lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1cccc(N2CCC(/N=C/c3ccc(Br)cc3)N2)c1
InChIKey: RYELHYRZYRALOO-SSDVNMTOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from recombinant sigma 1 receptor (unknown origin) expressed in baculovirus infected Sf9 cell membranes after 1.5 hrs by scintillation counting analysis
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 398.23, ALogP 4.63, HBA 3, HBD 1, PSA 27.63, QED 0.76
Compound (SMILES): O=C(O)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1
InChIKey: DWVGGEQDFZYPQD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of recombinant Mycobacterium tuberculosis DHFR expressed in Escherichia coli BL21(DE3) cells using DHF as substrate and NADPH as cofactor by fluorimetric analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 273.24, ALogP 2.87, HBA 4, HBD 1, PSA 89.67, QED 0.67
Compound (SMILES): NC(=O)c1cncc(N2CCCC(CO)(Cc3ccc(F)cc3)C2)n1
InChIKey: MCTLSQYQBQKNRU-UHFFFAOYSA-N
Target: TAR DNA-binding protein 43 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13148
Assay: Binding affinity to TDP-43 (unknown origin)
Measurement: Kd = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 344.39, ALogP 1.54, HBA 5, HBD 2, PSA 92.34, QED 0.86
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3ccccc3F)cc2-c2ccnc3ccccc23)n1
InChIKey: IRNKSUFVVQZURD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38alpha expressed in Escherichia coli
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 453.55, ALogP 6.05, HBA 5, HBD 1, PSA 55.63, QED 0.33
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2nc3cccc(Cl)c3s2)cc(OC)c1OC
InChIKey: VOWSKEQHRZXKQF-NNZMDNLPSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 516.06, ALogP 5.29, HBA 7, HBD 1, PSA 72.92, QED 0.46
Compound (SMILES): COc1ccccc1C(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: DCKOYTAHGDFZHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 403.46, ALogP 0.94, HBA 5, HBD 1, PSA 110.01, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(CCc2ccccc2)C(=O)CN(CCC(=O)O)CCc2ccccc2)cc1
InChIKey: VPHFSXSBVSHQKZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 203.5 nM (pChEMBL 6.690000057220459)
Descriptors: MW 537.68, ALogP 2.97, HBA 5, HBD 2, PSA 121.01, QED 0.31
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: WQDPCEMPRADPLT-CDJCAARLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells assessed as inhibition of Wy14,643-induced receptor transactivation incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 676.8, ALogP 7.57, HBA 8, HBD 2, PSA 135.52, QED 0.12
Compound (SMILES): CN1CCc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2C1
InChIKey: JRQYXWVDIBVRHN-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 511.63, ALogP 4.56, HBA 7, HBD 3, PSA 108.06, QED 0.33
Compound (SMILES): COC[C@@H]1CCCN1c1nc(N(C)C2CCNCC2)nc2ccsc12
InChIKey: BKTDTCSVAUVYBS-AWEZNQCLSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.52, ALogP 2.49, HBA 7, HBD 1, PSA 53.52, QED 0.88
Compound (SMILES): CC(C)N(C(=O)c1ccc(F)c(C(F)(F)F)c1)c1ccc(C(=O)NO)cc1
InChIKey: YOFFNCOYCVMPRP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged and N-terminal GST-tagged full length human HDAC3 expressed in baculovirus expression system co-expressed with human NCOR2 using FAM-RHKK(Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.33, ALogP 4.02, HBA 3, HBD 2, PSA 69.64, QED 0.48
Compound (SMILES): COc1cc(N2CC(NC(=O)c3cc4c(C)n(C)nc4cn3)C2)c(Cl)cn1
InChIKey: QIFPKFKAUPVQGU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 386.84, ALogP 1.95, HBA 7, HBD 1, PSA 85.17, QED 0.74
Compound (SMILES): CCN(CCCCC1OC(=O)c2cc(OC)c(OC)cc21)Cc1ccccc1
InChIKey: ZUKDJXIUTBFYDC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 383.49, ALogP 4.61, HBA 5, HBD 0, PSA 48, QED 0.44
Compound (SMILES): CCc1cc(-c2nnn(CC(=O)OC)c2-c2cccc(NS(C)(=O)=O)c2)c(O)cc1O
InChIKey: KALAUXJUPRCSCG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in presence of 1-FITC3 probe by fluorescence polarization assay
Measurement: IC50 = 183.59 nM (pChEMBL 6.739999771118164)
Descriptors: MW 446.49, ALogP 2.13, HBA 9, HBD 3, PSA 143.64, QED 0.47
Compound (SMILES): CC1NCCN2CC(C)(C)c3cccc1c32
InChIKey: VICUMZMWGJDIHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 216.33, ALogP 2.45, HBA 2, HBD 1, PSA 15.27, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: QNXNLAXFLOEVJA-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 86400 nM (pChEMBL 4.059999942779541)
Descriptors: MW 267.28, ALogP 2.27, HBA 3, HBD 1, PSA 69.39, QED 0.93
Compound (SMILES): O=C(c1ccc2c(ccn2-c2ccc(F)cc2)c1)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1
InChIKey: LSNCISDNMBSTNL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of wild type human MAGL using 4-methylumbelliferyl butyrate as substrate measured after 5 mins by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 480.54, ALogP 3.93, HBA 4, HBD 0, PSA 48.79, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1cc(O)ccc1O
InChIKey: OOLMNZOGBQYPRK-XVNBXDOJSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 274.7, ALogP 3.65, HBA 3, HBD 2, PSA 57.53, QED 0.51
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CCO)[C@H]1F
InChIKey: BHBYBYPYUGVDDF-LUTUWXHWSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human placental SAH hydrolase expressed in Escherichia coli JM109 using SAH as substrate preincubated for 10 mins followed by SAH addition and measured after 20 mins by DNTB reagent-based spectrophotometric method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 297.29, ALogP -0.98, HBA 8, HBD 4, PSA 130.31, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC1CCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: AWCRWJKVBPLDIQ-FBCVKHONSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of AF647-9-mer ETGE peptide from recombinant human biotinylated KEAP1 Kelch domain (322 to 609 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by AF647-9-mer ETGE peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 1103.24
Compound (SMILES): Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(C)(CO)C(=O)O)cc2Cl)cccc1-c1cnc2ccccc2n1
InChIKey: KJGBSKXWCFJEDI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human C-terminal Ig-Fc-tagged PD1 (Leu25 to Gln167 residues) expressed in HEK293 cells/human C-terminal epitope-His-tagged PDL1 (Phe19 to Arg238 residues) expressed in HEK293 cells protein-protein interaction preincubated for 15 mins with PDL1 followed by PD1 addition and measured after 15 mins by APC-labeled anti-His antibody/Eu-labeled anti-human IgG based HTRF assay
Measurement: IC50 = 118.5 nM (pChEMBL 6.929999828338623)
Descriptors: MW 624.1, ALogP 5.61, HBA 9, HBD 3, PSA 150.48, QED 0.16
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC4COC4)cccn3n2)n1
InChIKey: RYPQDXHJYSMRJB-SCAQPMJSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 427.53, ALogP 2.24, HBA 10, HBD 1, PSA 89.7, QED 0.64
Compound (SMILES): Cc1cc(C)c2[nH]ccc2c1CN1CCOCC1
InChIKey: QEGSMGVSIDDFNR-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B catalytic domain (D470 to L764 residues) assessed as inhibition of cleavage cobra venom factor (CVF):Bb complex pre-incubated for 1 hr before addition of C3 by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.34, ALogP 2.62, HBA 2, HBD 1, PSA 28.26, QED 0.88
Compound (SMILES): COc1c(O)c(O)c(-c2c(C)c(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(OC)c(O)c2O)c(C)c1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: NPNQCLSHLXGFFV-XYICJVICSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) aggregation after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 715.03, ALogP 12.73, HBA 6, HBD 4, PSA 99.38, QED 0.09
Compound (SMILES): COCCN1CCc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2C1
InChIKey: JMDDXCKPMOKCEA-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 555.68, ALogP 4.58, HBA 8, HBD 3, PSA 117.29, QED 0.26
Compound (SMILES): CC(C)C[C@@H](NC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: KMBUSFVXIWWGRE-PKTZIBPZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 451.62, ALogP 3.37, HBA 5, HBD 3, PSA 100.35, QED 0.57
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)c2C)cc(OC)c1OC
InChIKey: NTSCRYROMBWNCU-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 497.62, ALogP 3.83, HBA 7, HBD 0, PSA 81.2, QED 0.49
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](N)CC1
InChIKey: LVUSLRGHUHGOGL-HDJSIYSDSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 475.38, ALogP 5.17, HBA 7, HBD 3, PSA 110.36, QED 0.44
Compound (SMILES): CCCSc1nc(=O)cc(O)n1-c1ccccc1Cl
InChIKey: PKUKRUJOFPRDCZ-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 296.78, ALogP 3.09, HBA 5, HBD 1, PSA 55.12, QED 0.7
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cc2)C(=O)NCc2ccc(OCC(O)CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)CC1
InChIKey: WAHXZAMQRGRPNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HT2A receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of serotonin hydrochloride-induced calcium flux preincubated for 1 hr followed by serotonin hydrochloride addition by calcium 6 dye based FLIPR assay
Measurement: IC50 = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 613.78, ALogP 3.92, HBA 7, HBD 2, PSA 97.82, QED 0.42
Compound (SMILES): C#CCOC(=O)C1(C)c2[nH]c3ccccc3c2CCN1C(=O)CCl
InChIKey: FCBGSDAUOVDSHM-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Bos taurus
UniProt: P05307
Assay: Irreversible inhibition of bovine PDI
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 344.8, ALogP 2.18, HBA 3, HBD 1, PSA 62.4, QED 0.53
Compound (SMILES): O=C(CCl)NCCOc1cccc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
InChIKey: CQBJJBPCKAIFFM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 418.83, ALogP 4.38, HBA 3, HBD 3, PSA 82.8, QED 0.31
Compound (SMILES): Cc1cccc(C)c1N(Cc1ccccc1)C(=O)CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: MOVLZEYMXSQMTM-RJVZZWLCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in rat brain membranes incubated for 45 mins by liquid scintillation counting
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 482.67, ALogP 6.16, HBA 3, HBD 1, PSA 43.78, QED 0.46
Compound (SMILES): O=C(CCCCCONC(=O)c1cc(F)cc(F)c1)NO
InChIKey: JLMGVUDRUZZHQL-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 302.28, ALogP 1.69, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): CC(C)N1CCc2nc(-c3cccc(OCC(=O)NC4CCCC4)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2C1
InChIKey: RPNZIAIYXIJPOI-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 1112 nM (pChEMBL 5.949999809265137)
Descriptors: MW 551.7, ALogP 5.48, HBA 7, HBD 3, PSA 108.06, QED 0.25
Compound (SMILES): C[C@H](C(=O)Nc1ccc(Cl)nc1)C12CC(NC(=O)c3cccc(Cl)c3)(C1)C2
InChIKey: DYIXQHVKESJCNY-ASVYPPMBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells using L-tryptophan as substrate incubated for 48 hrs by fluorescence assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 404.3, ALogP 4.32, HBA 3, HBD 2, PSA 71.09, QED 0.73
Compound (SMILES): COc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCN3c2ccc(F)c(F)c2)ccn1
InChIKey: PDOHVGKIOMMAAD-MFKICJERSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 467.52, ALogP 3.83, HBA 8, HBD 1, PSA 71.34, QED 0.61
Compound (SMILES): O=C1c2cc(F)ccc2C(=O)c2c1nnn2-c1cc(F)c(-c2ccccc2F)c(F)c1
InChIKey: NHIIWVOQTOYRGD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 423.33, ALogP 4.27, HBA 5, HBD 0, PSA 64.85, QED 0.4
Compound (SMILES): Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(NC(=O)C2CCC2)c1=O
InChIKey: BGIAGLAAKACCKE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 515.61, ALogP 3.26, HBA 7, HBD 2, PSA 109.46, QED 0.54
Compound (SMILES): CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1ccc(Cl)cc1)c1ccc2c(c1)CCC2
InChIKey: XYEDEWXSKIMIKE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 447.89, ALogP 5.45, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): CCNC(=O)c1[nH]c(C)c(Cc2ccc(C(F)(F)F)cc2)c1C
InChIKey: FZZCEXYQRVXYHU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.35, ALogP 3.99, HBA 1, HBD 2, PSA 44.89, QED 0.88
Compound (SMILES): O=C(O)c1[nH]c(-c2ccc(C3CCNCC3)cc2)cc1-c1ccc(C(F)(F)F)cc1
InChIKey: KYCHFPRHUKYLEG-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubated for 30 mins before MRS4174 addition and further incubated for 30 mins at pH 7.4 by flow cytomtery based competitive fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.43, ALogP 5.53, HBA 2, HBD 3, PSA 65.12, QED 0.53
Compound (SMILES): Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1C(=O)N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1
InChIKey: BPGBPBWCQLMOKL-PMVMPFDFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 605.64, ALogP 2.96, HBA 7, HBD 3, PSA 133.64, QED 0.38
Compound (SMILES): CCC(CC)n1c(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)nc2ccc(C(=O)O)cc21
InChIKey: RVGJBHRUVHMVES-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay
Measurement: EC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 592.52, ALogP 9.43, HBA 6, HBD 1, PSA 90.38, QED 0.17
Compound (SMILES): CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccccc4)cc(C(N)=O)nc3c2)nn1)C(F)(F)F
InChIKey: QWWVHKSMPKYNGT-JOCHJYFZSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGluR2 by FLIPR assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 455.44, ALogP 3.8, HBA 6, HBD 2, PSA 106.92, QED 0.46
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: PYLYETDVBLWOOL-SNAWJCMRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using kynuramine as substrate by fluorescence based assay
Measurement: IC50 = 43900 nM (pChEMBL 4.360000133514404)
Descriptors: MW 301.25, ALogP 2.61, HBA 6, HBD 3, PSA 120.9, QED 0.26
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1O[C@@H]1CCNC[C@@H]1C
InChIKey: TWVAGLKFJBPJEZ-VPMRZTOHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 496.03, ALogP 4.81, HBA 6, HBD 1, PSA 71.53, QED 0.51
Compound (SMILES): Cc1c(/C=C/C(=O)c2cc(CN3CCN(C4CC4)CC3)ccc2O)cccc1-c1ccccc1
InChIKey: GHQJVWOEXDMVFX-RVDMUPIBSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.6, ALogP 5.54, HBA 4, HBD 1, PSA 43.78, QED 0.38
Compound (SMILES): CC[C@@]12C=C(CO/C(=N/c3ccc(C)cc3)SC)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: ZYRKUVFTSPIBBP-LPMJPCMRSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 12250 nM (pChEMBL 4.909999847412109)
Descriptors: MW 471.67, ALogP 6.96, HBA 5, HBD 0, PSA 29.76, QED 0.3
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]ccc2c1)c1c(Cl)nc2n1CCS2
InChIKey: MPCOIYCMHATPAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5-HT6 receptor (unknown origin)
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 354.84, ALogP 2.92, HBA 5, HBD 2, PSA 79.78, QED 0.76
Compound (SMILES): C[C@@H]1CN(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C2CC2)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCO1
InChIKey: JLDQISHOSRDNLU-BTZRARBUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by FRET assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 569.65, ALogP 2.67, HBA 6, HBD 2, PSA 99.18, QED 0.43
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NCc1ccc(NC(=N)N)cc1)c1ccc(OCc2ccc(C(C)(C)C)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: FPWMVOWAILCDHG-CZCBIWLKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition and measured for 15 mins by FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 557.74, ALogP 5.92, HBA 4, HBD 5, PSA 129.33, QED 0.1
Compound (SMILES): CCc1cn(CCCc2ccc(OCC3CCNCC3)cc2)c(-c2cc3sccc3n2C)n1
InChIKey: ZCKCLHQCHZLSKZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 462.66, ALogP 5.68, HBA 6, HBD 1, PSA 44.01, QED 0.35
Compound (SMILES): C=Cc1nnc(-c2cncc(OC[C@@H]3C[C@H]4C[C@H]4N3)c2)o1
InChIKey: XXNSALWHIQROJE-XHVZSJERSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 2657 nM (pChEMBL 5.579999923706055)
Descriptors: MW 284.32, ALogP 1.9, HBA 6, HBD 1, PSA 73.07, QED 0.9
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(-c3ccc(F)cc3)nc2c1
InChIKey: MNCZMYLRBLYUPR-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 319.27, ALogP 4.2, HBA 4, HBD 0, PSA 52.33, QED 0.68
Compound (SMILES): Cn1nc(-c2cccnc2)c2c1NC(=O)C[C@@H]2c1ccc2cccc(O)c2n1
InChIKey: DEBRURTXVCLEPO-CQSZACIVSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 371.4, ALogP 3.21, HBA 6, HBD 2, PSA 92.93, QED 0.56
Compound (SMILES): N#Cc1cccc(Oc2nn([C@H]3C[C@H](F)C3)c3ncnc(N)c23)c1
InChIKey: AMQUDLHJPHMSSN-XYPYZODXSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition Assay: Certain of the compounds prepared as described above were assayed to determine their IC50 for inhibition of T. gondii CDPK1 (tgCDPK1). At least three independent replicates of the assay were conducted for each compound tested.
Measurement: IC50 = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 324.32, ALogP 2.75, HBA 7, HBD 1, PSA 102.64, QED 0.79
Compound (SMILES): COc1nn(-c2cncnc2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: HAEUVTGIXNPVHV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate preincubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 405.42, ALogP 2.16, HBA 10, HBD 1, PSA 125.53, QED 0.52
Compound (SMILES): O=c1n(CCCCN2CCN(c3cccc4sccc34)CC2)nc2ccccn12
InChIKey: SPMHWCSUNSWHDK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 407.54, ALogP 3.31, HBA 7, HBD 0, PSA 45.78, QED 0.46
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CCCCOc4ccc5ccc(=O)oc5c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: MBPMMROTZKEWRQ-KSEOMHKRSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 509.52, ALogP 1.47, HBA 11, HBD 2, PSA 154.47, QED 0.25
Compound (SMILES): COc1cc(-c2cnc3c(N4C[C@@H](C)O[C@@H](C)C4)snc3c2)ccc1NC=O
InChIKey: RBRMLBROGJWWKP-BETUJISGSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 398.49, ALogP 3.55, HBA 7, HBD 1, PSA 76.58, QED 0.66
Compound (SMILES): Cl.c1cc(OC[C@@H]2C[C@H]3C[C@H]3N2)ccn1
InChIKey: KCKLIDLSXCJDEL-WUKJGCQFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.25, ALogP 1.21, HBA 3, HBD 1, PSA 34.15, QED 0.78
Compound (SMILES): CCP(=O)(OC)c1ccc2nc(-c3ccc4cccnc4c3)oc2c1
InChIKey: IAPZAHAHIAYSFI-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 352.33, ALogP 4.61, HBA 5, HBD 0, PSA 65.22, QED 0.5
Compound (SMILES): C[C@@H]1CN(c2snc3cc(/C=C/c4ccccc4)cnc23)C[C@H](C)O1
InChIKey: JOIVIGINZUIKMX-WNJITKBNSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 351.48, ALogP 4.48, HBA 5, HBD 0, PSA 38.25, QED 0.7
Compound (SMILES): COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)Nc1ccc(F)cc1)c1sc(=O)n(C)c1-2
InChIKey: QHNPPKFYABYVAG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human N-terminal GST-tagged BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 522, ALogP 5.84, HBA 6, HBD 1, PSA 72.69, QED 0.36
Compound (SMILES): Cn1cc(-c2ccnc(N3CCc4c(cc5n4CCCC5)C3=O)c2CO)cc(NC(=O)C2CC2)c1=O
InChIKey: RHGUHTVUFIWOAO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 487.56, ALogP 2.63, HBA 7, HBD 2, PSA 109.46, QED 0.58
Compound (SMILES): O=S(=O)(Nc1ncn(C2CCCC2)n1)c1cc(Br)cc(Cl)c1O
InChIKey: ZTNASIJCJJOEPJ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant human His/FLAG-tagged WDR5 (22 to 334 residues) expressed in Escherichia coli expression system using FITC-AHx-SEEEIDVVSV as substrate by fluorescence polarization assay
Measurement: Kd = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 421.7, ALogP 3.32, HBA 6, HBD 2, PSA 97.11, QED 0.79
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)cc(N3CCOCC3)c2)cn1
InChIKey: OEIRBDCRIGNXFE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged SRC (1 to 536 residues) expressed in baculovirus expression system using FAM-labelled P4 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.64, ALogP 5.92, HBA 8, HBD 2, PSA 97.2, QED 0.25
Compound (SMILES): C#CCN(C)Cc1cc2ccccc2oc1=O
InChIKey: BTMTZFJTFOHVCK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 227.26, ALogP 1.86, HBA 3, HBD 0, PSA 33.45, QED 0.59
Compound (SMILES): O=C(O)CCn1cc(-c2ccc3cc[nH]c3c2)c(C(F)(F)F)n1
InChIKey: KNHYZGIPPBJYTF-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 323.27, ALogP 3.52, HBA 3, HBD 2, PSA 70.91, QED 0.77
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cn(C)c3c(=O)[nH]ccc23)cc2c1ccn2C(c1ccccc1)c1ccccc1
InChIKey: GIKDMZZQRCLJSW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 536.66, ALogP 5.89, HBA 5, HBD 2, PSA 88.89, QED 0.27
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-n2ccc3cccnc32)n1)c1ccccc1
InChIKey: BGJRYHCWHXXARU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant by ELISA
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 408.49, ALogP 2.6, HBA 7, HBD 2, PSA 101.8, QED 0.43
Compound (SMILES): O=C(O)CCCCCCCCCC1=C(c2ccccc2)[C@@H]2CC[C@@H](O)[C@@H]2C1
InChIKey: XHGQPWNEKVEEHF-YPAWHYETSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Displacement of 6N-FAM from human LRH1 LBD (299 to 541 residues) expressed in Escherichia coli BL21 pLysS by competitive binding based fluorescence polarization assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 370.53, ALogP 5.83, HBA 2, HBD 2, PSA 57.53, QED 0.48
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(-c2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1
InChIKey: KHAGTWJTPYCVKY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 3 mins by colorimetric assay
Measurement: IC50 = 10450 nM (pChEMBL 4.980000019073486)
Descriptors: MW 418.4, ALogP 5.73, HBA 3, HBD 2, PSA 71.34, QED 0.43
Compound (SMILES): CC(C)(O)CNC(=O)c1nc(C(=O)N2CCCCC2)c(-c2ccc(S(=O)(=O)NC(C)(C)C)c3ccccc23)s1
InChIKey: GMZHFKXXDABZPQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 572.75, ALogP 4.17, HBA 7, HBD 3, PSA 128.7, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C=C(c1c(C(=O)C3C4CCCC3COC4)cnn1-c1ccncc1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIKey: PSQFIIFCRPCOLO-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Binding affinity to HCV NS5A polymerase
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 802.01, ALogP 8.52, HBA 10, HBD 1, PSA 134.41, QED 0.15
Compound (SMILES): Cc1cccc([C@H]2CC[C@@H](C(C)(C)C#N)N2C(=O)CNC(=O)c2ccc(Cc3cc(C)n[nH]c3=O)c(C)c2)c1
InChIKey: LHCOLCAUMRHKNE-SXOMAYOGSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Inhibition of human CLR/RAMP1
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 525.65, ALogP 4.3, HBA 5, HBD 2, PSA 118.95, QED 0.48
Compound (SMILES): COc1ccc(Cn2cnc3sc(-c4ccnc5[nH]ccc45)cc3c2=O)cc1
InChIKey: JQEVJBGJLODSRH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 388.45, ALogP 4.06, HBA 6, HBD 1, PSA 72.8, QED 0.5
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCCC(F)(F)F)cccn3n2)n1
InChIKey: AAEAOCANLCADJJ-AGGWBTHJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 453.49, ALogP 3.55, HBA 9, HBD 1, PSA 80.47, QED 0.61
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)Nc1ccc2[nH]ncc2c1
InChIKey: CXUUMUHNWGRMLN-LLVKDONJSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (unknown origin)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 406.45, ALogP 2.55, HBA 7, HBD 4, PSA 133.38, QED 0.4
Compound (SMILES): N=C(N)NCCn1c(=O)c2cc(F)c(N3CC[C@@H](CN)C3)cc2n(C2CC2)c1=O
InChIKey: HGGJCEBTWMDSNA-NSHDSACASA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as supercoiling activity by fluorescence assay relative to control
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.46, ALogP -0.09, HBA 7, HBD 4, PSA 135.16, QED 0.39
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@H](CO)C(=O)O)cc2Cl)cccc1-c1ccccc1
InChIKey: QOBZZTLRKOANDJ-GDLZYMKVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 557.05, ALogP 5.88, HBA 6, HBD 3, PSA 111.81, QED 0.2
Compound (SMILES): CCCCNC(=O)C([C@H]1O[C@@H]1c1ccccc1Br)N(Cc1ccccc1)C(=O)c1ccccc1
InChIKey: KWASRKZDHTXRRI-KPRFIHOGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using fluorogenic Z-FR-MCA as substrate preincubated for 5 mins followed by substrate addition by spectrofluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 521.46, ALogP 5.52, HBA 3, HBD 1, PSA 61.94, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1cnccn1)C(=O)[C@@]1(C)CO1
InChIKey: ZEGANSMBDPCIRE-JPSJKAFQSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 90.11 nM (pChEMBL 7.039999961853027)
Descriptors: MW 628.73, ALogP 1.97, HBA 8, HBD 3, PSA 162.99, QED 0.24
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3cccc(OC)c3)CC2)c(=O)c2ccccc12
InChIKey: VZNZPLPJYJTXPY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from SERT receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 507.59, ALogP 1.8, HBA 9, HBD 1, PSA 106, QED 0.41
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCN)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: BNGHRFYZCYSQJH-JGDRUYDSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from Wistar rat delta opioid receptor incubated for 3 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 615.69, ALogP 0.8, HBA 8, HBD 8, PSA 231.59, QED 0.09
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCCc4ccc(F)cc4)n3)nc2)CC1
InChIKey: NHILCOWNFYBFAC-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.94, ALogP 3.81, HBA 7, HBD 2, PSA 69.21, QED 0.58
Compound (SMILES): Cc1cc(F)ccc1-c1cnc2c(c1)C[C@@]1(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: PEXRJXFYKQPQDW-QJMCPCMJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 602.75, ALogP 7.26, HBA 5, HBD 1, PSA 54.82, QED 0.22
Compound (SMILES): CC(Oc1cc(-c2cnn3cccnc23)cnc1N)c1cc(F)ccc1Cl
InChIKey: BLFQPIJHWWEMBK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 383.81, ALogP 4.31, HBA 6, HBD 1, PSA 78.33, QED 0.57
Compound (SMILES): O=C(c1cccs1)N1CCCN(Cc2ccccc2)CC1
InChIKey: FMHOIBAPMZHMSG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 300.43, ALogP 3.1, HBA 3, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3ccc(C)cc3)CC2)c(=O)c2ccccc12
InChIKey: RRDNTOBZCUQFBX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from SERT receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 491.59, ALogP 2.1, HBA 8, HBD 1, PSA 96.77, QED 0.46
Compound (SMILES): Cc1cc(C(=O)O)c(C)n1-c1cccc(C2CC2)c1
InChIKey: APBQEMUZHIWUEN-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 255.32, ALogP 3.67, HBA 2, HBD 1, PSA 42.23, QED 0.91
Compound (SMILES): CCOc1cc(Cl)c(C(=O)Nc2nc3ccc(S(=O)(=O)C4CCN(C)CC4)cc3s2)cc1N1CCOCC1
InChIKey: KQVHRFLOJTVHON-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 579.14, ALogP 4.31, HBA 9, HBD 1, PSA 101.07, QED 0.44
Compound (SMILES): CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: SDJAVOAMERALAG-GHIUXRNCSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 81.99 nM (pChEMBL 7.090000152587891)
Descriptors: MW 532.61, ALogP 0.87, HBA 6, HBD 3, PSA 137.21, QED 0.34
Compound (SMILES): COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1[N@](C2)C[C@H]3OC(=O)c1ccc(C)cc1
InChIKey: PRPNRHRXMGYSAX-OHBSULSQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 449.5, ALogP 3.37, HBA 7, HBD 0, PSA 66.46, QED 0.52
Compound (SMILES): CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CC3CCNCC3)c2n1.Cl
InChIKey: YJSLFWOCHXJRAJ-PPHPATTJSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells assessed as induction of NFKappaB activity after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 334.42, ALogP 1.27, HBA 7, HBD 3, PSA 110.85, QED 0.73
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: UCGGDVUKMWZJLA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 986.62, ALogP 8.55, HBA 14, HBD 0, PSA 127.58, QED 0.03
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1CN1CCNC[C@@H]1C
InChIKey: LHLPOHUMAFQMLG-INIZCTEOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 483.04, ALogP 4.37, HBA 6, HBD 1, PSA 65.54, QED 0.55
Compound (SMILES): CN(CCC#N)c1nc(N(C)C2CCNCC2)nc2ccsc12
InChIKey: ZZVMFUZVPCVUGH-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 330.46, ALogP 2.23, HBA 7, HBD 1, PSA 68.08, QED 0.91
Compound (SMILES): CCCCc1nc2c(N)nc3cc(Cl)ccc3c2n1CC(C)(C)O
InChIKey: MVENUAKDNZKDGF-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue cells assessed as induction of NFkappaB activation by measuring increase in SEAP level by SEAP reporter gene-based UV-vis absorbance method
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 346.86, ALogP 3.93, HBA 5, HBD 2, PSA 76.96, QED 0.73
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: QOWGFIGPKIWGDA-DXLYGPJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from Wistar rat delta opioid receptor incubated for 3 hrs by liquid scintillation counting method
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 629.72, ALogP 1.19, HBA 8, HBD 8, PSA 231.59, QED 0.08
Compound (SMILES): COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)C4(c5ccc(F)cc5)CC4)cc3)cn2n1
InChIKey: BGGBSYYSDYIPKK-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 571.63, ALogP 5.36, HBA 8, HBD 2, PSA 114.69, QED 0.26