lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cn(C[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)nn1
InChIKey: QPGSHJJVSZCMRX-CYFREDJKSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 448.57, ALogP 4.52, HBA 6, HBD 1, PSA 78.27, QED 0.47
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)nc1-c1ccc(Cn2ccnc2C(C)(C)C)cc1
InChIKey: GMTPJPRHGWVSLP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT1 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 532.73, ALogP 5.77, HBA 8, HBD 1, PSA 103.18, QED 0.33
Compound (SMILES): COc1ccc(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)cc1
InChIKey: YYIPBRZNQMXQGE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at pBIND tagged human PPARdelta expressed in human HepG2 cells incubated for 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 382.39, ALogP 4.54, HBA 4, HBD 1, PSA 64.99, QED 0.62
Compound (SMILES): NCCCCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: MPVLDNDKDIFLCV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate by fluorimetric assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.45, ALogP 2.21, HBA 4, HBD 3, PSA 109.49, QED 0.59
Compound (SMILES): O=C(CCCCOc1cccc(-c2nnc(-c3ccccc3)s2)c1)NO
InChIKey: NAPITKZRBKREJG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cell nuclear extract using Boc-Lys(Ac)-AMC or Boc-Lys(triflouroacetyl)-AMC as substrate incubated for 30 mins and measured by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 369.45, ALogP 3.93, HBA 6, HBD 2, PSA 84.34, QED 0.36
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@@H](CO)C4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: OJCCILOGVJUOQQ-XOBRGWDASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 474.57, ALogP 2.54, HBA 7, HBD 3, PSA 125.85, QED 0.48
Compound (SMILES): CC(C)(C)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: VMCRZMWXUVZZDM-ISYDNLPHSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 584.23, ALogP 10.02, HBA 3, HBD 1, PSA 50.19, QED 0.19
Compound (SMILES): COC[C@H](NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)C(=O)NCc1ccc(C)cc1
InChIKey: DULFUYOOHIKFTR-PMACEKPBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 554.09, ALogP 0.67, HBA 6, HBD 5, PSA 154.73, QED 0.2
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(S(N)(=O)=O)cc2)c(O)c1
InChIKey: OLSDZVJYZZHMGD-UDWIEESQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 390.47, ALogP 1.65, HBA 6, HBD 3, PSA 125.09, QED 0.49
Compound (SMILES): O=C(NCC1CCN(Cc2ccccc2F)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: WCDBGBTYJSIEQO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 34210 nM (pChEMBL 4.46999979019165)
Descriptors: MW 499.59, ALogP 4.85, HBA 4, HBD 3, PSA 90.12, QED 0.34
Compound (SMILES): COc1ccc(/C=C2\N=C(Nc3ccccc3)NC2=O)cc1
InChIKey: XSEOLUNNBOQVET-PTNGSMBKSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 293.33, ALogP 2.63, HBA 4, HBD 2, PSA 62.72, QED 0.86
Compound (SMILES): Fc1ccc(Cl)c(-c2ccc(NC[C@@H]3CC34CCN(CC3CCCCC3)CC4)nn2)c1
InChIKey: UVCHETWFSHFZKO-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 443.01, ALogP 6.03, HBA 4, HBD 1, PSA 41.05, QED 0.59
Compound (SMILES): NCCCCNC(=O)c1ccc(CNc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1
InChIKey: LEPCIRKHMJHAPC-HZCBDIJESA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 519.7, ALogP 3.7, HBA 9, HBD 5, PSA 148.8, QED 0.24
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(-c3ccccc3)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: LNCCSXUMNALGKS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of wild type N-terminal GST tagged BTK (unknown origin) (2 to 659 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 660.2 nM (pChEMBL 6.179999828338623)
Descriptors: MW 514.59, ALogP 6.28, HBA 6, HBD 4, PSA 122.03, QED 0.19
Compound (SMILES): Cc1nc2cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc3c2n1C1CCN(C)CC1
InChIKey: WDJZMLRWCHLSGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 136.3 nM (pChEMBL 6.869999885559082)
Descriptors: MW 424.91, ALogP 5.32, HBA 5, HBD 1, PSA 54.18, QED 0.47
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)cc(Cl)c2)n1
InChIKey: SREQODHFJAFKPS-WHCFWRGISA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of His-tagged recombinant mouse Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 571.34, ALogP 2.95, HBA 10, HBD 3, PSA 131.34, QED 0.31
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3CCc3ccccc32)cc1
InChIKey: PIFRDJSZUBDABK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.48, ALogP 4.38, HBA 3, HBD 2, PSA 44.37, QED 0.65
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2N(C)C(=O)CN3)CC1)c1ccc(Cl)cc1
InChIKey: TXIKLFZDDZQLFG-GOSISDBHSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant AKT2 (120 to 481 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.99, ALogP 1.95, HBA 7, HBD 2, PSA 93.7, QED 0.66
Compound (SMILES): Nc1sc(-c2ccc(C(=O)NCCCCc3ccc(Nc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: JVRYIHJSTPTCCL-LJJXTENRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as stimulation of calcium mobilization by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 863.92, ALogP 7.16, HBA 13, HBD 6, PSA 197.74, QED 0.05
Compound (SMILES): COc1ccc(-c2cccc3c2OS(=O)(=O)CC=C3)cc1
InChIKey: DLPKXCULWJEBFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 302.35, ALogP 3.1, HBA 4, HBD 0, PSA 52.6, QED 0.8
Compound (SMILES): Cc1nc(N)sc1-c1ccc(N/C(N)=N/C(=O)NCC(C)C2CCCCC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DKQRSYXCMBPAAM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 414.58, ALogP 4.35, HBA 4, HBD 4, PSA 118.42, QED 0.43
Compound (SMILES): O=C(Nc1ccn(-c2ccncn2)n1)C1(c2ccccc2F)CC1
InChIKey: MWXYIILXDSVAFJ-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 323.33, ALogP 2.47, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): O=C(NO)c1cccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: AXOOZPHQPAOTFP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in human HEK-293T cells using fluorescent peptide RHKKAc as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by fluorogenic assay
Measurement: IC50 = 46600 nM (pChEMBL 4.329999923706055)
Descriptors: MW 401.51, ALogP 3.71, HBA 4, HBD 2, PSA 55.81, QED 0.49
Compound (SMILES): N#Cc1cccc(CSc2c[nH]c(=O)c(=O)[nH]2)c1
InChIKey: SXLRQXSTTHPTIM-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of full length human DAO transfected in CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 259.29, ALogP 1.23, HBA 4, HBD 2, PSA 89.51, QED 0.64
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](C)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1
InChIKey: YJEGTRPXGMXUTO-IKGLDXFJSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Degradation of BCL6 in human OCI-Ly1 cells incubated for 2 hrs by MSD assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 588.06, ALogP 4.29, HBA 9, HBD 3, PSA 113.41, QED 0.41
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2csc3ccccc23)cc1
InChIKey: SULZWNXTXGXYBT-UHFFFAOYSA-N
Target: NLR family CARD domain-containing protein 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UP24
Assay: Inhibition of NLRC4 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 1 hr followed by flagellin addition and measured after 6 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.19, ALogP 6.07, HBA 5, HBD 1, PSA 75.71, QED 0.19
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OS(=O)(=O)F)cc3)[nH]c2c1=O
InChIKey: BPUFYACHWMMHHC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cell membrane preincubated for 4 hrs followed by [3H]PSB-603 addition and measured after 0.5 hrs by radioligand displacement assay
Measurement: Ki = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 368.35, ALogP 1.08, HBA 7, HBD 2, PSA 126.91, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: PMOLMKZVRCMZHQ-KXKDPZRNSA-N
Target: UDP-galactopyranose mutase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIQ1
Assay: Inhibition of Mycobacterium tuberculosis UGM expressed in Escherichia coli BL21(DE3) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 374.23, ALogP 3.27, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=c1c2c(ccc3nc(-c4cccnc4)sc32)ncn1Cc1ccccc1
InChIKey: XPDRBMDZINCDDR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-fused recombinant human CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.44, ALogP 4.12, HBA 6, HBD 0, PSA 60.67, QED 0.48
Compound (SMILES): O=C(NC(=S)Nc1cccnc1Cl)c1ccc2c(c1)OCO2
InChIKey: DYJDDJVVVMHYEH-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity against human P2X4R stably transfected in human 1321N1 cells incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: IC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 335.77, ALogP 2.59, HBA 5, HBD 2, PSA 72.48, QED 0.65
Compound (SMILES): CN(Cc1ccc(-c2cn[nH]c2)cc1)C(=O)[C@@H]1CCCN(c2cccc(OC(C)(C)C(=O)N3CCNCC3)c2)C1.Cl
InChIKey: OSSREBIBTSRNHT-VQIWEWKSSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 544.7, ALogP 3.54, HBA 6, HBD 2, PSA 93.8, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: HNOKTFCAKLWNGB-GFCCVEGCSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 25 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.33, ALogP 6.41, HBA 5, HBD 3, PSA 91.93, QED 0.26
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)[C@H](CNC(=O)CCl)NC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: IRWNALHDKANFAF-ZDCRTTOTSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 6.33 nM (pChEMBL 8.199999809265137)
Descriptors: MW 786.33, ALogP 2.72, HBA 7, HBD 7, PSA 207.46, QED 0.05
Compound (SMILES): CCNC(=O)CCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: NAPWKGYKWPYSDL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 390.46, ALogP 2, HBA 4, HBD 3, PSA 112.57, QED 0.61
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSCc2ccc(cc2)CSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: YQOPVQXIKMEFFV-SIXPOYHZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1R expressed in HEK293 cells by competitive binding assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1135.43
Compound (SMILES): COc1cc(S(N)(=O)=O)cc(OC)c1OCCC(N)C1COc2ccccc2O1
InChIKey: RUMNOCQXRVXQHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 424.48, ALogP 1.29, HBA 8, HBD 2, PSA 132.33, QED 0.65
Compound (SMILES): CC1(N)CCN(c2cnc(SCc3ccccc3)c(N)n2)CC1
InChIKey: FCENDXXXUQGIRT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 PTP domain (237 to 535 residues) using DiFMUP as substrate preincubated for 30 mins and followed by substrate addition and measured by microplate reader method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.47, ALogP 2.67, HBA 6, HBD 2, PSA 81.06, QED 0.84
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)N2CC[C@@H](c3ccncc3)C[C@@H]2C)c1
InChIKey: VZCZWMCVWVMSHB-FRQCXROJSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Inhibition of full length recombinant N-terminal GST-tagged human PKG expressed in baculovirus infected Sf9 insect cells using RSK as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 353.47, ALogP 4.13, HBA 3, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccc(Cl)cc4Cl)nc4ccccc34)ccc21
InChIKey: VHPOSNFPLLINNF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 assay
Measurement: Ki = 13150 nM (pChEMBL 4.880000114440918)
Descriptors: MW 539.44, ALogP 6.08, HBA 5, HBD 2, PSA 107.08, QED 0.28
Compound (SMILES): O=C(Cn1cnc2cccnc21)N1CCN(c2nnccc2-c2nc3ccccc3[nH]2)CC1
InChIKey: HJKDMTJWHCXJHY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 439.48, ALogP 2.11, HBA 8, HBD 1, PSA 108.72, QED 0.46
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(C2CC(=O)c3c(O)cc(OC(=O)N(CC)CC)cc3O2)cc1
InChIKey: XPGJMZGLFTZMCT-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum Butyrylcholine esterase using butyrylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 470.52, ALogP 4.78, HBA 7, HBD 1, PSA 105.61, QED 0.62
Compound (SMILES): CCNC1=NC(c2ccc(F)cc2)NC(=O)N1
InChIKey: XWRLROSVVBGPPA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition Assay: Human recombinant GSK-3β was purchased from Millipore (Millipore Iberica S.A.U.) The prephosphorylated polypeptide substrate was purchased from Millipore (Millipore Iberica SAU). Kinase-Glo Luminescent Kinase Assay was obtained from Promega (Promega Biotech Iberica, SL). ATP and all other reagents were from Sigma-Aldrich. Assay buffer contained 50 mM 4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid (HEPES) (pH 7.5), 1 mM ethylenediaminetetraacetic acid (EDTA), 1 mM ethylene glycol tetraacetic acid (EGTA), and 15 mM magnesium acetate. The method developed by Baki was followed [Baki et al. Assay and Drug Development Technologies 2007, 5(1),75-83] to analyze the inhibition of GSK-3β. Kinase-Glo assays were performed in assay buffer using white 96-well plates. In a typical assay, 10 μL (10 μM) of test compound (dissolved in DMSO at 1 mM concentration and diluted in advance in assay buffer to the desired concentration) and 10 μL (20 ng) of enzyme were added to each well followed by 20 μL of assay buffer containing 25 μM substrate and 1 μM adenosine triphosphate (ATP). The final DMSO concentration in the reaction mixture did not exceed 1%. After a 30 minutes incubation at 30° C., the enzymatic reaction was stopped with 40 μL of Kinase-Glo reagent. Glow-type luminescence was recorded after 10 minutes using a Fluoroskan Ascent multimode reader.
Measurement: IC50 = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 236.25, ALogP 1.1, HBA 3, HBD 3, PSA 65.52, QED 0.72
Compound (SMILES): COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc32)c1
InChIKey: XONYJYAZEWRESR-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin)
Measurement: EC50 = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 641.79, ALogP 5.95, HBA 6, HBD 1, PSA 105.25, QED 0.23
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(F)c2)ccn1
InChIKey: BBHRJKOAIBIWDU-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 361.42, ALogP 3.82, HBA 5, HBD 2, PSA 86.47, QED 0.78
Compound (SMILES): Nc1nc(N)nc(NCCCCCCN2CCN(c3ccccc3)CC2)n1
InChIKey: URACJDWODSYSKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 3265 nM (pChEMBL 5.489999771118164)
Descriptors: MW 370.51, ALogP 1.83, HBA 8, HBD 3, PSA 109.22, QED 0.57
Compound (SMILES): c1cncc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)c1
InChIKey: VFLXVDWCZHLLLM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 344.38, ALogP 2.73, HBA 7, HBD 1, PSA 77.23, QED 0.61
Compound (SMILES): O=C1CCCC[C@@H]1[C@H](Nc1ccccc1)c1c(Cl)cccc1Cl
InChIKey: SVTUHLGFKFJWQM-LIRRHRJNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: IC50 = 17.54 nM (pChEMBL 7.760000228881836)
Descriptors: MW 348.27, ALogP 5.91, HBA 2, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSCC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: PBSQXKHCZCXSLI-VOYJGBGOSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence polarization assay
Measurement: Kd = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 981.12, ALogP -5.16, HBA 16, HBD 14, PSA 420.75, QED 0.05
Compound (SMILES): CCCC[Si](C)(C)c1cc(O)c(C2CCCC2)c(O)c1
InChIKey: WVKOKUHUNGCPJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 368.22 nM (pChEMBL 6.429999828338623)
Descriptors: MW 292.5
Compound (SMILES): Cc1cc(Nc2nc(N3CCNCC3)nc3[nH]ncc23)n[nH]1
InChIKey: UTHSSDQKCNSMAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) incubated for 60 mins by time-resolved HTRF assay
Measurement: IC50 = 1501.2 nM (pChEMBL 5.820000171661377)
Descriptors: MW 299.34, ALogP 0.54, HBA 7, HBD 4, PSA 110.44, QED 0.56
Compound (SMILES): COc1cc(Oc2c(-c3ccc(F)cc3CC(F)(F)F)sc3c2ccc2[nH]ncc23)ccc1OC1CN(CCCF)C1
InChIKey: YGDBAKLXZUSVSM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha expressed in HEK293/Gal4 cells incubated for 24 hrs in presence of estradiol by luciferase reporter gene assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 603.61, ALogP 7.91, HBA 6, HBD 1, PSA 59.61, QED 0.16
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccc(-c3c[nH]nc3-c3ccncc3)cc2)c1
InChIKey: WEYZMTHVWCJUGC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 376.44, ALogP 3.45, HBA 4, HBD 2, PSA 101.73, QED 0.57
Compound (SMILES): O=C(O)c1ccc2noc(-c3cccc(C(F)(F)F)c3)c2c1
InChIKey: RDMMQSMXXIBISI-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of N-terminal 6His-tagged/TEV cleavage site fused recombinant human IP6K2 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 307.23, ALogP 4.21, HBA 3, HBD 1, PSA 63.33, QED 0.77
Compound (SMILES): CCCNNC(=O)c1cnc(N2CCN(C)CC2)nc1
InChIKey: BDJOGKDUEGBNPC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 278.36, ALogP -0.13, HBA 6, HBD 2, PSA 73.39, QED 0.58
Compound (SMILES): C[C@H]1C[C@@H](O)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1
InChIKey: GSGDUDAFETZSPM-IATAILRESA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Degradation of BCL6 in human OCI-Ly1 cells incubated for 2 hrs by MSD assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 547.01, ALogP 4.15, HBA 9, HBD 3, PSA 104.54, QED 0.45
Compound (SMILES): CCC(=O)N1CC[C@H](Oc2ncnc3sc(-c4cnc(OC)c(F)c4)cc23)C1
InChIKey: NXLCHJQPJOKTAJ-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 97.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 402.45, ALogP 3.29, HBA 7, HBD 0, PSA 77.44, QED 0.65
Compound (SMILES): NC(=O)c1cccc(NC(=O)CCC(=O)NCCc2cn(CCNS(=O)(=O)c3cccc(C(=O)O)c3)nn2)c1
InChIKey: MUOMSHSMJCWQFH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Selectivity interaction (Enzymatic assay) EUB0002249a PARP1
Measurement: IC50 = 11680 nM (pChEMBL 4.929999828338623)
Descriptors: MW 557.59, ALogP 0.13, HBA 9, HBD 5, PSA 215.47, QED 0.18
Compound (SMILES): CCc1cc2ncc(CN3CC4CCC(C3)N4c3ccc(C(=O)NC)nc3)cc2[nH]c1=O
InChIKey: NUNVSSQIAWYGLS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) binding to DNA assessed as DNA trapping activity
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 432.53, ALogP 2.09, HBA 6, HBD 2, PSA 94.22, QED 0.64
Compound (SMILES): CNCc1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: QNKLBACGOUFKKR-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO in human HL-60 cells measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 334.83, ALogP 2.81, HBA 4, HBD 3, PSA 65.61, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccc(CNc2ccc3nc4n(c(=O)c3c2)CCCCC4)cc1)NO
InChIKey: PXSXCOJDFYVRBV-FMIVXFBMSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) by colorimetric method
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 404.47, ALogP 3.25, HBA 6, HBD 3, PSA 96.25, QED 0.34
Compound (SMILES): CN1CCC(C(=O)N(CC23CCC(c4nc(C5CC5)no4)(CC2)CC3)c2cccc(-c3nc(C4CC4)no3)c2)CC1
InChIKey: KUTWRPJPBIBXQX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 556.71, ALogP 5.84, HBA 8, HBD 0, PSA 101.39, QED 0.34
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc5cc[nH]c5n4)CC3)cc2[nH]c1=O
InChIKey: CKCMEFFRRGTNSY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 388.48, ALogP 2.68, HBA 5, HBD 2, PSA 80.91, QED 0.56
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(Cl)c2)n1
InChIKey: AMZZBYVMATXFBJ-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 357.8, ALogP 2.73, HBA 5, HBD 2, PSA 92.67, QED 0.75
Compound (SMILES): O=c1cc(CC2CCCCO2)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn12
InChIKey: VLLJGJZZZQSGQZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated human whole blood assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by HTRF assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 405.5, ALogP 3.25, HBA 6, HBD 2, PSA 84.31, QED 0.7
Compound (SMILES): Cl.Oc1c(Cl)cccc1C1NCCc2c1[nH]c1ccc(F)cc21
InChIKey: QMALRJOFZALGHA-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 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 316.76, ALogP 3.9, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4cnc(C5CCCC5)[nH]4)oc23)c1
InChIKey: QEAAYJFDDWPXNW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 594.64, ALogP 6.68, HBA 7, HBD 2, PSA 119.22, QED 0.21
Compound (SMILES): COc1cc(OC)c(Cl)c(CCc2cc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)n[nH]2)c1Cl
InChIKey: CGXQXIOHFLFFRH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR2 (399 to 821 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 515.45, ALogP 4.81, HBA 6, HBD 2, PSA 82.3, QED 0.37
Compound (SMILES): C[C@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)(F)F)nc1-2)C(N)=O
InChIKey: DJWMHIYOUGNZIO-ZANVPECISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant in human HCC1954 cells assessed as reduction in PRAS40 phosphorylation after 24 hrs by electrochemiluminescent assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 425.37, ALogP 2.12, HBA 7, HBD 2, PSA 111.71, QED 0.78
Compound (SMILES): COc1ccc(Cc2sc3c(c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)CCOC3)cc1
InChIKey: WHIVEJRXLVQUCK-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.54, ALogP 4.61, HBA 5, HBD 2, PSA 84.86, QED 0.55
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: PRBOQCWKGNKHPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.25, ALogP 1.88, HBA 4, HBD 2, PSA 111.98, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)COc2ccccc2Cl)n(C2CCS(=O)(=O)C2)n1
InChIKey: LCONEWZIXDZRKI-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 3133 nM (pChEMBL 5.5)
Descriptors: MW 383.86, ALogP 2.22, HBA 6, HBD 1, PSA 90.29, QED 0.85
Compound (SMILES): CN1C=C(c2ccc3ccn(Cc4ccccn4)c3c2)C2C=CNC2C1=O
InChIKey: RUUNUTOBMVHUHT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of His-tagged recombinant BRD2 (unknown origin) (11 to 162 residues) using SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 356.43, ALogP 3, HBA 4, HBD 1, PSA 50.16, QED 0.78
Compound (SMILES): FC(F)(F)Oc1cccc(CO[C@H]2CCCN(Cc3ncc4ccccn34)C2)c1
InChIKey: ZZTCJLAUHGFMIF-IBGZPJMESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 405.42, ALogP 4.41, HBA 5, HBD 0, PSA 39, QED 0.61
Compound (SMILES): COc1ccc(C(=O)Cc2ncc(C(=O)NCc3cccs3)cn2)cc1
InChIKey: OUEIMIQGMDJTQI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 367.43, ALogP 2.9, HBA 6, HBD 1, PSA 81.18, QED 0.65
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)COc2ccc(/C=C3/SC(=O)NC3=O)cc2)cc1
InChIKey: RQZTVZAKQUZNLU-MFKUBSTISA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC8 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 497.58, ALogP 5.08, HBA 6, HBD 1, PSA 88.07, QED 0.48
Compound (SMILES): Cc1ccc(-c2cn3c(=O)n(Cc4ccccc4)nc3c(N)n2)o1
InChIKey: SOECXBOQVLMSRD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 321.34, ALogP 2.09, HBA 7, HBD 1, PSA 91.35, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: NZGDKXMQLBDRAE-CMOCDZPBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 500.6, ALogP 1.43, HBA 6, HBD 4, PSA 142.7, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1C[C@@H]2C[C@H]1CO2
InChIKey: MXJZKDHDEKITDX-WRRICFGBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST tagged recombinant human JAK2 expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 515.95, ALogP 1.88, HBA 10, HBD 3, PSA 127.3, QED 0.47
Compound (SMILES): Nc1nn(-c2c3c(nc4ccc([N+](=O)[O-])cc24)CCCC3)c2ncccc12
InChIKey: QELNVWZDMSBUAV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of C-terminal 6His-tagged human recombinant BuChE (29 to 602 residues) using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5217 nM (pChEMBL 5.28000020980835)
Descriptors: MW 360.38, ALogP 3.34, HBA 7, HBD 1, PSA 112.76, QED 0.43
Compound (SMILES): COc1ccc(/C=C2\CCc3cc([N+](=O)[O-])ccc3C2=O)c(Cl)c1OC
InChIKey: FFVCKFMEGAGPOX-UKTHLTGXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 373.79, ALogP 4.48, HBA 5, HBD 0, PSA 78.67, QED 0.45
Compound (SMILES): COc1ccc2sc(C(=O)NC(=O)c3ccc(F)cc3OC)cc2c1
InChIKey: QEJSTHXWGDCWIE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant GST-tagged Clk2 expressed in Baculovirus expression system using GRSRSRSRSRSRSRS peptide as substrate incubated for 15 mins in presence of ATP by phosphoimager analysis
Measurement: IC50 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 359.38, ALogP 3.63, HBA 5, HBD 1, PSA 64.63, QED 0.72
Compound (SMILES): CCC(/C=C1\CCn2c1nc(=O)c1ccccc12)CC
InChIKey: HQQMGQIBANBVES-ACCUITESSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to His-TEV-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) assessed as dissociation constant at 30 uM by ITC analysis
Measurement: Kd = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 268.36, ALogP 3.62, HBA 3, HBD 0, PSA 34.89, QED 0.85
Compound (SMILES): CS(=O)(=O)c1cccc(COc2ccc(-c3ccn[nH]3)nc2)c1
InChIKey: VYEWOYOKNRNSLW-UHFFFAOYSA-N
Target: Cytochrome P450 4F2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78329
Assay: Inhibition of human recombinant CYP4F2 using Luciferin-4F2/3 as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 329.38, ALogP 2.45, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)[C@H](O)c4ccc(C(F)(F)F)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: JXTRWFSPCWSJST-MOFBGKAJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 569.66, ALogP 6.06, HBA 5, HBD 1, PSA 51.16, QED 0.46
Compound (SMILES): CC(F)(F)c1cc(F)c(F)cc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(OC2CN(CCCF)C2)c(F)c1
InChIKey: GFXSKTFOYYDPNZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha expressed in HEK293/Gal4 cells incubated for 24 hrs in presence of estradiol by luciferase reporter gene assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 591.58, ALogP 8.19, HBA 5, HBD 1, PSA 50.38, QED 0.18
Compound (SMILES): Nc1ccc(CCCCCCCCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: ONDOLHKXQUMTRQ-HKTXSPCFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 996.27, ALogP 7.36, HBA 7, HBD 5, PSA 183.04, QED 0.04
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)nc1-c1ccc(Cn2ccnc2-c2nccs2)cc1
InChIKey: IJDOIUGFGPUWNK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT1 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 559.74, ALogP 5.59, HBA 10, HBD 1, PSA 116.07, QED 0.24
Compound (SMILES): CCCOC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: AMDVLSYFJVONRJ-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 478.56, ALogP 2.03, HBA 10, HBD 2, PSA 153.45, QED 0.48
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(CCCOc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1
InChIKey: KQKWUECNIOOYFI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 469.51, ALogP 3.97, HBA 9, HBD 3, PSA 147.11, QED 0.23
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(CCO)n2)ccc1O
InChIKey: TZXSXWPXKQDHDW-FCXRPNKRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 secretion transfected in human H4 cells incubated for 20 to 24 hrs by LPECL assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 408.45, ALogP 3.64, HBA 7, HBD 3, PSA 96.97, QED 0.53
Compound (SMILES): CC1(C)C(=O)C=Cc2c1ccc1c2C(=O)C(=O)c2c(C=O)coc2-1
InChIKey: QHAMPAHCFQTJNQ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.3, ALogP 3.01, HBA 5, HBD 0, PSA 81.42, QED 0.6
Compound (SMILES): O=C1OC(c2ccccc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: MTZUCXNHOJAVMA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 414.94, ALogP 6.15, HBA 5, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3ccc(Cl)cc3)c(N)n2)CC1
InChIKey: BZXWATFDWVSOGN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 PTP domain (237 to 535 residues) using DiFMUP as substrate preincubated for 30 mins and followed by substrate addition and measured by microplate reader method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.89, ALogP 3.18, HBA 6, HBD 2, PSA 81.06, QED 0.89
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(Cl)n2)ccn1
InChIKey: ZVSNSFQQKSZZMY-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 392.89, ALogP 4.12, HBA 6, HBD 2, PSA 99.36, QED 0.69
Compound (SMILES): CCS(=O)(=O)n1cc2c3ccc(cc31)OCCCCCCOc1cc(ccc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIKey: KBYYUDNRZUURRS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by ELISA
Measurement: IC50 = 236.4 nM (pChEMBL 6.630000114440918)
Descriptors: MW 612.15, ALogP 5.86, HBA 10, HBD 1, PSA 107.81, QED 0.3
Compound (SMILES): COC1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CC[C@@H](O)[C@@](C)(F)C5)n4)ncc23)C1
InChIKey: UPHDUFXIMWSSFT-NLFFAJNJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant wild type human EGFR expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.58, ALogP 3.42, HBA 9, HBD 2, PSA 99.53, QED 0.55
Compound (SMILES): COc1cccc(C(=O)Nc2cccc([C@@]3(C)O[C@H]4CO[C@@H]5N4[C@H]3O[C@]5(C)c3cccc(NC(=O)c4ccccc4OC)c3)c2)c1
InChIKey: YJBXBJHGHOTWGH-SIJDRCJTSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 621.69, ALogP 5.71, HBA 8, HBD 2, PSA 107.59, QED 0.26
Compound (SMILES): CNc1ncnc2c(-c3ccccc3)[nH]nc12
InChIKey: XIEMFNUUOUPBSW-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Binding affinity to GST-tagged YTHDC1 m6A-reader domain (unknown origin) using RRACH-containing methylated oligoRNA incubated for 3 hrs by HTRF assay
Measurement: IC50 = 142000 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 225.25, ALogP 2.06, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): O=C(O)C(=O)O.c1ccc(N2CCN(CCCn3ccc4ccccc43)CC2)cc1
InChIKey: WLWPYQLTNYBQBG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 319.45, ALogP 3.85, HBA 3, HBD 0, PSA 11.41, QED 0.71