lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]c2cc(F)c(N3CCC(C(=O)N4CCCC4)CC3)cc2c1/C(=N/Nc1nc(-c2ccc(F)cc2)c(C#N)s1)C(F)(F)F
InChIKey: IDYWVCXRCNJYKR-VDMDNSBISA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 641.67, ALogP 6.97, HBA 7, HBD 2, PSA 100.41, QED 0.13
Compound (SMILES): O=C(O)CNc1nc(N2CC[C@H](F)C2)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: JFYKZLIZYKZERD-AWEZNQCLSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 10110 nM (pChEMBL 5)
Descriptors: MW 414.46, ALogP 3.59, HBA 6, HBD 3, PSA 94.56, QED 0.57
Compound (SMILES): CNC(=O)CN(Cc1c(Cl)cccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCCC2)n1
InChIKey: QSDPHZKZYJSXHM-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.88, ALogP 2.29, HBA 5, HBD 2, PSA 107.63, QED 0.62
Compound (SMILES): Cc1ccc(Nc2nc(/C=C/c3ccccc3)nc3ccccc23)cc1
InChIKey: OKHWBLRPRFHOCI-DTQAZKPQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGE2 production using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 337.43, ALogP 5.85, HBA 3, HBD 1, PSA 37.81, QED 0.51
Compound (SMILES): CN1CCCN(c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1
InChIKey: OPDWXCIBYSABOS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: The DYRK1A kinase assa: Briefly, recombinant DYRK1A kinase, ATP and Ser/Thr peptide 18 were prepared in 1× Kinase buffer to final concentrations of 0.19 μg/mL, 30 μM, and 4 μM respectively. The mixture was allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 served as control reactions. Additionally, an 11-point dose-response curve of Staurosporine (1 uM top) was run to serve as a positive compound control.After incubation, Development Reagent A was diluted in Development Buffer then added to the reaction and allowed to further incubate for one hour at room temperature. The plate was read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer).
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 441.54, ALogP 3.42, HBA 7, HBD 1, PSA 79.18, QED 0.52
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ccccc2)c2ccc(F)cc2)c1O
InChIKey: PGOJJJRTJNEXDS-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of CPM binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by CPM addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 341.34, ALogP 3.18, HBA 5, HBD 3, PSA 82.7, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(SCc4ccccn4)s3)C2)cc1
InChIKey: NBRFXZJIFIXQNC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 370 nM (pChEMBL 6.432000160217285)
Descriptors: MW 479.63, ALogP 4.67, HBA 7, HBD 2, PSA 87.22, QED 0.36
Compound (SMILES): CC(C)(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSCCNC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC1=O
InChIKey: NMAGCJIEXVILTH-QXYUSGOXSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of AlexaFluor647-tagged cyclic peptide binding to avi-tagged-biotinylated human PCSK9 measured after 2 hrs by Lance Streptavidin Europium based FRET assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1443.71
Compound (SMILES): C=CC(=O)Nc1cccc(-c2cc(Nc3cnn(C)c3)ncn2)c1
InChIKey: HUJUUZWPWFHSFM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 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 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 320.36, ALogP 2.75, HBA 6, HBD 2, PSA 84.73, QED 0.71
Compound (SMILES): CN1CCN(CCNC(=O)c2cccc(-c3ccc(F)c(C(=O)Nc4c[nH]nc4C(=O)Nc4ccc(F)cc4)c3F)c2)CC1
InChIKey: OSFZNJFOHBZGNK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B1 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 605.62, ALogP 3.98, HBA 6, HBD 4, PSA 122.46, QED 0.23
Compound (SMILES): CC(C)[C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)CN1
InChIKey: FACBEHZPTAXVNE-SUMWQHHRSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.45, ALogP 4.83, HBA 4, HBD 3, PSA 65.63, QED 0.58
Compound (SMILES): COC(=O)[C@H](C)NC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(OC2CCNCC2)c1.Cl
InChIKey: YZIZQFVUDPCPHQ-YDALLXLXSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 497.38, ALogP 3.3, HBA 6, HBD 4, PSA 121.55, QED 0.44
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)C(=O)N1CCCCC1
InChIKey: VHTHAULOEMCOFP-XCJUXNEMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21(DE3) assessed as reduction in LTB4 and 5-H(P)ETE formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 493.73, ALogP 7.98, HBA 3, HBD 1, PSA 49.77, QED 0.27
Compound (SMILES): Cc1cc(-c2ccc3nc(NC(=O)N4CCC[C@H]4C(N)=O)cn3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: JMKMHSNRONFZMG-YWZLYKJASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- 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 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 487.56, ALogP 2.94, HBA 6, HBD 2, PSA 125.93, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(CCCN2CCC(CN[C@H]3C[C@@H]3c3ccc(-c4ccc(Cl)cc4)cc3)CC2)cc1
InChIKey: IZRBKNQECMLOJZ-IHLOFXLRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 518.1, ALogP 5.92, HBA 4, HBD 3, PSA 64.6, QED 0.23
Compound (SMILES): Cn1cc(-c2cc3c(Nc4ccc(CC(=O)Nc5cc(C(C)(C)C)nn5C)cc4)ncnc3[nH]2)cn1
InChIKey: JYNPEWRXWQEJMQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 483.58, ALogP 4.31, HBA 8, HBD 3, PSA 118.34, QED 0.33
Compound (SMILES): COc1cc(N2CCN(CC3CCN(c4ncc([C@@H]5c6[nH]c7ccccc7c6C[C@@H](C)N5CC(C)(C)F)cn4)CC3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIKey: HWCUOPSCISMUJK-IXGPZBLMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent ligand from human recombinant GST-tagged ER-alpha ligand binding domain (307 to 554 residues) incubated for 15 mins by TR-FRET based competitive assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 791.97, ALogP 4.85, HBA 10, HBD 2, PSA 130.24, QED 0.23
Compound (SMILES): CC(CN(C)C)n1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: IOLABLVENJUGHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 321.38, ALogP 1.97, HBA 6, HBD 1, PSA 58.33, QED 0.75
Compound (SMILES): CC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCCl)c(Cl)c1
InChIKey: ASXNUJLZGQCLNN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of AR in human LNCAP cells transfected with PSA reporter gene assessed as inhibition of R1881-induced PSA luciferase activity pretreated for 1 hr followed by R1881 addition and measured after 24 hrs by luciferase assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 544.89, ALogP 5.68, HBA 6, HBD 1, PSA 90.41, QED 0.33
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)c1ccccc1Nc1ccccc1
InChIKey: CFRFWENQINXUII-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate incubated for 10 mins by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 371.44, ALogP 4.59, HBA 3, HBD 4, PSA 77.15, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2ccc(O)c(c2)C/C=C/CNCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: ZERHMVNHOAJQDO-BSFYRCLISA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Binding affinity to NTS2 (unknown origin)
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 799.03, ALogP 0.98, HBA 10, HBD 9, PSA 258.31, QED 0.1
Compound (SMILES): Cc1nc(Nc2ncnc3c2OCCN3)ccc1NC(=O)Nc1cc(C(C)(C)C)on1
InChIKey: ONWBZZJHDZFKJB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804L mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 424.47, ALogP 3.66, HBA 9, HBD 4, PSA 139.12, QED 0.49
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(SCc4cnc(C(F)(F)F)nc4)s3)C2)cc1
InChIKey: QNQVGWPXBWZBQX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 548.62, ALogP 5.09, HBA 8, HBD 2, PSA 100.11, QED 0.3
Compound (SMILES): Cc1cc(-c2nc(C(=O)Nc3cc4oc(N5CCOCC5)nc4nc3N3CCCC(F)C3)co2)ccn1
InChIKey: HXECBJUGQJREAN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 507.53, ALogP 3.61, HBA 10, HBD 1, PSA 122.65, QED 0.43
Compound (SMILES): Cc1noc(C)c1-c1ccc(Cc2c(C)c3ccc(OCC(O)CN4CCC(C(N)=O)CC4)cc3oc2=O)cc1
InChIKey: XDOLLXBHNGKOAT-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 545.64, ALogP 3.9, HBA 8, HBD 2, PSA 132.03, QED 0.3
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cc1cc(=O)oc2cc(O)ccc12)S(=O)(=O)c1ccc(N)cc1
InChIKey: BPRLETAEQULCNP-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assay
Measurement: IC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 593.7, ALogP 3.06, HBA 8, HBD 4, PSA 163.17, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: PJJQZBOCFJSHGP-HRTOLKJESA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1170.43
Compound (SMILES): CN(C(=S)SSC(=S)N(C)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: ZIALIEBHLHWXFY-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.78, ALogP 8.54, HBA 4, HBD 0, PSA 6.48, QED 0.2
Compound (SMILES): CCCN(CCC)c1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2c(=O)[nH]ccc12
InChIKey: KAVCEJZYJAXPSY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in CHO cells assessed as stimulation of calcium uptake by 45Ca2+ uptake assay
Measurement: EC50 = 2.79 nM (pChEMBL 8.550000190734863)
Descriptors: MW 461.49, ALogP 4.89, HBA 4, HBD 3, PSA 90.12, QED 0.45
Compound (SMILES): O=c1ccc(CN2CCN([C@H]3CC[C@@](O)(c4ccccc4C(F)(F)F)CC3)CC2)c[nH]1
InChIKey: SNABAQWJHPHXJO-LBZQVFOQSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 expressed in HEK293 cells assessed as reduction in Cd2+ influx by calcium-5 fluorescence dye-based FLIPR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 435.49, ALogP 3.34, HBA 4, HBD 2, PSA 59.57, QED 0.77
Compound (SMILES): Clc1ccc(SCCCN2CCn3c(nc4ccccc43)C2)cc1
InChIKey: DCKFNACIHBFETJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor stably expressed in human Chem-1 cells assessed as potentiation of glutamate-induced intracellular calcium level preincubated for 30 mins followed by glutamate addition by fluorescence assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 357.91, ALogP 4.69, HBA 4, HBD 0, PSA 21.06, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O
InChIKey: ZHZBDJFVGOEGSD-QEGGNFSNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 685.18, ALogP -0.08, HBA 7, HBD 8, PSA 249.9, QED 0.07
Compound (SMILES): CNC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)NC[C@H]1CC[C@H](/N=C(\NC2CCCCC2)SCC2=CSC3=NC(C)(C)CN23)CC1
InChIKey: CFYAXNRXEOCJSZ-DUYHBEBVSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 in human Chem-1 cells measured after 90 mins
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 751.03, ALogP 2.5, HBA 11, HBD 5, PSA 174.85, QED 0.08
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)C(NC(=O)Nc1ccccc1F)C2
InChIKey: ZKMDUGLDNKLUCG-IBYCOCQXSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 290.38, ALogP 4.16, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): Cc1cc(CCC(=O)O)c(C)n1-c1ccc(C(C)(C)C)cc1
InChIKey: MVNJXMBRFZVOQM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR-LBD transfected in human HEK293T cells co-expressing pFR-Luc/pRL incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 299.41, ALogP 4.41, HBA 2, HBD 1, PSA 42.23, QED 0.91
Compound (SMILES): Cn1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cn1
InChIKey: JPRFEVKWGIBMIH-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 441.46, ALogP 4.21, HBA 6, HBD 3, PSA 83.45, QED 0.44
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5cn[nH]c5)c4)c3n2)cn1
InChIKey: NVTNPVQFMSQPJQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1 using ERMRPRKRQGSVR substrate by radiometric scintillation assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 341.37, ALogP 4.29, HBA 5, HBD 1, PSA 72.53, QED 0.53
Compound (SMILES): Cc1ccoc1C(=O)Nc1c(F)cc(N2C(=O)c3ccc(F)cc3C2=O)c(F)c1F
InChIKey: FAKWCXIYTJZMEN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 in presence of EC20 concentration of glutamate by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.3, ALogP 4.2, HBA 4, HBD 1, PSA 79.62, QED 0.39
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc3ccccc3c1)c(O)c2O
InChIKey: OIGZSURJFXLNOJ-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of human recombinant PGAM1 by measuring decrease in OD by enzyme based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 445.45, ALogP 3.83, HBA 6, HBD 3, PSA 120.77, QED 0.36
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIKey: AOCOAPQOYKJKHO-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 479.49, ALogP 1.48, HBA 8, HBD 1, PSA 144.02, QED 0.66
Compound (SMILES): Cc1c(-c2ccccc2)cc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F
InChIKey: UVPGOJGEXXHNML-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 478.32, ALogP 6.67, HBA 2, HBD 2, PSA 66.4, QED 0.34
Compound (SMILES): COc1cc(CN2CCN([C@H]3CC[C@@H](c4ccccc4)CC3)CC2)ccc1O
InChIKey: FXORSHIGJKLRCN-SZPZYZBQSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 expressed in HEK293 cells assessed as reduction in Cd2+ influx by calcium-5 fluorescence dye-based FLIPR assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 380.53, ALogP 4.24, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(Nc2ccc3c(N4CCCCC4)c(C(C)=O)c(=O)oc3c2)n1
InChIKey: XLEXQTAZFDJBEA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 488.52, ALogP 5.33, HBA 8, HBD 1, PSA 97.56, QED 0.29
Compound (SMILES): Cn1c(COc2ccccc2)nc2ccc(Oc3ccc(O)c(C(C)(C)C)c3)cc21
InChIKey: HAUIQQVRNSGIBT-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of FITC-RIP140 peptide binding to N-terminal His-tagged human GST-ERRalpha-LBD (290 to 519 residues) expressed in Escherichia coli incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 402.49, ALogP 5.95, HBA 5, HBD 1, PSA 56.51, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O)C1=O
InChIKey: OZAQKXLVJIVSDP-GVRKOWRLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOP (unknown origin) expressed in SH-SY5Y cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 1298.62
Compound (SMILES): COc1cc(F)ccc1-c1ncnc(Nc2cccc(CCS(C)(=O)=O)c2)n1
InChIKey: YOSZIAPYUKGCMJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of His-tagged human CDK9/cyclin T1 expressed in insect cells using biotin Ttds-YISPLKSPYKISEG as substrate preincubated for 15 mins followed by ATP and substrate addition and measured after 25 mins by TR-FRET assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 402.45, ALogP 3.02, HBA 7, HBD 1, PSA 94.07, QED 0.65
Compound (SMILES): O=C(c1nc2ccc(F)cc2[nH]1)c1c[nH]c2c(F)cccc12
InChIKey: CKWAKNVZFMTNNG-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Modulation of PCSK9 in human HepG2 cells assessed as reduction in PCSK9 expression incubated for 24 hrs prior to compound washout followed by compound addition and measured after 24 hrs by ELISA
Measurement: EC50 = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 297.26, ALogP 3.55, HBA 2, HBD 2, PSA 61.54, QED 0.56
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(COc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)n1
InChIKey: HCNHRRIKFKAMQX-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from biotinylated human urine derived RBP4 measured after 16 hrs by scintillation proximity assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 449.35, ALogP 4.43, HBA 5, HBD 1, PSA 75.55, QED 0.68
Compound (SMILES): O=C1c2ccccc2C(=O)C12N1CSC[C@@H]1[C@@H](c1cccs1)[C@@]21CSc2ccccc2C1=O
InChIKey: RFRRMFLABBXMPG-DHTSOJEISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 19120 nM (pChEMBL 4.71999979019165)
Descriptors: MW 489.64, ALogP 5.01, HBA 7, HBD 0, PSA 54.45, QED 0.45
Compound (SMILES): O=C(O)c1cc2c(Nc3cccc4[nH]ccc34)ccc(F)c2[nH]1
InChIKey: VWRDSQPPPLZHAE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.3, ALogP 4.23, HBA 2, HBD 4, PSA 80.91, QED 0.46
Compound (SMILES): O=c1c2cc(F)ccc2nc([C@@H]2CC3(CC3)CN2c2ncnc3[nH]cnc23)n1-c1ccccc1
InChIKey: KXCJUWHLZSRXSU-IBGZPJMESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full-length recombinant His-tagged PI3K p110delta/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 2 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 453.48, ALogP 3.92, HBA 7, HBD 1, PSA 92.59, QED 0.45
Compound (SMILES): COc1ccc(C(=O)N(C)c2ccccc2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIKey: XYDVCLMTZYGXEN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells incubated for 60 mins by FLIPR based Ca2+ mobilization assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 542.68, ALogP 6.24, HBA 5, HBD 1, PSA 79.31, QED 0.31
Compound (SMILES): CCN(CC)C(=O)/C=C/c1ccc(OC(=O)N(C)C)c(OC)c1
InChIKey: HSCGFHIZLBSWKK-PKNBQFBNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 320.39, ALogP 2.64, HBA 4, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): Cn1cc(/C(=N/Nc2nc(-c3ccc(Cl)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
InChIKey: TZRVWNPJHRZYJG-UOZKZNBHSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 642.13, ALogP 7.16, HBA 10, HBD 1, PSA 91.36, QED 0.15
Compound (SMILES): O=S(=O)(Oc1ccc2ccccc2c1)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: MCESCPFKWAIDJB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 15060 nM (pChEMBL 4.820000171661377)
Descriptors: MW 486.55, ALogP 5.11, HBA 6, HBD 2, PSA 93.06, QED 0.38
Compound (SMILES): Fc1ccc(CN2CCC3(CC2)NCCc2c3[nH]c3ccccc23)c(F)c1
InChIKey: XJYVLAKGCUCUNA-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR N1303K mutant (unknown origin) expressed in rat FRT cells assessed as increase in VX-770-stimulated chloride current in presence of forskolin by short circuit method
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 367.44, ALogP 4.08, HBA 2, HBD 2, PSA 31.06, QED 0.72
Compound (SMILES): N#Cc1ccc(/C=C(\Cl)[N+](=O)[O-])cc1
InChIKey: FANJWHGFCTYOCN-WEVVVXLNSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human wild type FBPase expressed in Escherichia coli BL12 (DE3) by malachite green method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 208.6, ALogP 2.37, HBA 3, HBD 0, PSA 66.93, QED 0.43
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1cc(C(N)=O)c(NC(=O)c2ccn[nH]2)s1
InChIKey: XQLRKFUMNTYTAA-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o- cells co-expressing YFP incubated for 10 mins by halide potentiator assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 419.49, ALogP 1.64, HBA 6, HBD 3, PSA 138.25, QED 0.53
Compound (SMILES): O=C1OC(c2ccccc2)OC(=O)C1=Cc1cc(Br)c(O)c(OCc2ccccc2)c1
InChIKey: LGIUJINBFPXWRQ-WQRHYEAKSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 481.3, ALogP 4.92, HBA 6, HBD 1, PSA 82.06, QED 0.32
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HTTJWDFVHKLONF-LJDFNAPDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in HEK293-A cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 248.6 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1055.21
Compound (SMILES): Cn1cc(-c2cc(-c3ccc(C(=O)O)cc3)cnc2N)cn1
InChIKey: JPEDGYGPKQOCLA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 294.31, ALogP 2.43, HBA 5, HBD 2, PSA 94.03, QED 0.77
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OCCCN1CCCC1
InChIKey: FDHGNGABRSFZEF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 650.69, ALogP 7.22, HBA 9, HBD 2, PSA 114.49, QED 0.14
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)/C=C/c3ccc(F)c(F)c3)ccc12
InChIKey: XPDMGBZIZUTHFQ-XVNBXDOJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.31, ALogP 4.03, HBA 3, HBD 1, PSA 59.31, QED 0.58
Compound (SMILES): CCCN(CCCCc1cn(CCOCCOCCOCCn2cc(CCCCN(CCC)C3Cc4ccccc4C3)nn2)nn1)C1Cc2ccccc2C1
InChIKey: ZCUTVNPWXWDEPM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2R isoform 2 stably expressed in HEK293 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 755.06, ALogP 6.02, HBA 11, HBD 0, PSA 95.59, QED 0.06
Compound (SMILES): Cc1c(S(=O)(=O)N[C@H]2CCN(CCCc3noc4ccccc34)C2)sc2ccc(Cl)cc12
InChIKey: WVWFPNBJDFSYGW-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 490.05, ALogP 4.99, HBA 6, HBD 1, PSA 75.44, QED 0.4
Compound (SMILES): COC(=O)C(C)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIKey: RREBBWCGJCVMTA-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human full-length MCR assessed as inhibition of receptor binding to co-activator peptide by PathHunter assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.89, ALogP 3.6, HBA 5, HBD 1, PSA 77.4, QED 0.66
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2c(N)ncnc21
InChIKey: KVAUYQFSODRWMC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in human U2OS cells pre-incubated 30 mins before neurotrophin addition and measured after 2 hrs by luminescence based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 448.91, ALogP 4.06, HBA 7, HBD 2, PSA 115.79, QED 0.43
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2c(cccc2[N+](=O)[O-])O1
InChIKey: MZUABEOVXQCBDD-CABZTGNLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 264.28, ALogP 1.83, HBA 5, HBD 0, PSA 64.84, QED 0.6
Compound (SMILES): COC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)cc2OC)ncc1Br
InChIKey: VZNNKVLNOPJDRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using casein as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 3.44 nM (pChEMBL 8.460000038146973)
Descriptors: MW 587.54, ALogP 5.65, HBA 10, HBD 2, PSA 91.85, QED 0.32
Compound (SMILES): c1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1
InChIKey: YJVHRHNVCYWWCM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometric scintillation assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 261.28, ALogP 3.88, HBA 3, HBD 1, PSA 54.71, QED 0.6
Compound (SMILES): CCOC(=O)[C@@H](Cc1cnccn1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: JALGAMNPHRBOTO-LJQANCHMSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 394.48, ALogP 2.75, HBA 5, HBD 2, PSA 93.21, QED 0.74
Compound (SMILES): O=C(Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6ccoc6)cncc5[nH]4)c3c2)c1)c1ccccc1
InChIKey: VFOGOBDGQIBPAQ-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 498.51, ALogP 5.47, HBA 7, HBD 3, PSA 138.27, QED 0.29
Compound (SMILES): COC(=O)CC1c2cccc(C)c2S(=O)(=O)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: XCRJLWWBCWZZFK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 in HEK-Blue hNOD1 cells assessed as secreted alkaline phosphatase reporter activity preincubated for 3 hrs followed by stimulated with lauroyl-gamma-D-Glu-mDAP for 20 hrs by spectrophotometer method
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 427.4, ALogP 3.46, HBA 5, HBD 0, PSA 80.75, QED 0.7
Compound (SMILES): COC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC)ncc1[N+](=O)[O-]
InChIKey: ZOORFMZEFHVRCW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using casein as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 0.577 nM (pChEMBL 9.239999771118164)
Descriptors: MW 521.58, ALogP 4.2, HBA 11, HBD 2, PSA 134.99, QED 0.24
Compound (SMILES): CCOC(=O)c1cnc(N)n2nc(C)nc12
InChIKey: NCJYSJOUGQNVSI-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human N-terminal GST-tagged CK1delta (1 to 294 residues) using casein as substrate measured after 60 mins in presence of ATP by Kinase-Glo reagent-based luminescence assay
Measurement: IC50 = 15170 nM (pChEMBL 4.820000171661377)
Descriptors: MW 221.22, ALogP 0.19, HBA 7, HBD 1, PSA 95.4, QED 0.73
Compound (SMILES): Nc1ncc(-c2ccc(-c3nn[nH]n3)cc2)cc1-c1ccc(Cl)cc1
InChIKey: BXTYOXROXYEMIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 348.8, ALogP 3.83, HBA 5, HBD 2, PSA 93.37, QED 0.59
Compound (SMILES): C[C@H](c1ccccc1)n1cncc1C(=O)N1CCN(c2ccccc2F)CC1
InChIKey: XPVUJNOBOCRPNV-QGZVFWFLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293T cells assessed intracellular cAMP level by HTRF assay
Measurement: EC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 378.45, ALogP 3.59, HBA 4, HBD 0, PSA 41.37, QED 0.7
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@H]1CCCNC(=O)CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)CC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)CSCC(=O)N1
InChIKey: GHYXYSLFDCDLNX-LQJPFGHISA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 4274.02
Compound (SMILES): Cc1cccc(C(=O)n2cc(C#N)c3ncccc32)c1
InChIKey: YYSDWURRUMMAIG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured for every 30 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 261.28, ALogP 2.9, HBA 4, HBD 0, PSA 58.68, QED 0.68
Compound (SMILES): Nc1ccc(NS(=O)(=O)c2ccccc2)cc1F
InChIKey: DXNLPXGYNCZMPX-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in CHO-K1 cells assessed as increase in amplitude of dynamic mass redistribution response by DMR assay
Measurement: EC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 266.3, ALogP 2.21, HBA 3, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): CC(C)c1noc(N2CCC(Oc3cc(N4CCc5cc([S+]([O-])CCO)ccc54)ncn3)CC2)n1
InChIKey: URFSWOFOTNTFBZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 498.61, ALogP 2.82, HBA 10, HBD 1, PSA 123.7, QED 0.46
Compound (SMILES): N#Cc1ccc2c(OCc3ccccc3)c(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)sc2c1
InChIKey: YPNCNELXOCCEGW-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 523.64, ALogP 6.6, HBA 6, HBD 2, PSA 91.22, QED 0.24
Compound (SMILES): COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)Nc2ncccn2)cc1Cl
InChIKey: LXTURKCWHDKPJE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 477.91, ALogP 3.77, HBA 9, HBD 2, PSA 124.04, QED 0.37
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Nc2cc(-c3ccccc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)CC1
InChIKey: TUEACXXGCIOPFY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of recombinant human COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's reagent based enzyme immunoassay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 497.58, ALogP 2.99, HBA 7, HBD 2, PSA 136.62, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H]1CCC(=O)NC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC1=O)C(C)C
InChIKey: HFRLFXSEPWQRGL-HEVODRQGSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1599.76
Compound (SMILES): Cl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCNCC2)cc1)c1ccccc1
InChIKey: ABQWECDWYRSKQR-XLLSWMRESA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 1044 nM (pChEMBL 5.980000019073486)
Descriptors: MW 458.6, ALogP 4.41, HBA 5, HBD 3, PSA 64.96, QED 0.39
Compound (SMILES): FC(F)(F)c1cc(-c2ccccc2)nc2cc(-c3cccs3)nn12
InChIKey: UDAHREJJSMLSSJ-UHFFFAOYSA-N
Target: Far upstream element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AE4
Assay: Inhibition of 6xHis-tagged human FUBP1 expressed in HEK293T cells assessed as reduction in FUBP1 interaction with biotinylated NLC chip immobilized FUSE p21 oligonucleotide incubated for 21 hrs by SPR analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.35, ALogP 5.14, HBA 4, HBD 0, PSA 30.19, QED 0.5
Compound (SMILES): N#C[C@H]1CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)C1
InChIKey: BMWZZHHECRWIQA-ZBFHGGJFSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 483.5, ALogP 3.79, HBA 6, HBD 3, PSA 109.73, QED 0.52
Compound (SMILES): Cc1cc([C@H]2CC[C@H](c3nnc4n3-c3ccc(Cl)cc3C3CC43)CC2)no1
InChIKey: AQRCKNBRGDXJSE-BHTAHFLVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 380.88, ALogP 5.24, HBA 5, HBD 0, PSA 56.74, QED 0.61
Compound (SMILES): COc1ccc(/C=N/NC(=O)Nc2ccc(-c3c(-c4nc[nH]n4)sc(N4CCOCC4)c3C#N)cc2)cc1
InChIKey: YCWPTDMUFGWMPB-WKULSOCRSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 528.6, ALogP 4.07, HBA 9, HBD 3, PSA 140.55, QED 0.24
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N(C)Cc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)cc1
InChIKey: FXWQKOCSQJDDKW-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 451.49, ALogP 3.67, HBA 6, HBD 2, PSA 108.28, QED 0.38
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)Nc2ccccc2)cc1
InChIKey: PROYOBJYJLSJDN-GYZHRQORSA-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 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 458.6, ALogP 6.1, HBA 3, HBD 2, PSA 67.43, QED 0.36