lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(N)(COP(=O)(O)O)C(O)CCCCCCCCCCCCCCC
InChIKey: ZZJWDDMJDJBQKJ-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8CHN6
Assay: Inhibition of rat liver microsomal S1PL
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 407.53, ALogP 4.82, HBA 4, HBD 4, PSA 113.01, QED 0.14
Compound (SMILES): CCCNS(=O)(=O)c1ccc(C2CC(=O)N(C)C2)cc1
InChIKey: UOJMSGYUFCDFLH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4-BD1 (49 to 170 residues) (unknown origin) using Histone H4 peptide as substrate incubated for 1.5 hrs by FRET assay
Measurement: IC50 = 147000 nM (pChEMBL 3.8299999237060547)
Descriptors: MW 296.39, ALogP 1.32, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIKey: SIZCGYPBEMJYPU-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 388.42, ALogP 2.97, HBA 7, HBD 1, PSA 94.07, QED 0.69
Compound (SMILES): CCOC(=O)CNP(=O)(OC[C@@H](Cc1ccccc1)NC(=O)c1cc2ccccc2s1)Oc1ccccc1
InChIKey: ZSDNWNFVBILOIP-FIPDIQNESA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of FITC-WFYpSPFLE from human Pin1 (45-163) catalytic domain by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.59, ALogP 5.6, HBA 7, HBD 2, PSA 102.96, QED 0.16
Compound (SMILES): CN(C)CCCOc1ccc(C(=O)N2c3ccccc3Oc3ccccc32)cc1
InChIKey: KVZBDHYSUJWKQP-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of human N type calcium channel Cav2.2 endogenously expressed in SH-SY5Y cells assessed as calcium influx by FRIPR assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 388.47, ALogP 5.1, HBA 4, HBD 0, PSA 42.01, QED 0.55
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC3(CCC(Cc4cc(C)nc(C)c4)C3)C2)s1
InChIKey: ZKVUTIROLMNHNB-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of OGA in HEK293 cells induced with human Tau P30IL mutant assessed as increase in O-GlcNAcylated protein levels measured after 6 hrs by Hoechst 33342 dye based fluorescence analysis
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 398.58, ALogP 4.35, HBA 5, HBD 1, PSA 58.12, QED 0.81
Compound (SMILES): CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCCCC2)c1
InChIKey: LGEQTKDFNLKGNQ-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 448.47, ALogP 2.63, HBA 4, HBD 2, PSA 94.74, QED 0.65
Compound (SMILES): CC(C)c1nc2c(N3CCNCC3)nccc2n1S(=O)(=O)c1cccc(Cl)c1
InChIKey: QWMKBPOOVMOXIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes incubated for 1 hr by micro-beta plate reader based analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 419.94, ALogP 2.85, HBA 7, HBD 1, PSA 80.12, QED 0.7
Compound (SMILES): Cc1cc(-c2ccc3nc(NC(=O)C(C)C)cn3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: MIOGYNUMVQFNOQ-HNNXBMFYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 4.05, HBA 5, HBD 1, PSA 79.6, QED 0.68
Compound (SMILES): COCCNc1cc(NC(=O)N2CCCc3cc(C(F)F)c(C=O)nc32)ncc1C#N
InChIKey: DZGMBBPPVCVYNF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03142
Assay: Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphorylation incubated for 40 mins
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 430.42, ALogP 3.14, HBA 7, HBD 2, PSA 120.24, QED 0.51
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC(F)(COCc4c(-c5ccccc5Cl)noc4C4CC4)CC3)sc2c1
InChIKey: BFOWYLDFYLUPOG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 560.02, ALogP 6.84, HBA 7, HBD 1, PSA 88.69, QED 0.25
Compound (SMILES): Oc1ccc2cnccc2c1C(c1ccc(F)cc1)N1CCCCC1
InChIKey: XOCXNWTVYPHICX-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.41, ALogP 4.65, HBA 3, HBD 1, PSA 36.36, QED 0.76
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)Nc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZHSPWEPXHHMTBG-OUPOGIBASA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse c-terminal His6-tagged EphA2 Fc (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-FC addition and measured after 4 hrs by ELISA
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 695.95, ALogP 9.36, HBA 4, HBD 4, PSA 120.52, QED 0.16
Compound (SMILES): CCCSc1nc2c(nnn2CCNC(=S)Nc2cccc3ccccc23)c(=O)[nH]1
InChIKey: JWOXNNPMBOVRNU-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21 (DE) cells using H3K4me2 substrate incubated for 30 mins by amplex red assay
Measurement: IC50 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 439.57, ALogP 3.16, HBA 7, HBD 3, PSA 100.52, QED 0.23
Compound (SMILES): O=C(Cc1ccc(O)cc1)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: RAJFIPOIYIBRSD-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 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 427.46, ALogP 2.3, HBA 7, HBD 3, PSA 104.42, QED 0.32
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: RHHJOBKVURZMHE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 383.88, ALogP 3.26, HBA 4, HBD 3, PSA 73.05, QED 0.63
Compound (SMILES): CC(C)(O)c1csc(/C=C/S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIKey: BYXBXRURHOGHOG-MDZDMXLPSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP1 cells assessed as inhibition of IL-1beta production
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 447.58, ALogP 3.47, HBA 6, HBD 3, PSA 108.39, QED 0.65
Compound (SMILES): O=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(O)c(OCc2ccccc2)c1
InChIKey: ATCWXBJHZNSXKK-UYRXBGFRSA-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 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 402.4, ALogP 4.15, HBA 6, HBD 1, PSA 82.06, QED 0.39
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)nc1-c1ccc(OC)cc1
InChIKey: LRGMGVMBUSYGEO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 132.05 nM (pChEMBL 6.880000114440918)
Descriptors: MW 553.64, ALogP 3.11, HBA 9, HBD 1, PSA 131.03, QED 0.42
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIKey: FCNGGHXEZXDYMO-GBTGEVLISA-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1415.66
Compound (SMILES): CC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1ccc(F)cc1
InChIKey: LVUMCSCDEUYWOB-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated for 1 hr followed by fluorogenic probe addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 436.92, ALogP 5.88, HBA 5, HBD 2, PSA 70.93, QED 0.41
Compound (SMILES): O=C1CCSC[C@H](C(=O)Nc2cc(Br)cc(Br)c2)N1
InChIKey: NQASSSYWIWMAOZ-SNVBAGLBSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGlu4 receptor expressed in HEK293 cells co- expressing GIRK channel by thallium mobilization assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 408.12, ALogP 2.77, HBA 3, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): Fc1cccc(CCN2CCn3c(nc4ccccc43)C2)c1
InChIKey: ASYOKTYWNRZCFY-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 295.36, ALogP 3.23, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): C[C@H](NC(=O)C1CC1)C(=O)N1CCC(CCc2c(N)nc(N)nc2Cl)CC1
InChIKey: OHEQORXVQPCHAQ-JTQLQIEISA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of human His-tagged GOAT expressed in baculovirus infected Sf9 cell membrane using desacyl-ghrelin-biotin and octanoyl-CoA as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 394.91, ALogP 1.38, HBA 6, HBD 3, PSA 127.23, QED 0.63
Compound (SMILES): Nc1ccc(-c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cc2)cn1
InChIKey: BZMFJQIBADNJSR-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 354.34, ALogP 4.89, HBA 3, HBD 2, PSA 67.59, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C56CC(C5)C6)c4n3)cc2)CC1
InChIKey: LUNQSGPHDRPPNB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human full-length N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged Cyclin-T1 (1 to 726 residues) expressed in baculovirus expression system using PEP as substrate incubated for 17 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 7.08 nM (pChEMBL 8.149999618530273)
Descriptors: MW 445.57, ALogP 3.14, HBA 7, HBD 1, PSA 69.53, QED 0.65
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(CN3CCN(S(N)(=O)=O)CC3)cc2)nc2ccsc12
InChIKey: MFLAVNPTRFOLPB-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase L100I mutant in HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 575.72, ALogP 4.7, HBA 9, HBD 2, PSA 137.47, QED 0.29
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3[C@H]2CCNC2)cn1
InChIKey: YOLPRRNNZJSPRL-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600) expressed in baculovirus infected Sf21 cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 15 mins followed by addition of ATP and measured after 30 mins by fluorescence polarisation assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 368.45, ALogP 0.08, HBA 9, HBD 2, PSA 105.32, QED 0.78
Compound (SMILES): Cn1ccc2c(S(=O)(=O)N[C@@H]3CCN(CCCc4noc5ccccc45)C3)cccc21
InChIKey: RDXPMJJNBGHREI-QGZVFWFLSA-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 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 438.55, ALogP 3.3, HBA 6, HBD 1, PSA 80.37, QED 0.48
Compound (SMILES): COc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC1(F)CC1
InChIKey: YZMMWVWLDOCLCK-CLYVBNDRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 495.62, ALogP 4.87, HBA 5, HBD 2, PSA 56.42, QED 0.44
Compound (SMILES): O=C(O)c1ccc2c3n(nc2c1)[C@@H]1[C@H](C3)N(CC2CC2)[C@@]2(C(=O)Nc3nc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: LPDZTJPCRROKAL-CEEAJLFKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: AlphaScreen Assay: 15 μL of compound in 20% DMSO (serial pre-dilutions of compound are done in 100% DMSO) is pipetted to the wells of a white OptiPlate-96 (Perkin Elmer). A mix consisting of 20 nM GST-MDM2 protein (aa 23-117) and 20 nM biotinylated p53 wt peptide (encompassing aa 16-27 of wt human p53, amino acid sequence QETFSDLWKLLP-Ttds-Lys-Biotin, molecular weight 2132.56 g/mol) is prepared in assay buffer (50 mM Tris/HCl pH 7.2; 120 mM NaCl; 0.1% bovine serum albumin (BSA); 5 mM dithiothreitol (DTT); 1 mM ethylenediaminetetraacetic acid (EDTA); 0.01% Tween 20). 30 μL of the mix is added to the compound dilutions and incubated for 15 min at rt while gently shaking the plate at 300 rounds per minute (rpm). Subsequently, 15 μL of premixed AlphaLISA Glutathione Acceptor Beads and AlphaScreen Streptavidin Donor Beads from PerkinElmer (in assay buffer at a concentration of 10 μg/mL each) are added and the samples are incubated for 30 min at rt in the dark (shaking 300 rpm). Afterwards, the signal is measured in a PerkinElmer Envision HIS Multilabel Reader using the AlphaScreen protocol from Perkin Elmer.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 578.43, ALogP 5.4, HBA 6, HBD 2, PSA 100.35, QED 0.31
Compound (SMILES): CCCCC/N=C(\C)c1c(O)c2ccccc2oc1=O
InChIKey: ABLRUWAXOWUJKO-GZTJUZNOSA-N
Target: Myosin-2 (SINGLE PROTEIN), Bos taurus
UniProt: Q9BE41
Assay: Inhibition of actin-activated bovine heart muscle myosin 2 assessed as phosphate level incubated for 6 to 24 mins by spectrophotometric method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 273.33, ALogP 3.5, HBA 4, HBD 1, PSA 62.8, QED 0.51
Compound (SMILES): O=C(C1CC1)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: BXFKAZKFCLPFBI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 430.56, ALogP 4.78, HBA 3, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(NC(=O)C6CC6)c5)cc34)cn2)CC1
InChIKey: GWJTXCUUTIPNOQ-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 = 1 nM (pChEMBL 9)
Descriptors: MW 496.58, ALogP 3.37, HBA 7, HBD 3, PSA 119.14, QED 0.37
Compound (SMILES): O=[N+]([O-])/C(Cl)=C/c1ccc(Cl)cc1
InChIKey: BHJZCMCYOIOWOI-VMPITWQZSA-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 218.04, ALogP 3.15, HBA 2, HBD 0, PSA 43.14, QED 0.43
Compound (SMILES): Cc1ccc(C(CCCCNC(=O)Nc2ccc(Cl)cc2)c2ccc(C)cc2)cc1
InChIKey: CAFAIONORVBTNZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: Ki = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 420.98, ALogP 7.08, HBA 1, HBD 2, PSA 41.13, QED 0.38
Compound (SMILES): Cl.Oc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1
InChIKey: ZOZXHFMUDIUESR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 298.77, ALogP 3.76, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)Nc1nc(N2CCOCC2)c2ccccc2n1
InChIKey: PROUHMJIHSECPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using 4EBP1 as substrate after 120 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 93.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 505.56, ALogP 3.31, HBA 8, HBD 3, PSA 138.44, QED 0.36
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: GHXSRNDWXMXOLF-AVCZWDQHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Phe-Arg-AMC fluorogenic peptide as substrate preincubated for 2 mins followed by substrate addition and measured for 5 mins by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 610.55, ALogP 6, HBA 4, HBD 2, PSA 91.22, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)NC2CSc3ccc(F)cc3C2)cc1Cl
InChIKey: UENOUPVSZYKLRD-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of MALT1 in human OCI-LY3 cells assessed as reduction in BCL10 cleavage measured after 24 hrs by ELISA
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 366.85, ALogP 4.33, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): COc1cc(OC)c(Cl)c(COc2cnc(Nc3c(C)cccc3NCC=O)nc2)c1Cl
InChIKey: JOHIKBITJWWHQQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human His-tagged FGFR4 (781 to 1338 residues) cytoplasmic domain expressed in baculovirus expression system using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 477.35, ALogP 5.04, HBA 8, HBD 2, PSA 94.6, QED 0.39
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QXCGFTALUXEHMH-GBAJAIRZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1351.58
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)c4ccc(Cl)c(Cl)c4)cc3)c2cc1OC
InChIKey: QIPOQKVHSDLZFR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 469.33, ALogP 5.95, HBA 6, HBD 2, PSA 85.37, QED 0.36
Compound (SMILES): O=c1ccc(CN2CCN([C@H]3CC[C@@H](c4ccccc4C(F)(F)F)CC3)CC2)c[nH]1
InChIKey: RURIRNJZIOAGFF-KDURUIRLSA-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 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 419.49, ALogP 4.24, HBA 3, HBD 1, PSA 39.34, QED 0.81
Compound (SMILES): CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCCCCC2)n1
InChIKey: LPCRQNJYZNNDIO-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 463.49, ALogP 2.42, HBA 5, HBD 2, PSA 107.63, QED 0.63
Compound (SMILES): Cc1cccn2c(-c3ccc(O)cc3)c(N)nc12
InChIKey: BPUGMMFDXGULNQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using di-ubiquitin as substrate by fluorescence based assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 239.28, ALogP 2.6, HBA 4, HBD 2, PSA 63.55, QED 0.69
Compound (SMILES): O=c1c2c(F)cccc2nc([C@@H]2CC3(CC3)CN2c2ncnc3[nH]cnc23)n1C1CCCCC1
InChIKey: YSVROKJIHFCSRM-SFHVURJKSA-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 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 459.53, ALogP 4.44, HBA 7, HBD 1, PSA 92.59, QED 0.49
Compound (SMILES): Cc1ccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)nc2n1
InChIKey: LRGJQXSFXJZLFZ-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 363.78, ALogP 1.87, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): O=c1n(Cc2nc3nc(Cl)ccc3[nH]2)cc(Cc2ccc(Cl)cc2Cl)n1CC(F)F
InChIKey: DSIRUKGDOYEIKH-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GW9
Assay: Inhibition of mitochondrial MetRS-mediated mitochondrial protein synthesis in human HepG2 cells measured after 6 days by ELISA
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 472.71, ALogP 4.79, HBA 5, HBD 1, PSA 68.5, QED 0.41
Compound (SMILES): Cc1cc(-c2cnc3cc(-c4ccc(C5CNCCN5)cc4)ccn23)c2ccccc2n1
InChIKey: UQEFQNWFVJXGDE-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 419.53, ALogP 4.76, HBA 5, HBD 2, PSA 54.25, QED 0.44
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccnc(N)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: VDWJMNIZTFKBIL-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 423.52, ALogP 4.94, HBA 4, HBD 2, PSA 87.9, QED 0.49
Compound (SMILES): CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(N[C@@H]5CCOC[C@@H]5N)c(C)n4)n3)cc12
InChIKey: MMDSNDJJYFIJMV-DLBZAZTESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 476.55, ALogP 1.49, HBA 11, HBD 4, PSA 149.83, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)N(CCN2CCOCC2)c2ccc3nc(N)sc3c2)cc1
InChIKey: RFCAJNBBUVOTHA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate measured after 15 mins by fluorescence assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 411.53, ALogP 3.56, HBA 6, HBD 2, PSA 83.72, QED 0.67
Compound (SMILES): COC(=O)C(c1ccc(F)cc1Cl)n1ccc2c(NS(C)(=O)=O)cccc21
InChIKey: ZOUOILXCAQNFLB-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 410.85, ALogP 3.57, HBA 5, HBD 1, PSA 77.4, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2Cc2ccccc2)cc1
InChIKey: HJKJVKYNZUKOHD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 98.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 380.47, ALogP 2.85, HBA 3, HBD 2, PSA 89.26, QED 0.69
Compound (SMILES): CC(=O)Nc1ncc(CN2CC3(CCN(c4cc(C)nc5ncnn45)C3)C2)s1
InChIKey: DSEWUBFXIVTHKH-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of OGA in HEK293 cells induced with human Tau P30IL mutant assessed as increase in O-GlcNAcylated protein levels measured after 6 hrs by Hoechst 33342 dye based fluorescence analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.5, ALogP 1.56, HBA 9, HBD 1, PSA 91.55, QED 0.71
Compound (SMILES): CC(C)=C1C(=O)Nc2ccc(NS(=O)(=O)c3cccc4c(N(C)C)cccc34)cc21
InChIKey: GZGXQYOLXNNYED-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) preincubated for 15 mins followed by peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 421.52, ALogP 4.45, HBA 4, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): N#Cc1cccnc1N1CCN(c2nc(Nc3ccc(F)cc3)nc(Nc3cccc(C(F)(F)F)c3)n2)CC1
InChIKey: AXLNTCKCVCFQGU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 535.51, ALogP 5.11, HBA 9, HBD 2, PSA 105.89, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)Nc1cccnc1
InChIKey: HBPIIEKLPQMRBU-INIZCTEOSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) assessed as increase in calcium mobilization by cellular based FLIPR assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 405.3, ALogP 4.02, HBA 3, HBD 3, PSA 83.12, QED 0.68
Compound (SMILES): c1cncc(-c2cncc3[nH]c(-c4n[nH]c5ncc(-c6cncnc6)cc45)cc23)c1
InChIKey: PLLXPGDJMOZWRS-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 390.41, ALogP 4.02, HBA 6, HBD 2, PSA 108.92, QED 0.47
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IQTYAIDQWVICRK-KCHLEUMXSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human N-terminal His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL using GPKRIA peptide and SAM as substrate pre-incubated for 10 mins in presence of SAM followed by substrate addition by SAHH coupled fluorescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 557.7, ALogP 2.2, HBA 5, HBD 4, PSA 147.62, QED 0.24
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2)n2nc(SCc3csc4ccc(Cl)cc34)nc2n1
InChIKey: RFGWGWQXPLGJHN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 455.97, ALogP 6.48, HBA 7, HBD 1, PSA 55.11, QED 0.31
Compound (SMILES): COc1ccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)nc2c1
InChIKey: ZTZVJBTUHDHTQA-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 378.79, ALogP 2.17, HBA 6, HBD 1, PSA 77.63, QED 0.74
Compound (SMILES): C[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]1F)c1ccccc1
InChIKey: QSVSVGVDQVCPQR-KSMPBXBHSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 565.82, ALogP 2.59, HBA 10, HBD 5, PSA 189.15, QED 0.19
Compound (SMILES): Nc1nc(NCc2ccccc2)nc2nc(-c3cc(O)cc(O)c3)nn12
InChIKey: BDZLJIIBZDDHSI-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 349.35, ALogP 1.79, HBA 9, HBD 4, PSA 134.48, QED 0.44
Compound (SMILES): CC[C@]1(O)[C@H](O)C[C@H](c2ccncc2NC(=O)c2nc(-c3ncccc3F)ccc2N)C[C@@H]1C
InChIKey: JXVXKOPUJQFJEO-IBUDROQVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using Bad peptide NH2-AGAGRSRHSSYPAGT-OH as substrate measured after 10 mins in presence of ATP by luciferase-luciferin based Kinase-Glo luminescence assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 465.53, ALogP 3.53, HBA 7, HBD 4, PSA 134.25, QED 0.45
Compound (SMILES): Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(C(N)=O)cc3)c(=O)n([C@@H](C)C3CC3)c2n1
InChIKey: XEPKOKIMGBEFLS-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Reporter Gene Assay: A nuclear receptor transactivation assay is performed to quantitate the ability of test compounds to inhibit RORγ transactivation of a luciferase reporter. A similar assay is described in: Khan et al., Bioorganic & Medicinal Chemistry Letters 23 (2013), 532-536. The system uses transiently transfected HEK 293 cells cotransfected with two plasmids (pGL4.3, luc2P/GAL4UAS/Hygro, and pBIND, Gal4DBD hRORC LBD1-3). The positive control is co-transiently transfected with both plasmids, and the negative control contains the pGL4.3 promoter sequence. Assays are assembled in 384 well plates where transiently transfected cells and test compound at varying concentrations are incubated for 20-24 h.The next day, assays plates are taken out and equilibrated at RT for 20-30 minutes. Bright-Glo Luciferase Assay System is used to detect Luciferase production. After addition of Bright GLO detection reagent, the plates are incubated at RT for 20 minutes. The plates are read on an Envision plate reader to measure luminescence signal. The RLU signal is converted to POC relative to control and blank wells.
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 496.58, ALogP 3.51, HBA 9, HBD 2, PSA 141.57, QED 0.38
Compound (SMILES): O=C(NCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1ccc(Cl)cc1
InChIKey: MHPULKQGFRPBIS-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human CRAF using MEK1 as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 120.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 492.97, ALogP 5.15, HBA 7, HBD 2, PSA 84.21, QED 0.31
Compound (SMILES): COc1ccc(OC)c(-c2ccc(-c3cn(-c4cccc(C(=O)O)c4)nn3)cc2)c1
InChIKey: MSEBYKNHKCQMPV-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of STIM1/Orai1 (unknown origin) expressed in HEK293 cells assessed as reduction in tBHQ-induced calcium response
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 401.42, ALogP 4.32, HBA 6, HBD 1, PSA 86.47, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSCC(=O)NCCCCNC(=O)CSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)CN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O
InChIKey: IOUISNPZPTTXMV-OJRDVGHJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 92900 nM (pChEMBL 4.03000020980835)
Descriptors: MW 2620.98
Compound (SMILES): Cc1ncc(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-n2cccn2)cc1
InChIKey: BHKYRGGQPRITFC-SFTDATJTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor stably expressed in CHO cells assessed as increase in Ach-induced intracellular calcium level preincubated for 10 mins followed by addition of Ach at EC20 concentration by Fluo-8AM dye based FLIPR TETRA method
Measurement: EC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 392.46, ALogP 2.05, HBA 6, HBD 2, PSA 89.27, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1Oc1ccc(-c2n[nH]c3ncnc(N)c23)cc1
InChIKey: TZUXNKWUPQNEOO-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-poly GAT as substrate measured after 1 hr by LANCE ULTRA kinase assay
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 603.6, ALogP 5.81, HBA 8, HBD 3, PSA 131.28, QED 0.21
Compound (SMILES): Cn1c(=O)sc2cc(NC(=O)CCN3CCC(c4ccccc4)CC3)ccc21
InChIKey: YUAYWEFHGSCEGY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 395.53, ALogP 3.81, HBA 5, HBD 1, PSA 54.34, QED 0.71
Compound (SMILES): C(=C\c1cc2ccc(C3=NCCN3)cc2o1)\c1cc2ccc(C3=NCCN3)cc2[nH]1
InChIKey: KOUAOUCNWIWSBZ-WAYWQWQTSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human His-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H4-20 as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 395.47, ALogP 3.78, HBA 5, HBD 3, PSA 77.71, QED 0.49
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C#CCOCCc2ccc(Cl)cc2)cc1O
InChIKey: NIMMHBWSIJAMQM-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FITC-HIF1alpha (556 to 574 residues) binding to PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 388.81, ALogP 1.87, HBA 5, HBD 3, PSA 108.75, QED 0.49
Compound (SMILES): C[C@H](Nc1nc(N)ncc1C#N)c1cc2ccc(F)cn2c(=O)c1-c1ccccc1
InChIKey: BEKNBNVBYJPBSS-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 400.42, ALogP 3.52, HBA 7, HBD 2, PSA 109.1, QED 0.54
Compound (SMILES): [2H]C([2H])([2H])N1C(=O)[C@H](F)C[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: PDJZLHFYLDTXLV-VZMYYEGZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 642.54, ALogP 4.9, HBA 4, HBD 0, PSA 74.76, QED 0.35
Compound (SMILES): COc1ccc(N(C(=O)C(F)(F)Br)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIKey: NGERKAWALMXUOL-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 557.84, ALogP 5.83, HBA 4, HBD 1, PSA 58.64, QED 0.34
Compound (SMILES): c1cncc(NCc2ccc3nc(NC4CCCCC4)sc3c2)c1
InChIKey: VHPGEYWBRUFZHZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by Eu-labeled anti-His antibody addition and measured after 90 mins by FRET based LanthaScreen assay
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 338.48, ALogP 5.05, HBA 5, HBD 2, PSA 49.84, QED 0.68
Compound (SMILES): O=S(=O)(NCCCNc1cc(-c2[nH]c(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1cccc(F)c1
InChIKey: KEFBHLMWZBEWRF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 543.62, ALogP 5.43, HBA 6, HBD 4, PSA 120, QED 0.17
Compound (SMILES): c1csc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)nc45)cc23)c1
InChIKey: VTOYMPNIOUQFPP-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 493.6, ALogP 5.42, HBA 7, HBD 3, PSA 104.4, QED 0.3
Compound (SMILES): CC(=O)Nc1cccc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)c1
InChIKey: AREJUGAYBXWFOK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substrate measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 481.56, ALogP 2.74, HBA 9, HBD 3, PSA 134.5, QED 0.23
Compound (SMILES): NC(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1
InChIKey: XAOVCENYRWWHPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphorylation using peptide 11 as substrate measured after 30 mins in presence of 30 uM ATP by caliper EZ reader analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 366.43, ALogP 3.15, HBA 6, HBD 3, PSA 118.81, QED 0.62
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccc2ccccc2c1
InChIKey: MWSUUVZYCIDQKV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using AMC arachidonyl amide as substrate pre-incubated for 50 mins followed by substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 472.42, ALogP 5.84, HBA 4, HBD 1, PSA 44.81, QED 0.44
Compound (SMILES): COc1cccc(Cn2cnc3ccc(-c4cn[nH]c4)cc3c2=O)c1
InChIKey: QQJKCGXOHWHBQV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human PKBalpha
Measurement: IC50 = 1449 nM (pChEMBL 5.840000152587891)
Descriptors: MW 332.36, ALogP 2.84, HBA 5, HBD 1, PSA 72.8, QED 0.62
Compound (SMILES): O=S(=O)(/C=C/c1cccnc1Cl)c1ccc(Cl)cc1
InChIKey: AQVGQLBDWUVWPI-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 314.19, ALogP 3.83, HBA 3, HBD 0, PSA 47.03, QED 0.81
Compound (SMILES): Cc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncccc23)[C@@H](C)C1
InChIKey: OIZGGNJJLMUGKL-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic receptor M4 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 406.51, ALogP 4.14, HBA 4, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: XDMAKXFFNWEQHI-CZNDGZOLSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]-neurotensin from human recombinant NTS1 stably expressed in CHO-K1 cell membranes incubated for 60 mins by gamma counter method
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 859.09, ALogP -0.1, HBA 10, HBD 13, PSA 344.06, QED 0.04
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)c1cccc2c1CCC2)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1
InChIKey: QCDJQYMNCGDGFE-MHZLTWQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC1 expressed in HEK293F cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 549.7, ALogP 6.25, HBA 5, HBD 3, PSA 99.77, QED 0.18
Compound (SMILES): C[C@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N
InChIKey: UCJZOKGUEJUNIO-QMTHXVAHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of 6x-histidine tagged human SHP2 (Met1-L525 residues) expressed in Escherichia coli BL21 Star (DE3) using IRS1_pY1172(dPEG8)pY122 incubated for 30 mins by fluorescence based DIFMUP assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 421.96, ALogP 2.17, HBA 9, HBD 3, PSA 129.2, QED 0.68
Compound (SMILES): C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(OC)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIKey: ZCXWTLWQAVJEAL-UHFFFAOYSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: Binding affinity to signal peptide of human CD4-YFP expressed in CHO-K1 cells assessed down-modulation of CD4 surface expression incubated for 24 hrs by flow cytometry
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 555.72, ALogP 3.74, HBA 6, HBD 0, PSA 96.88, QED 0.45
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccccc4)cc3)ccnc2cc1OCCCCCCC(=O)NO
InChIKey: OFOCUZOOTYLYIC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 75.03 nM (pChEMBL 7.119999885559082)
Descriptors: MW 544.61, ALogP 6.51, HBA 7, HBD 4, PSA 131.04, QED 0.09