBA 5, HBD 2, PSA 76.14, QED 0.83
Compound (SMILES): C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N6CCN(c7ccccc7)CC6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: UUBRASLFPOLYPO-VZHCALMGSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 676.9, ALogP 8.19, HBA 6, HBD 0, PSA 76.15, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccn([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)c(=O)c1
InChIKey: DJBJOZYEGIDUBV-XWGVYQGASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease (3264 to 3569 residues) expressed in Escherichia coli BL21-Gold (DE3) using Dabcyl-KTSAVLQSGFRKM-E(Edans)-NH2 as substrate by FRET assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 593.68, ALogP 2.43, HBA 8, HBD 4, PSA 164.7, QED 0.27
Compound (SMILES): COc1ccc(C2=NN(C(=O)c3ccc(S(N)(=O)=O)cc3)C(c3ccccc3)C2)c(OC)c1
InChIKey: KLNFUSMKWRINFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 465.53, ALogP 3.34, HBA 6, HBD 1, PSA 111.29, QED 0.6
Compound (SMILES): COc1ccc(CNC(=O)c2c(NC(=O)c3cccnc3)sc3c2CCCC3)cc1
InChIKey: SYEFOGSFLWGBHY-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 421.52, ALogP 4.21, HBA 5, HBD 2, PSA 80.32, QED 0.62
Compound (SMILES): O=S(=O)([O-])OC[C@@H]1O[C@H](O[C@H]2[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](O[C@H]3[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])O[C@@H]3COS(=O)(=O)[O-])O[C@H]2COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OOS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: WSUKBBXSLQMHNE-BNDRLQGQSA-C
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin) incubated for 18 hrs by fondaparinux assay
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 1401.14
Compound (SMILES): Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(=O)OC(C)(C)C
InChIKey: BYWUOGUODWGCKU-IBGZPJMESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated JQ1 from BRD4 BD1 (unknown origin) incubated for 20 mins by AlphaLISA assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 422.91, ALogP 5.93, HBA 5, HBD 0, PSA 64.69, QED 0.49
Compound (SMILES): Cc1cn(-c2cncc(C(F)(F)F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: IEMVZIXARQGLOW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 423.42, ALogP 3.57, HBA 5, HBD 1, PSA 81.06, QED 0.7
Compound (SMILES): COc1cccc(-c2n[nH]c3c2C(O)(C(F)(F)F)CC(=O)N3)c1
InChIKey: UICIXGDWQOTQSQ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor assessed as inhibition of LPS-induced calcium release
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 327.26, ALogP 2.18, HBA 4, HBD 3, PSA 87.24, QED 0.79
Compound (SMILES): Cn1c(-c2cccc(C(=O)N3CCC(O)(Cn4cnn5cccc5c4=O)CC3)c2)cc2ccccc21
InChIKey: XVVAAYGWZZKGRV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 481.56, ALogP 3.32, HBA 7, HBD 1, PSA 84.77, QED 0.43
Compound (SMILES): COc1cc(OC)cc(-c2cccc(-c3nc4c(s3)CNCC4)c2C)c1
InChIKey: JMUDHRWPQHAMHQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 366.49, ALogP 4.45, HBA 5, HBD 1, PSA 43.38, QED 0.74
Compound (SMILES): CC(C)n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: ISZVUZJIEBIZNI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 502.62, ALogP 3.28, HBA 10, HBD 2, PSA 104.34, QED 0.41
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCC3)N1CC[C@H](C1)NCc1cncn1-2
InChIKey: CWQKPDSZVQJJCE-NTKDMRAZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 411.51, ALogP 4.09, HBA 6, HBD 1, PSA 66.11, QED 0.6
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc3c2ccn3-c2ccc(C)c(C)c2)c1
InChIKey: OVQFPKSIVQITJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 371.44, ALogP 4.74, HBA 5, HBD 2, PSA 71.84, QED 0.54
Compound (SMILES): C[C@H](C(=O)NC1Cc2ccccc2C1)c1ccc(F)cc1
InChIKey: XCXHLWHDSRDTKM-LBPRGKRZSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Agonist activity at human mGluR7 expressed in CHO cells expressing CRE-Luc reporter gene assessed as reduction in forskolin-stimulated cAMP production preincubated for 15 mins followed by forskolin stimulation and measured after 5 hrs by luminescence based Steady glo assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 283.35, ALogP 3.21, HBA 1, HBD 1, PSA 29.1, QED 0.92
Compound (SMILES): N#CCc1ccc2nc(Nc3cnn(C4CCOCC4)c3)nc(NC3CCOCC3)c2n1
InChIKey: GJJNRCVWODASQK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 434.5, ALogP 2.97, HBA 10, HBD 2, PSA 122.8, QED 0.6
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2cc(CNCCO)nc(C)n2n1
InChIKey: JWNRAKFCVGVIGH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 373.46, ALogP 3.16, HBA 6, HBD 2, PSA 75.34, QED 0.51
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC)cc3)nc3ncccc3c2=O)cc1
InChIKey: ZETXZYFYCBPSQN-JOCHJYFZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from CXCR3 in human PBMC cells by scintillation proximity assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 549.63, ALogP 4.92, HBA 8, HBD 0, PSA 99.44, QED 0.24
Compound (SMILES): Cc1[nH]nc(Nc2ncnc3cc4c(cc23)S(=O)(=O)C=C4C2CC2)c1C
InChIKey: LPDPYOPMZYMEPY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Binding affinity to RIPK2 (unknown origin) assessed as dissociation constant by kinomescan assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 367.43, ALogP 3.25, HBA 6, HBD 2, PSA 100.63, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(C)C)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: ZGBMUKYBTQDMSL-IRPRDAAMSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of full length recombinant human ADAMTS-4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1531.74
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(O)c3c(n2)CCSC3)cc1
InChIKey: WOPOPFZLTYYWDV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 300.43, ALogP 3.94, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): CC(=O)c1cc([N+](=O)[O-])c(Sc2cc(Cl)cc(Cl)c2)s1
InChIKey: RHFNQWOCAYQTSO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by Ub-PLA2 assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 348.23, ALogP 5.32, HBA 5, HBD 0, PSA 60.21, QED 0.43
Compound (SMILES): Cc1nc2cc(-c3cc(C(=O)NCCO)ccc3Oc3ccc(F)cc3F)ccc2[nH]c1=O
InChIKey: VBSXZLUOPFVFLH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 620.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 451.43, ALogP 3.69, HBA 5, HBD 3, PSA 104.31, QED 0.41
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2C)c1C
InChIKey: DEIQMHQKNKSDSU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 450.58, ALogP 5.62, HBA 6, HBD 1, PSA 78.27, QED 0.45
Compound (SMILES): Cl.O=C(c1ccc(Nc2ncc(F)c(-c3ccc4scnc4c3)n2)cn1)N1CCNCC1
InChIKey: ZFZGGEQJORZBKU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of hexa His-tagged DYRK2 (72 to 479 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as substrate phosphorylation using 4E-BP1 as substrate in presence of [gamma33-P]ATP incubated for 2 hrs by scintillation counter analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.49, ALogP 3.08, HBA 8, HBD 2, PSA 95.93, QED 0.51
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3OCCCN(C)C)c2C)c1
InChIKey: PGCUNHIJNHJXDY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 495.62, ALogP 4.47, HBA 8, HBD 1, PSA 90.74, QED 0.42
Compound (SMILES): C[n+]1c(/C=C/c2ccc(N3CCCCC3)cc2)sc2ccccc21.[I-]
InChIKey: JEQDQXSGEXASFB-UHFFFAOYSA-M
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human recombinant Alpha-synuclein assessed as dissociation constant by fluorometric method
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 335.5, ALogP 4.89, HBA 2, HBD 0, PSA 7.12, QED 0.62
Compound (SMILES): Cc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(S(=O)(=O)N4CCNCC4)cc3)nc12
InChIKey: ZBDTXFBDQXGKME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl (unknown origin) assessed as inhibition constant
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 511.01, ALogP 3.7, HBA 8, HBD 3, PSA 120.34, QED 0.37
Compound (SMILES): O=C(c1cnc(C2CC2)o1)N1CCC(O)(Cn2cnn3c(-c4ccc(F)cc4)ncc3c2=O)CC1
InChIKey: KYFPUOPIRTXAHG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 478.48, ALogP 2.23, HBA 9, HBD 1, PSA 118.76, QED 0.47
Compound (SMILES): O=C(CCc1cc2ccccc2s1)N1CCN(c2ccc(O)cn2)CC1
InChIKey: MRMZDIDRDSTEAB-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16798
Assay: Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 3 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 367.47, ALogP 3.28, HBA 5, HBD 1, PSA 56.67, QED 0.77
Compound (SMILES): COc1ccccc1-n1c(=O)c2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: AYFGNXVCSIXEDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 565.68, ALogP 4.76, HBA 10, HBD 2, PSA 110.33, QED 0.29
Compound (SMILES): N#Cc1cccc(-c2ccc3ncc(-c4ccc(F)c(F)c4)c(N4CCC(N)CC4)c3c2)c1O
InChIKey: UMOMWBWZSVVANT-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 456.5, ALogP 5.35, HBA 5, HBD 2, PSA 86.17, QED 0.43
Compound (SMILES): CCCCCNNC(=O)c1ccc(Br)cc1
InChIKey: FSOILGKPVXNZLM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using acetylated 7-amino-4-methylcoumarin (AMC) as peptide substrate measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 285.19, ALogP 2.87, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): C=CCc1cc(-c2ccc(O)c(CC=C)c2)c(O)c(C(c2cc(Cl)cc(Cl)c2)N2CCC(C)CC2)c1
InChIKey: SDQVMHGHIQVKSQ-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by microplate reader analysis
Measurement: IC50 = 14940 nM (pChEMBL 4.829999923706055)
Descriptors: MW 522.52, ALogP 8.35, HBA 3, HBD 2, PSA 43.7, QED 0.29
Compound (SMILES): CC(C)Oc1ccncc1NC(=O)c1ccnn2c(NCC3CC3)cnc12
InChIKey: JKVBLFAUDIBMEH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREILSRRP[ps]ERYR-NH2 as substrate incubated for 20 hrs
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 366.43, ALogP 2.99, HBA 7, HBD 2, PSA 93.44, QED 0.67
Compound (SMILES): Cc1ccc(C2=NN(C(N)=O)C(c3cn(-c4ccccc4)nc3-c3ccccc3)C2)cc1
InChIKey: KSZXWXDISXBCDK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 421.5, ALogP 5.08, HBA 4, HBD 1, PSA 76.51, QED 0.5
Compound (SMILES): C/C=C1\CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C4=NN(C)[C@H](c5ccc(OC)cc5)[C@H]4C[C@@H]32)C1
InChIKey: OTGLWZLJGQKPBS-PPFPCKEQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 3396.25 nM (pChEMBL 5.46999979019165)
Descriptors: MW 446.68, ALogP 7.25, HBA 3, HBD 0, PSA 24.83, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2/C=NN(c3ccccc3C(=O)O)C2=O)cc1
InChIKey: SXKXNSIRUQIHKZ-MOSHPQCFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 387.38, ALogP 0.83, HBA 7, HBD 3, PSA 154.52, QED 0.65
Compound (SMILES): Cc1ccncc1-c1ccnc2c1cnn2-c1ccc(F)cc1
InChIKey: BHPWWJZAABEVHT-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 304.33, ALogP 3.93, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): CCCC(C)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2OC)c1C
InChIKey: LCZDEXFSZLWZDC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 1006.2 nM (pChEMBL 6)
Descriptors: MW 480.61, ALogP 5.71, HBA 7, HBD 1, PSA 87.5, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccc(C)cc2)[C@H](Cc2c[nH]c3ccccc23)NC12C(=O)Nc1ccccc12
InChIKey: WJDVHYGWBJVHBY-HDXZJQDKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 14240 nM (pChEMBL 4.849999904632568)
Descriptors: MW 583.69, ALogP 6.06, HBA 5, HBD 3, PSA 92.45, QED 0.23
Compound (SMILES): COc1ccc(-c2ccc(O[C@@H]3CCCC[C@H]3C)c(NC(=O)Nc3ccc(C)cc3)c2)cc1C(=O)O
InChIKey: IIOVUBJRJCFTAX-KBMIEXCESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) expressed in human HeLa cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.58, ALogP 6.97, HBA 4, HBD 3, PSA 96.89, QED 0.33
Compound (SMILES): CCOc1ccc2nc(N3CCCN(C(=S)Nc4ccccc4F)CC3)c(C#N)cc2c1
InChIKey: RQXUPDSAFGWKMO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.56, ALogP 4.55, HBA 5, HBD 1, PSA 64.42, QED 0.59
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)C3(c4ccccc4)CC3)CC2CN(C)C)c1
InChIKey: IUBIXQKNBOMHGJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubated for 90 mins by scintillation method
Measurement: Ki = 233.6 nM (pChEMBL 6.630000114440918)
Descriptors: MW 408.54, ALogP 3.02, HBA 4, HBD 1, PSA 53.01, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3c4n(c5ccccc35)CCOC4)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: BCNOQNVAMICQON-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGR-induced EGFR phosphorylation in human A549 cells pretreated for 2 hrs followed by EGF stimulation by immune assay
Measurement: IC50 = 2969 nM (pChEMBL 5.53000020980835)
Descriptors: MW 576.1, ALogP 5.16, HBA 9, HBD 2, PSA 96.78, QED 0.25
Compound (SMILES): COc1cc(/C=C/c2nnc(-c3ccc(F)cc3F)o2)ccc1O
InChIKey: OAGDEHOMTUDPHF-XVNBXDOJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 330.29, ALogP 3.9, HBA 5, HBD 1, PSA 68.38, QED 0.79
Compound (SMILES): Cc1nn(C)c2cc(N(Cc3cccnc3)C(=O)NCCCn3cncc3C)ccc12
InChIKey: YGUKJNXJUAUYIE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using L-glutamine-7-amido-4-methylcoumarin as substrate incubated for 10 mins in presence of pyroglutamyl peptidase by fluorometry analysis
Measurement: IC50 = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 417.52, ALogP 3.59, HBA 6, HBD 1, PSA 80.87, QED 0.47
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccccc1C#N
InChIKey: VHPFTNQBEVOOBJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 434.54, ALogP 4.28, HBA 4, HBD 3, PSA 114.85, QED 0.6
Compound (SMILES): CCOc1ccc([N+](=O)[O-])c(N/N=C/c2ccccn2)n1
InChIKey: JMZJSGQYELQNFT-OQLLNIDSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate incubated for 10 mins followed by substrate addition and measured for 20 mins by Fluorescence microplate reader assay
Measurement: IC50 = 9520 nM (pChEMBL 5.019999980926514)
Descriptors: MW 287.28, ALogP 2.23, HBA 7, HBD 1, PSA 102.54, QED 0.5
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2cc(B(O)O)ccc2OC)n1
InChIKey: SWKFLTCUTKSJJW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human wild type ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus-infected Sf21 cells using LANCE Ultra ULight-PolyGT substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 117.8 nM (pChEMBL 6.929999828338623)
Descriptors: MW 526.83
Compound (SMILES): CC(=O)N[C@H](C(=O)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1)c1ccccc1
InChIKey: JTZSWAOQPXWXKK-VWLOTQADSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 493.39, ALogP 5.34, HBA 4, HBD 2, PSA 76.02, QED 0.37
Compound (SMILES): Cc1c(Cl)cc(Nc2nc(N)nc(COc3ccc4c(C)cc(=O)oc4c3)n2)cc1Cl
InChIKey: HFNMDSJCGMCRQT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 458.31, ALogP 4.81, HBA 8, HBD 2, PSA 116.16, QED 0.41
Compound (SMILES): Cc1c(CN2CCN(C(=O)CC3CC3)[C@@H](C)C2)cc(F)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: OQVYJXKNWORIJP-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 477.58, ALogP 3.91, HBA 4, HBD 1, PSA 69.72, QED 0.66
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)c1ccc(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)cc1
InChIKey: COPVVTFPKPDAFX-SFHVURJKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 520.57, ALogP 2.89, HBA 9, HBD 5, PSA 167.63, QED 0.18
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](CNS(=O)(=O)c3ccc(C(=O)O)cc3)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIKey: AWWBCTMRCFTUFB-XNIJJKJLSA-O
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of P32-[alpha-GTP] cap radiolabelled RNA binding to recombinant eIF4E (unknown origin) assessed as decrease in cross linked RNA-eIF4E complex formation preincubated with UV radiation for 30 mins followed by RNase addition and measured after 30 mins by SDS-PAGE based autoradiographic analysis
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 481.47, ALogP -2.57, HBA 10, HBD 6, PSA 213.74, QED 0.2
Compound (SMILES): CC1(C)CN(S(C)(=O)=O)c2ccccc2N1Cc1ccccc1
InChIKey: YMFXFAWCZDRIPQ-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.45, ALogP 3.25, HBA 3, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): O=C(c1ccc(-n2nnc3ccccc32)cc1)N(c1ncccc1Cl)[C@@H]1CCCNC1
InChIKey: QZKXSJDZZRUOAK-GOSISDBHSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human C-terminal V5 epitope tagged PCSK9 by luciferase reporter assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 432.92, ALogP 3.87, HBA 6, HBD 1, PSA 75.94, QED 0.53
Compound (SMILES): N=C(NCCCCCCCCN1CCCCCCOc2ccccc2CNC(=N)NC1=O)NC(=O)NCCO
InChIKey: UNFFAFHOSIHTPB-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human AMCase using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 546.72, ALogP 2.83, HBA 6, HBD 8, PSA 174.69, QED 0.12
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)O[C@H](C)C(C)(C)C)nc2C2(CCC(F)(F)CC2)C1(C)C
InChIKey: BQJACMMFLPJGCR-CYBMUJFWSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21463
Assay: Antagonist activity at TSHR in rat FRTL-5 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 438.52, ALogP 5.05, HBA 5, HBD 1, PSA 84.42, QED 0.7
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)[O-])CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.C[N+](C)(C)CCO
InChIKey: FCSMPCXOESPQIC-YIKLTSIESA-M
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR (unknown origin) by FRET assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 527.77, ALogP 4.03, HBA 5, HBD 4, PSA 123.93, QED 0.35
Compound (SMILES): Cn1ccc2cc(C(=S)Nc3ccc(F)cc3)ccc21
InChIKey: QACLGIOVWKCGSP-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 45 mins by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 284.36, ALogP 4.11, HBA 2, HBD 1, PSA 16.96, QED 0.71
Compound (SMILES): O=C(c1cccc(-c2ccc3ncccc3c2)c1)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1
InChIKey: UYXOURXUCUKCLL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 479.54, ALogP 3.38, HBA 7, HBD 1, PSA 92.73, QED 0.43
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(C3CCCNC3=O)cc2)c1OC
InChIKey: VARDNFBNQCTKJB-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 dependent IFNalpha-stimulated STAT3 phosphorylation in human Jurkat cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 557.61, ALogP 3.18, HBA 8, HBD 5, PSA 163.44, QED 0.27
Compound (SMILES): O=C(c1ccc(-c2n[nH]c3ncc(Cc4cc(F)ccc4F)cc23)cc1)N1CCNCC1
InChIKey: IYGYLJCBDORCAU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate in presence of ATP incubated for 30 mins by HTRF KinEASE assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 433.46, ALogP 3.54, HBA 4, HBD 2, PSA 73.91, QED 0.52
Compound (SMILES): COc1ccc([C@H]2NN=C3[C@@H]2C[C@H]2[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]32C)cc1
InChIKey: KTSPWAXTVMFUCR-ZCNRRNOXSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 2910.72 nM (pChEMBL 5.539999961853027)
Descriptors: MW 416.57, ALogP 5.23, HBA 4, HBD 1, PSA 50.69, QED 0.72
Compound (SMILES): CN1CCN(C(C(=O)N2CCN(c3ncnc4[nH]cc(Br)c34)CC2)c2ccc(Cl)cc2)CC1
InChIKey: MECMVUIPPJEYFL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using Ser/Thr06 peptide substrate measured after 1 hr by FRET based Z-LYTE kinase assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 532.87, ALogP 3.01, HBA 6, HBD 1, PSA 71.6, QED 0.56
Compound (SMILES): O=C(NCCc1ccc(-c2ccccc2)cc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCc4ccc(-c5ccccc5)cc4)[C@H](C(=O)NCCc4ccc(-c5ccccc5)cc4)C3)cc2)C[C@H]1C(=O)NCCc1ccc(-c2ccccc2)cc1
InChIKey: VMVLDKXGFBMVPN-VGUKHLMCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1165.45
Compound (SMILES): CCCN(c1ccc(F)c(Cl)c1)c1ncnc2cc(OC)c(OCCCN3CCOCC3)cc12
InChIKey: NXVJACSNCQKDTE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR incubated for 2 hrs by ELISA assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 488.99, ALogP 5.08, HBA 7, HBD 0, PSA 59.95, QED 0.37
Compound (SMILES): O=C(Nc1cncc(-c2ccccc2)c1)c1ccnc(NC(=O)C2CCCC2)c1
InChIKey: UFOSROJETSAJRO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 386.46, ALogP 4.52, HBA 4, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): Cc1c(NC2CCOCC2)nc(-c2cccc(CNC(=O)[C@@H](N)CO)c2)nc1-c1ccncc1
InChIKey: LORGBJZTEDYKIJ-NRFANRHFSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 462.55, ALogP 2.04, HBA 8, HBD 4, PSA 135.28, QED 0.4
Compound (SMILES): CCCCn1c(-c2ccc(NC(=O)Cc3ccc(S(=O)(=O)CC)cc3)cc2)nc2ccc(C)cc21
InChIKey: QUBJKOIRJMCTPX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 489.64, ALogP 5.79, HBA 5, HBD 1, PSA 81.06, QED 0.32
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc(N)c(c2)OCc2cc(F)ccc2C1=O
InChIKey: HZCMQKCVEKESHL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Binding affinity to human recombinant ALK L1196M mutant (1093 to 1411 residues) assessed as inhibition constant using 5'FAM-KKSRGDYMTMQIG-CONH2 peptide as substrate in presence of ATP by micro-fluidic mobility shift assay
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 392.39, ALogP 2.24, HBA 7, HBD 1, PSA 110.06, QED 0.63
Compound (SMILES): O=C(O)Cn1cc(-c2nc3ccccc3s2)cc1C(=O)c1ccccc1
InChIKey: RHRBQTPUPIICBC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR in Fischer-344 rat lens using D,L-glyceraldehyde as substrate in presence of NADPH measured after 3 mins by spectrophotometric assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 362.41, ALogP 4.08, HBA 5, HBD 1, PSA 72.19, QED 0.54
Compound (SMILES): O=C(O)c1cccc(CN2CN(C3CCCCC3)C3(CCN(CCCC(=O)c4ccccc4)CC3)C2O)c1
InChIKey: IZDIFGWDWRYNDY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 519.69, ALogP 4.61, HBA 6, HBD 2, PSA 84.32, QED 0.47
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2)c1-c1ccc(Br)c(F)c1
InChIKey: LEJMSQSARPJCRS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 445.28, ALogP 5.5, HBA 4, HBD 2, PSA 66.76, QED 0.39
Compound (SMILES): CCN(CC)CCCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: QESLWZFHJYKHOG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 397.47, ALogP 4.37, HBA 6, HBD 2, PSA 83.14, QED 0.52
Compound (SMILES): CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(F)ccc4n3)o2)cc1
InChIKey: VLHYMZJIZXMXCJ-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 54120 nM (pChEMBL 4.269999980926514)
Descriptors: MW 389.43, ALogP 6.34, HBA 3, HBD 1, PSA 63.33, QED 0.42
Compound (SMILES): CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc(C(F)(F)CO)c4)ncnc3n(C)c2=O)CC1
InChIKey: QJZSCHYGDQYBHR-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of 6His-tagged SOS1 (unknown origin) mediated GST-tagged KRAS G12D activation preincubated for 15 mins followed by KRAS G12D addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 73.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 485.54, ALogP 3.31, HBA 7, HBD 2, PSA 100.35, QED 0.56
Compound (SMILES): CN(CC(N)=O)c1c(C#N)c(-c2ccc(Br)cc2)nc2cnccc12
InChIKey: BCBPYDKBHMSVAH-UHFFFAOYSA-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 cells assessed as reduction in ADP 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 ADP-Glo luminescent assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.25, ALogP 2.85, HBA 5, HBD 1, PSA 95.9, QED 0.73
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1C[C@H]1C[C@H]1CCNC(=O)c1cc2ccccc2[nH]1
InChIKey: JQBHQHNVJCDNEL-PYDOFHOQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 433.56, ALogP 3.36, HBA 5, HBD 3, PSA 96.27, QED 0.53
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2)c2cc[nH]c2c1=O
InChIKey: HCKOJNDQXGXWSS-SNAWJCMRSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of biotinylated small-molecule ligand from recombinant His-tagged BRD9 (unknown origin) measured after 10 mins by TR-FRET assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 322.41, ALogP 3.8, HBA 3, HBD 2, PSA 58.02, QED 0.72
Compound (SMILES): CN1Cc2c(ncnc2N2CCC(C)(CCNS(N)(=O)=O)CC2)NC1=O.Cl
InChIKey: MYXRUJCVXRYTPL-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 383.48, ALogP 0.24, HBA 6, HBD 3, PSA 133.55, QED 0.67
Compound (SMILES): O=C(N[C@]1(c2ccc(OC(F)(F)F)cc2)CCOc2cccnc21)c1ccc2[nH]cnc2c1
InChIKey: YSIUCKAFIKWZEX-QFIPXVFZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 454.41, ALogP 4.31, HBA 5, HBD 2, PSA 89.13, QED 0.48
Compound (SMILES): O=c1c(=O)n(C2CCC2)ccn1Cc1ccc(-c2ccccc2F)nc1
InChIKey: WLCGLZFDVGXYDV-UHFFFAOYSA-N
Target: L-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RQ9
Assay: Inhibition of C-terminal 6-His tagged recombinant human IL4I1 (Gln22 to His567 residues) expressed in CHO cells using Phe/Tyr/Trp as substrate assessed as inhibition of H2O2 production measured after 240 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 351.38, ALogP 2.98, HBA 5, HBD 0, PSA 56.89, QED 0.68
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)Cn2nnnc2N1c1ccccc1
InChIKey: ZQMXFHUNSQWNOK-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 wild type LRRK2 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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 372.39, ALogP 2.61, HBA 7, HBD 2, PSA 104.62, QED 0.57
Compound (SMILES): COc1ccc(Nc2nn3c(-c4ccccc4)cc(-c4ccccc4)nc3c2C(N)=O)c(OC)c1
InChIKey: YQSMYKNXCIPBBV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 161.2 nM (pChEMBL 6.789999961853027)
Descriptors: MW 465.51, ALogP 4.92, HBA 7, HBD 2, PSA 103.77, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1Cc2cc(O)ccc2CN1C(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YELPEZQJDLFVEZ-ZYGUQULWSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Binding affinity to insulin regulated aminopeptidase (unknown origin)
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 786.93, ALogP 1.41, HBA 9, HBD 7, PSA 240.15, QED 0.11
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3cc(N4CCCC4=O)cc(C(F)(F)F)c3)n2)cc1Cl
InChIKey: IYTHMFHSOULRPV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 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 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 492.89, ALogP 4.88, HBA 7, HBD 2, PSA 106.26, QED 0.5
Compound (SMILES): Oc1ccccc1-n1nc(-c2cc(O)c(O)c(O)c2)c2nc(-c3ccccc3)nnc21
InChIKey: MOSXGPHUCWMCKL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 413.39, ALogP 3.37, HBA 9, HBD 4, PSA 137.41, QED 0.33