lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(OCCCCCCC(=O)NO)ccc34)n2)cn1
InChIKey: CPSLMXLQONGQGR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human His-tagged c-Met cytoplasmic domain (956 to 1390 residues) expressed in baculovirus expression system using poly (Glu,Tyr)4:1 as substrate after 60 mins by spectrophotometric analysis
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 506.56, ALogP 3.11, HBA 10, HBD 2, PSA 133.39, QED 0.16
Compound (SMILES): c1cncc(-n2cnc3c(NCc4nc5ccccc5[nH]4)nc(N4CCOCC4)nc32)c1
InChIKey: MRBCMMFFSDIHIK-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 1155 nM (pChEMBL 5.940000057220459)
Descriptors: MW 427.47, ALogP 2.54, HBA 9, HBD 2, PSA 109.67, QED 0.44
Compound (SMILES): N#CSCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: MMPNVOZVVJPJMK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed-type inhibition of equine serum BuChE assessed as enzyme-substrate-inhibitor complex using p-nitrophenyl butyrate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 339.51, ALogP 5.3, HBA 4, HBD 1, PSA 48.71, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC2OCCNC2c2ccc(Cl)nc2)cc1F
InChIKey: XUXADYQVXIOPJZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 489.91, ALogP 2.73, HBA 9, HBD 2, PSA 115.33, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: IFHXFLAYNLZYER-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate incubated for 5 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 475.93, ALogP 4.92, HBA 4, HBD 3, PSA 96.53, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc2oc3nccc(NCc4ccc(Br)cc4)c3c2c1
InChIKey: SGOKBBMPHMZOQX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 398.22, ALogP 5.26, HBA 5, HBD 1, PSA 81.2, QED 0.37
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCN(c3cccc4sccc34)CC2)ccn1
InChIKey: AOSUTZCGNCJEJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 424.57, ALogP 3.64, HBA 6, HBD 1, PSA 57.7, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(-c5ccc(C(=O)Nc6ccccc6N)s5)ccc34)n2)cn1
InChIKey: GIGLKJOCNUGOJM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human His-tagged c-Met cytoplasmic domain (956 to 1390 residues) expressed in baculovirus expression system using poly (Glu,Tyr)4:1 as substrate after 60 mins by spectrophotometric analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 563.64, ALogP 4.83, HBA 10, HBD 2, PSA 129.95, QED 0.25
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1
InChIKey: WOPKDKPJTJHLPB-OQLLNIDSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using P-NPP as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 380.44, ALogP 5.43, HBA 5, HBD 2, PSA 79.9, QED 0.44
Compound (SMILES): CCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC3CCCC3)nc2N1C1CCCC1
InChIKey: QIWKCZYPLMKZJX-HHHXNRCGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin-JQ1 competition assay
Measurement: IC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 589.79, ALogP 5.26, HBA 8, HBD 2, PSA 102.93, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CCn3c(C(=O)c4ccccc4)ccc32)cc1
InChIKey: PMIJIUBQPGGGSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 409.47, ALogP 2.49, HBA 5, HBD 2, PSA 111.26, QED 0.63
Compound (SMILES): CCN1C(=O)C(c2ccccc2)Oc2cc3c(cc21)OCO3
InChIKey: SLDCLTXGVNYDKR-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human His-tagged AK using [2,8-3H]-adenosine as substrate after 20 mins by microbeta counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.31, ALogP 2.9, HBA 4, HBD 0, PSA 48, QED 0.85
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc(Cl)cc4F)cc3)ccc2n1
InChIKey: QQOMJODWAUCFNN-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate preincubated for 30 min followed by substrate addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 464.93, ALogP 4.17, HBA 6, HBD 4, PSA 118.95, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1C
InChIKey: WDCZOLPCRVTBPH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Tight-binding competitive inhibition of recombinant human MAO-B expressed in Pichia pastoris using benzylamine as substrate by fluorimetric horseradish peroxidase-Amplex Red-coupled assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)N(C)CCN3S(C)(=O)=O
InChIKey: FBUXXVMAYBMPQM-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.52, ALogP 3.37, HBA 5, HBD 1, PSA 82.86, QED 0.67
Compound (SMILES): Clc1cc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3cccnc3)[nH]c2cc1Cl
InChIKey: NFGOADORCRMUJZ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 495.38, ALogP 3.42, HBA 9, HBD 3, PSA 112.47, QED 0.34
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(Cl)c12
InChIKey: CODMIPQTVMYKBE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 1125 nM (pChEMBL 5.949999809265137)
Descriptors: MW 328.76, ALogP 4.04, HBA 5, HBD 1, PSA 76.83, QED 0.56
Compound (SMILES): COC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)c2ccco2)C[C@@H]1C
InChIKey: FNGHABKDXSWAPR-HNNXBMFYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-epitope tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) using biotinylated K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by Alphascreen assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 454.5, ALogP 3.97, HBA 6, HBD 0, PSA 97.13, QED 0.59
Compound (SMILES): CC(C)N(NC(=O)c1ccc2ccccc2c1)C(=O)C1CCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O
InChIKey: DJLYWTRDUYITDZ-WKRUFEFESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase-1 using AC-WEHD-AMC as substrate at 20 times Km after 20 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.52, ALogP 1.89, HBA 6, HBD 3, PSA 125.04, QED 0.46
Compound (SMILES): CC(C)COC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1
InChIKey: KOBGQJCTWTYITP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1,Ile8]-angiotensin-2 from human recombinant AT2 receptor expressed in HEK293 cell membranes after 240 mins by scintillation counting
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 475.64, ALogP 4.93, HBA 7, HBD 1, PSA 90.29, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cc(F)c(=O)n(C)c2)c1)c1ccccc1
InChIKey: CFBUFBFJMBWHPM-BJKOFHAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: IC50 < 3.2 nM (pChEMBL 8.494999885559082)
Descriptors: MW 512.53, ALogP 4.78, HBA 6, HBD 1, PSA 78.15, QED 0.37
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2nc3c(s2)CN(c2ccncn2)CC3)c1
InChIKey: DNDQVXMSSKYUTJ-FQEVSTJZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 600.7, ALogP 4.8, HBA 10, HBD 1, PSA 119.01, QED 0.27
Compound (SMILES): CCCCCCCCOc1cc(Cl)c2c(CCC(=O)O)c(C(=O)O)[nH]c2c1
InChIKey: FIXRITJTOORCHT-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 395.88, ALogP 5.28, HBA 3, HBD 3, PSA 99.62, QED 0.42
Compound (SMILES): CCCc1nc(C)c2c(=O)[nH]c(-c3cc(-c4ccc(C(=O)NO)cc4)ccc3OCC)nn12
InChIKey: OQSYENMWQGYXMW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 447.5, ALogP 3.53, HBA 7, HBD 3, PSA 121.61, QED 0.29
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCOC2CN(Cc3cccnc3)CC(N3CCCC3)C21
InChIKey: NMHBJNRIZGIDFC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Sprague-Dawley rat brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 489.45, ALogP 3.51, HBA 5, HBD 0, PSA 48.91, QED 0.64
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)C1c2ccccc2N(C(=O)OCc2ccccc2)C2CCCCC21
InChIKey: HRQNFEGHBNZHPV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 476.57, ALogP 5.3, HBA 4, HBD 1, PSA 87.15, QED 0.59
Compound (SMILES): CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(F)(F)F)cc(CN(C)C)c2F)c(F)c1
InChIKey: ATVKDEADBYCHSW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET using cisbio TK biotin-peptide as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 509.48, ALogP 4.98, HBA 4, HBD 2, PSA 74.43, QED 0.42
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC3(CC2)C(=O)Cc2ccccc23)CC1
InChIKey: KYCJMCTWZQDMRF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 536.63, ALogP 2.75, HBA 6, HBD 0, PSA 90.89, QED 0.51
Compound (SMILES): CCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ccccn2)s1
InChIKey: YRLVYYTXZPEBCJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged full length recombinant human PDE5A1 catalytic domain expressed in Baculovirus infected Sf9 insect cells using FAM-cGMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 373.48, ALogP 4.66, HBA 4, HBD 1, PSA 48.99, QED 0.57
Compound (SMILES): CC(C)c1ccc(CC(=O)NCc2ccn(Cc3ccc(F)c(F)c3)n2)cc1
InChIKey: WESARZWFBOCZMD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.44, ALogP 4.19, HBA 3, HBD 1, PSA 46.92, QED 0.66
Compound (SMILES): NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1ccc(=O)n(CCC(=O)O)c1
InChIKey: DZDICJVUJXNLMV-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 409.32, ALogP 2.26, HBA 6, HBD 2, PSA 116.55, QED 0.65
Compound (SMILES): COc1ccc2ccccc2c1/C=N/NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: IGKNGGYVNFAQNB-YZSQISJMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase polymerase p51/p66 after 10 to 20 mins in presence of [3H]-TTP by liquid scintillation counting method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 380.45, ALogP 5.28, HBA 3, HBD 1, PSA 50.69, QED 0.38
Compound (SMILES): CCCC(=O)N1CCC(c2c(C)nc3c(OCc4ccccc4C)cccn23)CC1.Cl
InChIKey: FAPQAPANXSLHDW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 405.54, ALogP 5.04, HBA 4, HBD 0, PSA 46.84, QED 0.58
Compound (SMILES): CCc1nn2c(C)cc(C)nc2c1Cc1ccc(/C=C/CN2CCN(C(C)C)CC2)cc1
InChIKey: CSQZLIGLFJJGNT-BQYQJAHWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-R(-)-alpha-Methyl[imidazole-2.5(n)]histamine from human recombinant histamine H3 receptor expressed in CHOK1 cell membranes after 1 hr by scintillation counting method
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 431.63, ALogP 4.54, HBA 5, HBD 0, PSA 36.67, QED 0.55
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](F)[C@@H](O)C(C)(C)[C@@H]1CC3
InChIKey: UMSZQYXOBMKPGY-VMDSBUDQSA-N
Target: Alpha-crystallin B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02511
Assay: Inhibition of alpha-crystallin B R120G mutant (unknown origin)-induced intracellular protein aggregation expressed in human HeLa cells or HLE-B3 cells incubated for 6 to 8 hrs by fluorescence microscopy relative to untreated control
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 462.73, ALogP 7.62, HBA 2, HBD 2, PSA 40.46, QED 0.41
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cccc(-c3ccccc3)c12
InChIKey: KUFAKHUHZSGMHP-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.32, ALogP 3.55, HBA 2, HBD 3, PSA 90.39, QED 0.67
Compound (SMILES): CC(C)NC(=O)N[C@H]1CC[C@H](Nc2nc(N[C@H](C)CO)nc3ccc(-c4cccc(F)c4)cc23)CC1
InChIKey: ATZLHDZWWHBJEQ-ZPMCFJSWSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18910
Assay: Agonist activity at rat NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 15 mins by fluorescent assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 494.62, ALogP 4.66, HBA 6, HBD 5, PSA 111.2, QED 0.31
Compound (SMILES): O=C(CC1c2ccccc2-c2cncn21)NCCc1ccccc1
InChIKey: XAIRCBVEJRRUJU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production using L-tryptophan substrate incubated for 24 hrs
Measurement: IC50 = 14980 nM (pChEMBL 4.820000171661377)
Descriptors: MW 317.39, ALogP 3.2, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): O=C(NCB(O)O)S(=O)(=O)c1cc(-c2nnn[nH]2)cc(C(F)(F)F)c1
InChIKey: BZGWNDWGOZWNTD-UHFFFAOYSA-N
Target: Beta-lactamase 1 (SINGLE PROTEIN), Bacillus cereus
UniProt: P00809
Assay: Inhibition of Bacillus cereus beta-lactamase AmpC using CENTA as substrate up to 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 379.08
Compound (SMILES): O=C(c1cccc(F)c1)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: CEMYWIAWMYNWLV-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated with substrate for 10 mins followed by protein addition measured after 5 mins by spectrophotometric method
Measurement: IC50 = 54680 nM (pChEMBL 4.260000228881836)
Descriptors: MW 316.35, ALogP 2.92, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): Cn1ncc2c(=O)n(Cc3ccccc3)c(SCc3cccc(F)c3)nc21
InChIKey: BLZOLNGGJICKAZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 380.45, ALogP 3.61, HBA 6, HBD 0, PSA 52.71, QED 0.39
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCCCCC3)c(Cl)c2)n1
InChIKey: HJBOAPCMBLXZDQ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-AVP from human V1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 317.82, ALogP 3.85, HBA 3, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): COc1cc2c(NC3C4CCC3CN(C)C4)cc(-c3ccc(C)o3)nc2cc1OC1CC2(C1)CN(C)C2
InChIKey: BXULHRSCDMZOIM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 502.66, ALogP 5.04, HBA 7, HBD 1, PSA 63, QED 0.51
Compound (SMILES): COc1ccc2c(c1)c(CCNCCCc1cccc(C(F)(F)F)c1)cn2C
InChIKey: LHSIWTJBWFNAPJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from Nb80-fused beta2 adrenergic receptor (unknown origin) expressed in Sf9 cell membranes after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 390.45, ALogP 4.97, HBA 3, HBD 1, PSA 26.19, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1CC(O)c1ccc(-n2cccn2)cc1
InChIKey: HSIPWIIFEHPZCL-UHFFFAOYSA-N
Target: VP1 capsid protein (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q7T664
Assay: Inhibition of Rhinovirus B14 capsid infected in human HeLa Rh cells assessed as reduction in virus-induced cytopathic effect after 3 days by MTS assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 343.77, ALogP 3.71, HBA 5, HBD 1, PSA 81.19, QED 0.57
Compound (SMILES): CC(C)COc1ccccc1CNC(=O)c1c(Cl)c(C2CC2)c(Cl)n1C
InChIKey: IPZSSERKZYFAEE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 395.33, ALogP 5.17, HBA 3, HBD 1, PSA 43.26, QED 0.7
Compound (SMILES): Fc1ccc(-c2n[nH]c3c2CCNCC3)cc1
InChIKey: YOZGUJJGVBYZQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 231.27, ALogP 1.9, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): CC(C)c1nc2cccc(C(=O)NCC3CCN(CC4CCOCC4)CC3)n2n1
InChIKey: JHQDQCSNORACQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.54, ALogP 2.72, HBA 6, HBD 1, PSA 71.76, QED 0.81
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC[C@H](N)C(=O)OC)C2)c1
InChIKey: UWTPQSLKZKEZLQ-ZQMDHAFISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 571.69, ALogP 3.9, HBA 7, HBD 3, PSA 131.19, QED 0.26
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)C3CCCNC3)C2)c1
InChIKey: XMMRKWFEVZUVSO-JXZUBROBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 539.69, ALogP 4.62, HBA 5, HBD 3, PSA 90.9, QED 0.4
Compound (SMILES): Cc1nc(C)c(COc2ccc(/C=C/C(=O)NCCCCNc3c4c(nc5ccccc35)CCCC4)cc2OCc2nc(C)c(C)nc2C)nc1C
InChIKey: WPOHYZVTLFECNA-CZIZESTLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 138.7 nM (pChEMBL 6.860000133514404)
Descriptors: MW 699.9, ALogP 7.72, HBA 9, HBD 2, PSA 124.04, QED 0.09
Compound (SMILES): CN(C)CCCOc1cc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)nc(N)n1
InChIKey: WIDRXASGNFXZRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 404.48, ALogP 2.58, HBA 8, HBD 3, PSA 131.86, QED 0.4
Compound (SMILES): CCCCNc1nc(N)nc2cccc(C(=O)NC(C)C)c12
InChIKey: BEKSUJBQAFPFQK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 2.56, HBA 5, HBD 3, PSA 92.93, QED 0.71
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)Nc2ccc3[nH]ccc3c2)cc1
InChIKey: PDMHCJYUCQMVGN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human purified MAO-A expressed in insect cell membranes assessed as reduction in conversion of kynuramine to 4-hydroxyquinoline by spectrophotometric assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 339.42, ALogP 4.15, HBA 3, HBD 3, PSA 66.15, QED 0.49
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCN1CCN(CCO)CC1
InChIKey: SKTTZYLYYCFCBZ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 490.67, ALogP 1.96, HBA 8, HBD 3, PSA 87.05, QED 0.29
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3F)CC2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: QOTKSMNLBZCZRS-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in influenza A virus (A/Puerto Rico/8/1934(H1N1)) pre-incubated for 30 mins before NA-Star substrate addition for 30 mins by luminescence based assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 514.58, ALogP 4.25, HBA 6, HBD 1, PSA 58.28, QED 0.41
Compound (SMILES): Fc1ccccc1C1=CCC(=S)Nc2ccc(Cl)cc21
InChIKey: DKAVCLUSILEVMC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 303.79, ALogP 5.05, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): C=C1C[C@H]2[C@]3(C)CCC(=O)C(C)(C)[C@H]3C(=O)C[C@]2(C)[C@]2(C(=O)OC)C(=O)[C@H](C)OC(=O)[C@]12C
InChIKey: LQQAQOUQLWJDIL-ZHZKRVOISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 458.55, ALogP 3.23, HBA 7, HBD 0, PSA 103.81, QED 0.34
Compound (SMILES): COc1ccc(N(Cc2ccccc2)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)cc1OC
InChIKey: FSFKGBIWXYJEGA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 10780 nM (pChEMBL 4.96999979019165)
Descriptors: MW 459.54, ALogP 5.74, HBA 5, HBD 0, PSA 57.23, QED 0.45
Compound (SMILES): Cl.O=C(O)CN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3Cl)ccc12
InChIKey: ALUHPICSWDTBNJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.31, ALogP 4.38, HBA 4, HBD 1, PSA 59, QED 0.78
Compound (SMILES): OCCCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c(F)c1
InChIKey: OOFCHCVAXRXMOD-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 445.82, ALogP 5.93, HBA 3, HBD 1, PSA 34.39, QED 0.46
Compound (SMILES): COc1ccccc1C1CN(C(=O)c2sc3nnc(C)c(C)c3c2N)C1
InChIKey: NNHDUKMWAHHKKT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 368.46, ALogP 3.14, HBA 6, HBD 1, PSA 81.34, QED 0.77
Compound (SMILES): OCCCNc1nc(Nc2ccc(CN3CCOCC3)cc2)c2ncn(C3CCCC3)c2n1
InChIKey: QCZLCAIGHYXNII-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 451.58, ALogP 3.31, HBA 9, HBD 3, PSA 100.36, QED 0.43
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1CC[C@H]2c1ccc(F)cc1
InChIKey: NDVMOVOEROCRIO-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 445.5, ALogP 4.38, HBA 8, HBD 2, PSA 89.78, QED 0.46
Compound (SMILES): CC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(C)CC6)cn5)ncc4F)cc3n21
InChIKey: DNURQZGRRIHXKJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 2988 nM (pChEMBL 5.53000020980835)
Descriptors: MW 490.56, ALogP 4.16, HBA 8, HBD 1, PSA 75, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1C
InChIKey: NJYQSMOEYIEVEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 290.39, ALogP 2.35, HBA 3, HBD 2, PSA 50.36, QED 0.66
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cncc(-c2ccc(Cl)cc2)c1
InChIKey: RIJNYZFHPZMXQB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) using PPi as substrate
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.29, ALogP 4.86, HBA 4, HBD 1, PSA 68.29, QED 0.65
Compound (SMILES): N#C[Se]CCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: AJTMZVVUIMONJA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BuChE assessed as enzyme-inhibitor complex using p-nitrophenyl butyrate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 372.37
Compound (SMILES): CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCNCC6)cn5)ncc4F)cc3n21
InChIKey: DHPLYCJQWJHXFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 490.56, ALogP 4, HBA 8, HBD 2, PSA 83.79, QED 0.44
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)NCCC(N)=O)cc1
InChIKey: LQRHIYIFVVRJJY-IZZNHLLZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 542.68, ALogP 4.82, HBA 5, HBD 2, PSA 114.09, QED 0.37
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@@H](C)O[C@@H](CS(C)(=O)=O)CN3S(C)(=O)=O
InChIKey: PCQOPPOYJPHFQB-CZUORRHYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 524.59, ALogP 2.87, HBA 7, HBD 1, PSA 122.99, QED 0.54
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3cccc(OCC(=O)O)c3)nc2c1
InChIKey: ZXUBFAMLQIJLAG-ZDUSSCGKSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 501.32, ALogP 5.67, HBA 6, HBD 2, PSA 110.89, QED 0.32
Compound (SMILES): CC[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc(C#N)cc1Br)c1cnc(C2CC2)nc1
InChIKey: XGORDNAQWNGCSW-DOTOQJQBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 483.29, ALogP 4.57, HBA 5, HBD 1, PSA 87.9, QED 0.62
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4cccnc4)cc(Cl)cc32)cc(C)c1F
InChIKey: AQIREBYLKQFBBJ-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S1 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 449.96, ALogP 4.97, HBA 5, HBD 1, PSA 45.98, QED 0.48
Compound (SMILES): C[C@H](NC(=O)c1ccccc1)c1ccc(NC(=O)[C@H]2C[C@@H]2c2cccnc2)cc1
InChIKey: QYJLMYYHXNEWLF-USCONSEESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 385.47, ALogP 4.31, HBA 3, HBD 2, PSA 71.09, QED 0.66
Compound (SMILES): C=CC(=O)NC1CCc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C1
InChIKey: IZIKXPZHFAJJMS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibitory Activity Assay: Poly(Glu, Tyr) 4:1 as a substrate for enzyme catalyzed reaction was diluted with potassium-free PBS (10 mM sodium phosphate buffer, 150 mM NaCl, pH 7.2-7.4) to g/mL to coat a ELISA plate. The plate was cultured at 37° C. for 12-16 h, washed with 200 μL/well of T-PBS (PBS containing 0.1% of Tween-20) three times, and dried in an oven at 37° C. for 1-2 h. Into the above ELISA plate coated with the substrate, an ATP solution diluted with a reaction buffer (50 mM HEPES, pH 7.4, 50 mM MgCl2, 5 mM MnCl2, 0.2 mM Na3VO4, 1 mM DTT) was first added at 50 μL/well (concentration of 10 μM). Then, a test compound diluted by 1% DMSO to a suitable concentration was added (10 μL/well), and negative control well and positive compound control well were provided separately. Finally, the reaction was initiated by adding BTK tyrosine kinase protein diluted in 40 μL of reaction buffer.The above reaction system was placed on a shaker (100 rpm) at 37° C. for 1 h, then washed with T-PBS for three times, primary antibody PY99 (Cell Signaling Technology) was added at 100 μL/well, and the reaction was conducted on the shaker at 37° C. for 0.5 h. After the plate was washed with T-PBS, secondary antibody horseradish peroxidase-labeled goat anti-mouse IgG was added at 100 μL/well, and the reaction was conducted on the shaker at 37° C. for 0.5 h. After the plate was washed with T-PBS, 2 mg/mL of OPD developing solution was added at 100 μL/well, and the reaction was conducted in the dark at 25° C. for 1 to 10 minutes. Then the reaction was quenched by adding 2 M H2SO4 at 50 μL/well. The data were read on a wavelength-tunable microplate reader ELISA SPECTRA MAX 190 at a wavelength of 490 nm.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 425.49, ALogP 4.09, HBA 6, HBD 2, PSA 95.06, QED 0.47
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=S)[C@H](C)Oc4cccc(Cl)c4Cl)ccc3o2)cc1
InChIKey: KWVHWILLIXCGQS-ZDUSSCGKSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 473.38, ALogP 7.02, HBA 5, HBD 1, PSA 56.52, QED 0.3
Compound (SMILES): C[C@H](O)[C@@H](CCc1cccc(-c2nccs2)c1)n1cnc2c(N)ncnc21
InChIKey: LXNVXZLABICFRT-SWLSCSKDSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 380.48, ALogP 3.09, HBA 8, HBD 2, PSA 102.74, QED 0.53
Compound (SMILES): N#C/C(=C\c1ccc2c(c1)OCO2)c1nc2ccccc2s1
InChIKey: PUVADSIVYFBGRV-KPKJPENVSA-N
Target: L-lysine-epsilon aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ77
Assay: Inhibition of Mycobacterium tuberculosis LAT using L-lysine as substrate by spectroscopic method
Measurement: IC50 = 65980 nM (pChEMBL 4.179999828338623)
Descriptors: MW 306.35, ALogP 4.09, HBA 5, HBD 0, PSA 55.14, QED 0.67
Compound (SMILES): COC(=O)c1ccc(OCCCCCCCCCCCCC[n+]2cccc3ccccc32)cc1C.[Br-]
InChIKey: WAPFMGFPYXVLEU-UHFFFAOYSA-M
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 476.68, ALogP 7.59, HBA 3, HBD 0, PSA 39.41, QED 0.12
Compound (SMILES): CCN1CCc2nc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)ccc2C1
InChIKey: YDTIWHFPTISVND-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 445.55, ALogP 5.04, HBA 7, HBD 1, PSA 71.76, QED 0.46
Compound (SMILES): COc1ccccc1[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2
InChIKey: SPCKMVYZWVCNSY-PGUXBMHVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for overnight by ELISA
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 292.4, ALogP 2.38, HBA 5, HBD 1, PSA 56.84, QED 0.91
Compound (SMILES): COc1cccc(F)c1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)n1
InChIKey: LRXZVWVFJCSXSV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 472.53, ALogP 4, HBA 9, HBD 2, PSA 118.99, QED 0.41
Compound (SMILES): COc1cncc2c(-c3nn(C4CCOCC4)c4c3CN(C(C)=O)CC4)cccc12
InChIKey: GAVVBDXGDAIREU-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 406.49, ALogP 3.36, HBA 6, HBD 0, PSA 69.48, QED 0.67
Compound (SMILES): CCC1(C#N)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1
InChIKey: WWNYGWVXNBKAJJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 463.56, ALogP 3.59, HBA 5, HBD 0, PSA 80.54, QED 0.69
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cn(C)nc5C(F)F)ncc34)nn2C2CCOCC2)C1
InChIKey: FOEXHUHDGDFWNT-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 506.56, ALogP 4.69, HBA 7, HBD 0, PSA 78.07, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2cccc3c2CNC3)cc2c1OCC2)C(=O)O
InChIKey: JTAOANQTZPVRPG-NRFANRHFSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to N-terminal His6-tagged recombinant human NRP1-b1 domain expressed in Escherichia coli Rosetta Gami 2 (DE3) pLysS cells by SPR method
Measurement: Kd = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 598.71, ALogP 2.2, HBA 8, HBD 7, PSA 195.73, QED 0.1
Compound (SMILES): CN1CCN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)C1
InChIKey: BYCLUAVYESDINX-KRWDZBQOSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse AMCase using 4-methylumbelliferyl beta-D-N,N' diacetylchitobioside hydrate as substrate measured after 60 mins by fluorometric method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 389.94, ALogP 1.87, HBA 6, HBD 2, PSA 77.31, QED 0.83
Compound (SMILES): C[C@@]1(CO)CCC[C@]2(C)c3cc4occc4cc3C[C@@H](O)[C@@H]12
InChIKey: UBYKTQJMFFOZCV-XGXHKWSGSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of 100 nM SAG-stimulated Gli1 (unknown origin)-mediated transcriptional activity expressed in mouse Shh Light2 cells after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 300.4, ALogP 3.41, HBA 3, HBD 2, PSA 53.6, QED 0.85
Compound (SMILES): C=CC(=O)N1CC[C@@H](Nc2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)C1
InChIKey: SJHPNQOMRBXBFI-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin)
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 395.47, ALogP 2.08, HBA 9, HBD 2, PSA 105.79, QED 0.62
Compound (SMILES): C#CCCC(=O)N[C@H]1CSCc2cccc(c2)CSCCNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)N1
InChIKey: UPLSOWJCDAPPAW-RYCDKEGDSA-N
Target: EH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4M9
Assay: Inhibition of fluorescence-labelled cNPF1 probe binding to GST-fused EHD1 EH domain (unknown origin) expressed in Escherichia coli BL21 cells pretreated for 30 mins followed by fluorescence-labelled cNPF1 probe addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 88100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 994.16, ALogP 0.1, HBA 12, HBD 10, PSA 324.63, QED 0.12
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(C)C2CN(S(C)(=O)=O)C2)n1
InChIKey: XITRAJOKTSFGKQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 524.55, ALogP 1.07, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2nnc(C(=O)Nc3ccc(OCC(=O)O)cc3)s2)cc1
InChIKey: IXVLPDLYLLPTMT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.43, ALogP 2.81, HBA 7, HBD 3, PSA 130.51, QED 0.54
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(OC(F)F)cc3)n2)cc1
InChIKey: KEVRFMSQVMILBS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 400.43, ALogP 3.78, HBA 5, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)N/N=C/c1ccccc1
InChIKey: BMDXRMSXXQGYQL-HYARGMPZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-tagged PDE4B expressed in baculovirus infected Sf9 insect cells using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 51800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 426.48, ALogP 1.15, HBA 9, HBD 1, PSA 112.51, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\NC(=O)/C(=C3/C(=O)N(Cc4ccccc4)c4ccccc43)S2)c1
InChIKey: YHOPAXPQWMGSQU-MRCUWXFGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 856.4 nM (pChEMBL 6.070000171661377)
Descriptors: MW 490.57, ALogP 3.14, HBA 6, HBD 2, PSA 121.93, QED 0.54
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc([Si](C)(C)C)cc2)cc1)C(C)C
InChIKey: VFBCVEYOCNQRFL-GHZFHVHHSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 > 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 910.2
Compound (SMILES): COC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(CCC(=O)O)C3=O)o2)cc1
InChIKey: FKJCYCGXHKILGO-XNTDXEJSSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching assay
Measurement: Kd = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 417.46, ALogP 3.41, HBA 7, HBD 1, PSA 97.05, QED 0.43
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccc([N+](=O)[O-])cc2)OC1=O
InChIKey: BKVDEJBFSRGNGS-MOWFPQLSSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomal HMG-CoA reductase by colorimetric method
Measurement: IC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 355.43, ALogP 5.59, HBA 4, HBD 0, PSA 69.44, QED 0.26