lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2cc(Cl)cc(OC)c2)c1.O=C(O)C(F)(F)F
InChIKey: LWDMNNQLXDXZLW-GJFSDDNBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 578.14, ALogP 3.73, HBA 6, HBD 5, PSA 149.48, QED 0.21
Compound (SMILES): CNC(=O)c1nc(C)n2ccc(Nc3nccc(-n4cc([C@@H]5C[C@@H](F)CN5C)cn4)n3)cc12
InChIKey: MSNZEHCCRXNMBZ-WBVHZDCISA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 449.49, ALogP 2.44, HBA 9, HBD 2, PSA 105.27, QED 0.48
Compound (SMILES): C=CCSc1nc2nc(C)cc(Nc3ccc(F)cc3)n2n1
InChIKey: ARKOWDAJNJDCSX-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 315.38, ALogP 3.59, HBA 6, HBD 1, PSA 55.11, QED 0.58
Compound (SMILES): CNc1cc(F)cc2c(NCC3(N)CCC3)c(C(=O)Nc3ccc(C(=O)O)cc3)c(=O)[nH]c12.O=CO
InChIKey: GRAJFAWNYNRYPL-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 453.47, ALogP 2.95, HBA 6, HBD 6, PSA 149.34, QED 0.32
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1cccc(Cl)c1
InChIKey: BETFTEFXCDVDHP-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 527.05, ALogP 7.32, HBA 4, HBD 2, PSA 67.43, QED 0.22
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(C)noc2cc1OCC(=O)NCCN1CCOCC1
InChIKey: BONQAYQBVVFMQB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 583.46, ALogP 2.54, HBA 9, HBD 2, PSA 132.23, QED 0.37
Compound (SMILES): CC(C)CCOc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)N[C@H](CO)c1ccccc1
InChIKey: YWCJSOAZZNHMGE-DYQZNNLLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 453.54, ALogP 2.74, HBA 6, HBD 3, PSA 111.99, QED 0.51
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccco2)n1
InChIKey: ZOUMLWONJPQIET-RNIPGJKVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 475.43, ALogP 3.52, HBA 7, HBD 3, PSA 110.54, QED 0.52
Compound (SMILES): COc1cc(N2C[C@@H](C)N[C@@H](C)C2)ccc1Nc1ncc2c(n1)-c1ccc(C)cc1NC(=O)N2
InChIKey: YEUMCRKFUPOKOM-IYBDPMFKSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by by Lanthascreen assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 459.55, ALogP 4.35, HBA 7, HBD 4, PSA 103.44, QED 0.46
Compound (SMILES): COc1ccc(-c2c3c4cc(OC)c(OC)cc4[nH]c(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
InChIKey: UXDKWMOSJYFNNQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR (696 to C terminal end) (unknown origin) using poly (Glu-Tyr) as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by ELISA
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 512.52, ALogP 5.2, HBA 8, HBD 3, PSA 114.65, QED 0.29
Compound (SMILES): O=C(CN1CCc2ccc(F)cc21)N1CCCC1
InChIKey: VTMJUDFKGWCUES-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 248.3, ALogP 1.81, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CN(C)c1ccc(Nc2ncnc3sc4c(c23)CCN(C(=O)c2ccccn2)C4)cc1NC(=O)c1ccco1
InChIKey: DSQAQUMQWFLMHF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin) using biotinylated CTnI as substrate by HTRF analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 539.62, ALogP 4.94, HBA 9, HBD 2, PSA 116.49, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc3c(C)noc3cc2C)cc1
InChIKey: TYZCYGGSVMERPT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 332.38, ALogP 3.25, HBA 5, HBD 1, PSA 81.43, QED 0.79
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIKey: SGPWCCRYWGDWPY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK3beta H350L mutant expressed in baculovirus infected Sf21 cells using prephosphorylated polypeptide as substrate incubated for 1 min followed by substrate addition and measured after 30 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 550.64, ALogP 4.11, HBA 9, HBD 2, PSA 139.59, QED 0.28
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccncc12
InChIKey: BSOULYWSPPMXDY-JTQLQIEISA-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 7.699999809265137)
Descriptors: MW 328.81, ALogP 2.84, HBA 5, HBD 3, PSA 78.52, QED 0.69
Compound (SMILES): FC(F)Sc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: CTTRZYCHOADLNP-JTQLQIEISA-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 443.45, ALogP 5.12, HBA 5, HBD 3, PSA 65.63, QED 0.38
Compound (SMILES): Cc1ccc2nn(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)c(=O)n2n1
InChIKey: CUWZYIIUHANOOC-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): CNS(=O)(=O)c1ccc(CNC(=O)c2cnc(OC)c3c2cnn3-c2ccc(F)cc2)cc1
InChIKey: XCGQNCJLJMSYMR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at GAL4 DBD-fused human RORgamma LBD expressed in pGL4.3 luc2P/GAL4UAS/hygro and pBIND transfected HEK293 cells assessed as inhibition of RORgamma driven transcriptional activity incubated for 20 to 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 469.5, ALogP 2.41, HBA 7, HBD 2, PSA 115.21, QED 0.43
Compound (SMILES): COc1ccc(Nc2nc(/C=C/c3ccccc3)nc3ccccc23)cc1
InChIKey: AIPDYBCWUMJJDC-LFIBNONCSA-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 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 353.43, ALogP 5.55, HBA 4, HBD 1, PSA 47.04, QED 0.51
Compound (SMILES): FC(F)(F)c1ccc(/C=N\C2CCN(Cc3ccccc3)C2)cc1
InChIKey: TWJVTBLXKNKWSB-FMCGGJTJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 1039 nM (pChEMBL 5.980000019073486)
Descriptors: MW 332.37, ALogP 4.4, HBA 2, HBD 0, PSA 15.6, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cccc(/N=N/c2ccc(O)c3ccccc23)c1
InChIKey: ZPHXJQQHGKOPRT-VHEBQXMUSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant human N-terminal Met and 6-His-tagged Glyoxalase-1 (Ala2 to Met184 residues) using glutathione and methylglyoxal as substrates preincubated for 15 mins followed by enzyme addition by double beam UV-vis spectrophotometric method
Measurement: IC50 = 52190 nM (pChEMBL 4.28000020980835)
Descriptors: MW 327.37, ALogP 3.61, HBA 5, HBD 2, PSA 105.11, QED 0.72
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ccc(C(=O)N(C)C)nn2)c1OC
InChIKey: YRGAWFHWYYVABX-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain (unknown origin) by HTRF assay
Measurement: IC50 < 0.25 nM (pChEMBL 9.60200023651123)
Descriptors: MW 490.52, ALogP 2.1, HBA 9, HBD 3, PSA 151.33, QED 0.43
Compound (SMILES): CCCCCCn1nc(C(=O)NC(C)(C)CO)cc1C(C)(C)C
InChIKey: HEWRXXLHNPMREQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 323.48, ALogP 3.26, HBA 4, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: NAQIPIOFNXTKIE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate incubated for 10 mins followed by ATP addition and measured after 30 mins in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 406.45, ALogP 3.07, HBA 6, HBD 3, PSA 108.48, QED 0.61
Compound (SMILES): CCCCc1cn(-c2ccc(NC(=O)Nc3cc(OC4CCOC4)ccc3C)cc2)nn1
InChIKey: IJWIKHLLGOFHOI-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of human DDX3X using dsRNA as substrate measured every 30 sec for 40 mins by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 435.53, ALogP 4.73, HBA 6, HBD 2, PSA 90.3, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VMXXGMXKBZOAIQ-UJTCAOKRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 3476.89
Compound (SMILES): COc1ccc2[nH]cc(CCCN3CCN(C(=O)CN4CCN(C(=O)c5ccc(F)cc5)CC4)CC3)c2c1
InChIKey: BTDMKOIDBOVVDK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 521.64, ALogP 2.85, HBA 5, HBD 1, PSA 72.12, QED 0.49
Compound (SMILES): O=C(CCCCCCC(=O)Nc1n[nH]c2cc(-c3ccsc3)ccc12)NO
InChIKey: DGACHWPRSSQBRX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to end residues) expressed in sf9 insect cells using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 386.48, ALogP 4.08, HBA 5, HBD 4, PSA 107.11, QED 0.25
Compound (SMILES): CC(=O)N(C)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1
InChIKey: YZEMWSBQZKHSLT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 receptor (unknown origin)
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 425.5, ALogP 4.6, HBA 5, HBD 0, PSA 58.81, QED 0.52
Compound (SMILES): CCCCOC(=O)CC1c2cc(C)cc(C)c2S(=O)(=O)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: OEZVKLHHUVAVOP-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 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 483.51, ALogP 4.94, HBA 5, HBD 0, PSA 80.75, QED 0.43
Compound (SMILES): Nc1ccccc1NC(=O)CCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: DTYFUDJQBIEZCX-LFVJCYFKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length C-terminal FLAG-tagged human HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.31, ALogP 2.64, HBA 6, HBD 5, PSA 137.04, QED 0.14
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(CNC(=O)c3sc4ccccc4c3OCc3ccccc3)c2)cc1OC
InChIKey: SMVLTUXESQYWTR-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 552.65, ALogP 6.68, HBA 6, HBD 2, PSA 85.89, QED 0.2
Compound (SMILES): COc1cccc(CN2CCC(Nc3c(C(=O)NC4CC4)cnc4[nH]ccc34)CC2)c1
InChIKey: RWRVMMQVVSXYFS-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 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 419.53, ALogP 3.54, HBA 5, HBD 3, PSA 82.28, QED 0.55
Compound (SMILES): Nc1cc([C@H](CCOCc2ccccc2)c2ccccc2)c2nn[nH]c2n1
InChIKey: GNBHYSWAZWACPR-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 359.43, ALogP 3.67, HBA 5, HBD 2, PSA 89.71, QED 0.49
Compound (SMILES): O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: PQLXJJYCMDHNBD-QYVSTXNMSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells incubated for 60 mins before addition of AMP and further incubated for 60 mins by colorimetric assay
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 435.76, ALogP -0.18, HBA 10, HBD 5, PSA 172.08, QED 0.29
Compound (SMILES): O=C(Nc1cc2cc(-c3cncs3)ccc2cn1)C1(F)CCCCC1
InChIKey: DZIRRGIBESUXBL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1902 nM (pChEMBL 5.71999979019165)
Descriptors: MW 355.44, ALogP 4.97, HBA 4, HBD 1, PSA 54.88, QED 0.72
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(/N=N\c2ccccc2)cc1)C(=O)O
InChIKey: IRHLQGNGQCQOJO-XTUDTMOTSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin) expressed in HEK293T cells incubated for 14 to 16 hrs under irradiation by hybrid Gal4 reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 449.51, ALogP 6.44, HBA 5, HBD 2, PSA 91.12, QED 0.23
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(S(C)(=O)=O)cc4n3)C2)cc1
InChIKey: MPOVNMQJTKXOAG-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 479.56, ALogP 2.87, HBA 7, HBD 2, PSA 121.36, QED 0.52
Compound (SMILES): NCC[C@@H]1CCC[C@H](c2ccccc2)C1
InChIKey: VOCNKBDRLMNOEE-JSGCOSHPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 203.33, ALogP 3.31, HBA 1, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(F)cc1
InChIKey: IKWQWSKSKJKRIZ-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 326.33, ALogP 1.81, HBA 5, HBD 1, PSA 76.88, QED 0.79
Compound (SMILES): CC(C)C(/C=C1\SC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: SIHNGHGMKNMOEZ-JAIQZWGSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 422.48, ALogP 4.94, HBA 4, HBD 2, PSA 79.03, QED 0.58
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N3CCS/C3=N/C#N)o2)cc1
InChIKey: ZTCMBLQAVPZEHR-FBMGVBCBSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U-937 cells derived PDE4B using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.37, ALogP 3.28, HBA 5, HBD 0, PSA 69.6, QED 0.8
Compound (SMILES): Cc1ccc2nn(CC(=O)N[C@@H](C)c3ccc(Cl)cc3)c(=O)n2n1
InChIKey: KAQUKHDGAARCSA-NSHDSACASA-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 345.79, ALogP 1.73, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): Clc1cnc2nc(N3CCNCC3)c3nncn3c2c1
InChIKey: PVXMKQSOGUMXCY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: HotSpot Assay: In vitro profiling protein kinases was performed using the HotSpot assay platform. Briefly, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compounds were delivered into the reaction, followed 15-20 minutes later by addition of a mixture of ATP (Sigma, St. Louis Mo.) and 33P ATP (Perkin Elmer, Waltham Mass.) to a final concentration of 10 μM. Reactions were carried out at room temperature for 120 min, followed by spotting of the reaction mixtures onto P81 ion exchange filter paper (Whatman Inc., Piscataway, N.J.). Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. After subtraction of background derived from control reactions containing inactive enzyme, kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle (dimethyl sulfoxide) reactions. IC50 values and curve fits were obtained using Prism (GraphPad Software).Reaction Conditions: Buffer Conditions: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/mL BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO. ATP concentration: 10 μM. Reaction Time: 2 hours. Compound 3 was tested at 10 concentrations as follows with a comparison to the common kinase inhibitor reference compound staurosporine. Compounds were tested in a 10-point IC50 mode with 3-fold serial dilution starting at 10 uM. Control Compound was tested in a 10-point IC50 with 3-fold serial dilution starting at 20 uM.
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 289.73, ALogP 0.74, HBA 7, HBD 1, PSA 71.24, QED 0.71
Compound (SMILES): Cc1nn(C)cc1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: PCDLASLXDUVOPP-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 455.49, ALogP 4.52, HBA 6, HBD 3, PSA 83.45, QED 0.42
Compound (SMILES): O=C(Cc1nnc(-c2ccc3ncccc3c2)o1)NCc1ccc(F)cc1Cl
InChIKey: FMLZGNWRAHQSQF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 396.81, ALogP 3.94, HBA 5, HBD 1, PSA 80.91, QED 0.55
Compound (SMILES): COc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIKey: CIZOSCVUGRBXEZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 407.49, ALogP 4.21, HBA 6, HBD 0, PSA 51.91, QED 0.51
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(O)cc4)cc23)c1F
InChIKey: QCFRDDTZAXOJRF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 472.47, ALogP 3.99, HBA 6, HBD 3, PSA 125.04, QED 0.35
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccc(Br)cc2)CC1
InChIKey: NANMKYQQTXRMJO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK3beta H350L mutant expressed in baculovirus infected Sf21 cells using prephosphorylated polypeptide as substrate incubated for 1 min followed by substrate addition and measured after 30 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 584.54, ALogP 4.97, HBA 7, HBD 2, PSA 96.45, QED 0.37
Compound (SMILES): COc1nc(OC)c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc1-c1ccc(C#N)cc1
InChIKey: WFXPFVNRBVVQFZ-YYFXGUOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of fluorescently labelled tracer binding to human ERG by competitive binding assay
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 557.69, ALogP 6.76, HBA 6, HBD 1, PSA 78.61, QED 0.2
Compound (SMILES): CCOP(=O)(Cc1ccc(Nc2ncc3scc(-c4ccccc4OC)c3n2)cc1)N1CCOCC1
InChIKey: UGYFXTRYBRHBRT-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) expressed in baculovirus expression system using tyrosine kinase peptide as substrate measured after 50 mins in presence of ATP by homogenous time resolved flourescence assay
Measurement: IC50 = 351.5 nM (pChEMBL 6.449999809265137)
Descriptors: MW 524.58, ALogP 6.17, HBA 8, HBD 1, PSA 85.81, QED 0.26
Compound (SMILES): O=C(Nc1nc(-c2ccc(O)cc2O)cs1)c1ccc(CO)cc1
InChIKey: VFSMHHKHPYWSIO-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase using L- DOPA as substrate by MBTH based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.38, ALogP 2.97, HBA 6, HBD 4, PSA 102.68, QED 0.58
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: MQYDZECZUXXXBB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 621.52, ALogP 7.26, HBA 8, HBD 2, PSA 119.24, QED 0.17
Compound (SMILES): CN1CCN(CC2Cc3cc(Cl)ccc3O2)CC1
InChIKey: RNUOFCMNVAUGMR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter analysis
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 266.77, ALogP 1.89, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): C#CCN(C)CCCCOc1ccc2c(c1)OCCC2=O
InChIKey: CJMPLSFFZNCOPY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 287.36, ALogP 2.38, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3(C(=O)OC[C@H](C)CO)CC3)nc12
InChIKey: XUEPZMOPXCQOLW-CYBMUJFWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 437.45, ALogP 2.28, HBA 9, HBD 1, PSA 112.25, QED 0.56
Compound (SMILES): CC(C)c1ccc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)s1
InChIKey: IZCJJYPBJDKVSI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 660.82, ALogP 6.61, HBA 8, HBD 2, PSA 128.17, QED 0.17
Compound (SMILES): CNCC[C@H](Oc1cccc(N2CCN(C)c3ncccc3C2=O)c1)c1cccs1
InChIKey: UYQPTSPEQOJDJK-FQEVSTJZSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 422.55, ALogP 3.97, HBA 6, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): O=C(SCCc1ccc(O)cc1)SCc1ccccc1
InChIKey: PFQCHQAIVRVJAJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-induced human A-431 cells assessed as reduction in kynurenine production using tryptophan as substrate measured after 24 hrs by microplate reader assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 304.44, ALogP 4.72, HBA 4, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): CCCCCn1cc(-c2cccc(OC)c2)nc1N.Cl
InChIKey: NBODXIMAMRTSTO-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 259.35, ALogP 3.33, HBA 4, HBD 1, PSA 53.07, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: CJLSMARBIMWEEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 456.59, ALogP 1.34, HBA 5, HBD 4, PSA 147.46, QED 0.49
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cc(F)cc(-c2ncc(C(=O)N(C)C)cn2)c1OC
InChIKey: FWRUAGWEKWPRAU-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain (unknown origin) by HTRF assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 508.51, ALogP 2.23, HBA 9, HBD 3, PSA 151.33, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)O
InChIKey: YVLJKZXGCDJLBZ-WSKGSGNSSA-N
Target: Syntenin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00560
Assay: Inhibition of syntenin-PDZ1-2 domain (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 5 mins by fluorescence polarization assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 690.75, ALogP -5.02, HBA 12, HBD 12, PSA 341.7, QED 0.04
Compound (SMILES): N#Cc1ccc(Nc2cc(NCCCc3ccccc3)nc(-c3ccccc3)n2)cc1
InChIKey: FQZCMALWZKOTSE-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as reduction in pheophorbide A efflux measured after 2 hrs by flow cytometry
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 405.51, ALogP 5.8, HBA 5, HBD 2, PSA 73.63, QED 0.36
Compound (SMILES): CC(C)[C@@H]1CC[C@H](Nc2nccc(-c3c[nH]c4ccccc34)n2)CN1
InChIKey: FFNYRLQYKOHGDF-YOEHRIQHSA-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 7.699999809265137)
Descriptors: MW 335.46, ALogP 3.81, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): C/C(=N\NC(N)=S)c1nnn(-c2ccc(C(=O)O)cc2)c1C
InChIKey: CEYOMRXFAPHFIJ-VIZOYTHASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by colorimetric analysis
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 318.36, ALogP 0.83, HBA 6, HBD 3, PSA 118.42, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3ccccc3c2Br)c(Cl)c1)c1cccc(O)c1O
InChIKey: YSMVJDVCDPFJNK-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Inhibition of SPAK (unknown origin) by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 484.73, ALogP 6.71, HBA 4, HBD 3, PSA 78.79, QED 0.28
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1cccc([N+](=O)[O-])c1
InChIKey: OHTLCRCIBFEGFP-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 537.6, ALogP 6.57, HBA 6, HBD 2, PSA 110.57, QED 0.16
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccc([N+](=O)[O-])cc2O1
InChIKey: KGERICSLPNAGOM-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7nAChR in rat hippocampus membranes preincubated for 5 mins followed by [125I]alpha-bungarotoxin addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 264.28, ALogP 1.83, HBA 5, HBD 0, PSA 64.84, QED 0.6
Compound (SMILES): C=CC(=O)NCCNc1c(NCc2ccc(Nc3ncc(Cl)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)c(=O)c1=O
InChIKey: YZUIZEJFTKKNAR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate measured after 1 hr by ADP-glo luminescence assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 610.1, ALogP 2.81, HBA 11, HBD 5, PSA 171.28, QED 0.08
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3ccccc3)cnc2O1
InChIKey: BEUBCPQEVZGSKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 259.29, ALogP 2.44, HBA 4, HBD 0, PSA 56.26, QED 0.74
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ncnc2cc1OCCCO.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: SYXRTOKEPPZITH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 597.58, ALogP 6.12, HBA 9, HBD 3, PSA 131.48, QED 0.16
Compound (SMILES): COc1cccc(Nc2ccc(Cl)c3c2cc(C(=O)NS(=O)(=O)c2cccc(CC(C)C)c2)n3C)c1
InChIKey: ZUZDASRRNPYIQH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 526.06, ALogP 5.9, HBA 6, HBD 2, PSA 89.43, QED 0.3
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(F)cccc12
InChIKey: DANHPTZRLVRGSN-ZDUSSCGKSA-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 339.42, ALogP 3.49, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: HFYGZSYNMMUSHT-AODPUEIUSA-N
Target: Golgi-associated PDZ and coiled-coil motif-containing protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HD26
Assay: Binding affinity to C-terminal His6 tagged CAL PDZ domain (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr using FAM-ANSRWPTSII-OH probe by fluorescence polarization based competition assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 1293.53
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(Cl)cc5F)c4)no3)cc2)cc1
InChIKey: XOQGOVGMCFSJKB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 578.07, ALogP 7.43, HBA 7, HBD 2, PSA 110.01, QED 0.21
Compound (SMILES): CS(=O)(=O)N1CCC[C@@H]1CNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: SXEJGTMLSPHRPR-SNVBAGLBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293T cells assessed as reduction in N-formylkynurenine production incubated for 12 hrs by microplate reader analysis
Measurement: IC50 = 333.65 nM (pChEMBL 6.480000019073486)
Descriptors: MW 477.32, ALogP 2.06, HBA 8, HBD 3, PSA 132.95, QED 0.25
Compound (SMILES): Cc1cc(-c2ccnc(Nc3ccn(C)n3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIKey: ILRURZBRPBCUGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21 insect cells using fluorescein-labeled polyGAT peptide substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 461.6, ALogP 4.61, HBA 8, HBD 2, PSA 97.62, QED 0.44
Compound (SMILES): COc1ccc([C@H](C)NC(=O)Cn2nnc3ccc(C(F)(F)F)cc3c2=O)cc1
InChIKey: FUWMUUAHZQTWMB-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 406.36, ALogP 2.7, HBA 6, HBD 1, PSA 86.11, QED 0.7
Compound (SMILES): COc1cccc(Nc2ccc(Cl)c3c2cc(C(=O)NS(=O)(=O)c2ccc(CC(C)C)s2)n3C)c1
InChIKey: BKFHITYZBFXRPP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 532.09, ALogP 5.96, HBA 7, HBD 2, PSA 89.43, QED 0.29
Compound (SMILES): Cc1ccc2c(-c3ccnc4[nH]ccc34)cnn2n1
InChIKey: MJIAIWZDAWCWQS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 249.28, ALogP 2.58, HBA 4, HBD 1, PSA 58.87, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@@H]1CCCNC(=O)CSC[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)CSCC(=O)N1
InChIKey: CZKFFLGKTRICFA-RVWFEAGWSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in absence of 10% FBS by HTRF assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 4725.49
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC(c3cc4c(-c5c[nH]c6ccccc56)ccnc4[nH]3)C2)cc1
InChIKey: RLDIQIMAVKQKSJ-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 475.55, ALogP 5.47, HBA 3, HBD 3, PSA 93.88, QED 0.29
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n2cc(C(=O)N3CCCC3)nc12
InChIKey: HHCHQSDJGQGHPG-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 498.59, ALogP 3.18, HBA 9, HBD 2, PSA 107.76, QED 0.4
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@](C)(Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: FMSRRVOJFSAXHJ-YRUIFXMOSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1210.45
Compound (SMILES): C=CC(=O)N1CCC=C(c2ccc(C(C(=O)Nc3cc(C4CC4)[nH]n3)C(C)C)cc2)C1
InChIKey: MHGIJKPXAGPHGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 418.54, ALogP 4.47, HBA 3, HBD 2, PSA 78.09, QED 0.65
Compound (SMILES): C=C(C)c1cccc([C@H](CC(=O)O)C(=O)N2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: HLYAJAMUFRQZFN-DVECYGJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.58, ALogP 4.51, HBA 4, HBD 2, PSA 82.53, QED 0.62
Compound (SMILES): O=C(Cn1c(CCCNS(=O)(=O)c2ccccc2)nc2ccccc21)Nc1ccc2c(c1)CCC2
InChIKey: SCMDTPACNZUKIB-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK293 cells assessed as reduction in C12-iE-DAP-induced NF-kappaB activation preincubated for 1 hr followed by C12-iE-DAP stimulation and measured after 18 hrs by SEAP reporter gene based spectrophotometric analysis
Measurement: IC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 488.61, ALogP 4.07, HBA 5, HBD 2, PSA 93.09, QED 0.35
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3cccnc3)ccc12
InChIKey: NSUOMXJJQZTYBL-INIZCTEOSA-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 438.46, ALogP 4.87, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3c(N)c(C(N)=O)c4nc5ccccc5nc43)cc2)cc1
InChIKey: SPRFNSGKUBFUBO-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of full-length human EPHB4 expressed in MEF cells assessed as autophosphorylation by sandwitch-ELISA
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 573.66, ALogP 5.69, HBA 8, HBD 4, PSA 158.77, QED 0.21
Compound (SMILES): O=C(NC(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)COCc1cn(CCOCCOc2ccc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)c1cc(C(=O)NC(COCc2cn(CCOCCOc3ccc(-c4cn(C[C@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)(COCc2cn(CCOCCOc3ccc(-c4cn(C[C@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)COCc2cn(CCOCCOc3ccc(-c4cn(C[C@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)cc(C(=O)NC(COCc2cn(CCOCCOc3ccc(-c4cn(C[C@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)(COCc2cn(CCOCCOc3ccc(-c4cn(C[C@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)COCc2cn(CCOCCOc3ccc(-c4cn(C[C@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)c1
InChIKey: NCWNCLLUJRRPFV-YLLYDAKKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant lysosomal GCase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 45 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 4366.69
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc2c1C(=O)N(C1CCOCC1)C2
InChIKey: SBPWCWSYXNIZNE-UHFFFAOYSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 424.5, ALogP 4.74, HBA 4, HBD 1, PSA 71.11, QED 0.52