lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CC2CCCc3ccsc3C2=NN1CCCCN1CCN(Cc2ccccc2)CC1
InChIKey: BSRISIKVNVNLJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK cell membrane incubated for 120 mins by microplate beta scintillation counting analysis
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 450.65, ALogP 4.24, HBA 5, HBD 0, PSA 39.15, QED 0.59
Compound (SMILES): O=C1CC2Cc3ccsc3C2=NN1CCCCCCN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: ATQZQZVXRCSALL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK cell membrane incubated for 60 mins by microplate beta scintillation counting analysis
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 629.85, ALogP 5.43, HBA 8, HBD 0, PSA 78.22, QED 0.21
Compound (SMILES): O=C(c1sc(-c2cccc(F)c2)nc1O)N1CCCO1
InChIKey: LVRUKRLHASLAAP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in icilin induced Ca2+ efflux preincubated for 5 mins followed by icilin addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 294.31, ALogP 2.43, HBA 5, HBD 1, PSA 62.66, QED 0.92
Compound (SMILES): CC[C@H]1C(=O)OC[C@@H]1Cc1c[n+](CCCCCC[N+](C)(C)CC(C)(C)CN2C(=O)c3cccc4cccc(c34)C2=O)cn1C.O=C[O-].O=C[O-]
InChIKey: RWBNAIVMMLTXPW-VHJJEESRSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Partial agonist activity at C-terminal NanoLuc tagged human muscarinic M2 receptor expressed in HEK293T cells using furimazine as substrate assessed as receptor activation preincubated with substrate for 1 min followed by compound addition and measured for 6 mins 27 sec by NanoBRET assay
Measurement: EC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 602.82, ALogP 5.17, HBA 5, HBD 0, PSA 72.49, QED 0.08
Compound (SMILES): CC[C@H]1CN(c2ccc(C#N)cn2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(C)c3)nc12
InChIKey: HVOHXBGDKYDBQD-MAUKXSAKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 incubated for 3 hrs by caliper analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 456.51, ALogP 1.82, HBA 10, HBD 2, PSA 143.05, QED 0.45
Compound (SMILES): CC(C)n1c2ccccc2c2cc[n+](-c3ccccc3)cc21
InChIKey: OHPSPRKKTRQQNU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 287.39, ALogP 4.65, HBA 1, HBD 0, PSA 8.81, QED 0.47
Compound (SMILES): COc1cc(CC2C(=O)Nc3ccccc32)ccc1O
InChIKey: IMVRROIQNCZQNE-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate assessed as monophenolase activity incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 63370 nM (pChEMBL 4.199999809265137)
Descriptors: MW 269.3, ALogP 2.68, HBA 3, HBD 2, PSA 58.56, QED 0.9
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)OCc3cccc(Cl)c3)nc2C2(CCCCC2)C1(C)C
InChIKey: QMPZDUZCXNFISC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Antagonist activity at human TSHR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 442.95, ALogP 5.23, HBA 5, HBD 1, PSA 84.42, QED 0.7
Compound (SMILES): CO[C@@H]1O[C@H](CNCCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)[C@H]2OC(C)(C)O[C@@H]12
InChIKey: OJMQDZDMPZPFLW-PMFUCWTESA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BuChE
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 539.76, ALogP 6.13, HBA 7, HBD 2, PSA 73.87, QED 0.26
Compound (SMILES): Cc1ccccc1NC(=O)c1cc(C(=O)NCc2ccccc2)c(F)cc1Cl
InChIKey: ITITYHGGDRTQCQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at human PPARgamma in human RT112/84 transfected with NLuc-fused FABP4 assessed as reduction in PPARgamma transactivation incubated for 6 to 18 hrs by Nano-Glo luciferase assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 396.85, ALogP 4.97, HBA 2, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(NS(=O)(=O)CCc3ccccc3)ccc21
InChIKey: FSBRSRVOGKYAEO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 3.86, HBA 4, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(NC(CC)CNS(=O)(=O)C3CC3)c2C#N)cc1
InChIKey: BLCOUIKFZMXMJS-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 assessed as reduction in PI4,5P2 production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 541.68, ALogP 5.51, HBA 7, HBD 2, PSA 117, QED 0.26
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc21
InChIKey: OJRJQQTWIVRYBG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 458.54, ALogP 5.34, HBA 4, HBD 1, PSA 79.62, QED 0.44
Compound (SMILES): CC(C)(C)C(=O)N1CCC(c2cc(C(=O)N3CCC(Oc4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: RWLNJGLDTGWIJN-ARIINYJRSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki > 84000 nM (pChEMBL 4.076000213623047)
Descriptors: MW 635.82, ALogP 4.41, HBA 7, HBD 2, PSA 86.38, QED 0.47
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3ccc(C)cc3C)n2)cc(N2CCCC2=O)c1
InChIKey: RRIMUXBDHPQTDG-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 446.56, ALogP 3.74, HBA 7, HBD 2, PSA 106.26, QED 0.54
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC([N+]3(C)CCCC3)CC2)c(C)c1
InChIKey: CSLOOASRIMZQEA-UHFFFAOYSA-N
Target: 7-dehydrocholesterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBM7
Assay: Inhibition of DHCR7 (unknown origin)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.54, ALogP 3.01, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): O=C(Cn1c(=O)[nH]cc(-c2ccccc2)c1=O)Nc1ccc(Br)cc1
InChIKey: PRAJYWRFOREGSM-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in HL-60 cells assessed as increase in intracellular calcium flux incubated for 30 mins by Fluo-4 AM dye based fluorometer analysis
Measurement: EC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.23, ALogP 2.6, HBA 4, HBD 2, PSA 83.96, QED 0.71
Compound (SMILES): O=C(NC1CCS(=O)(=O)C2COCCC12)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIKey: GXVDERIGDLIESV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of human USP47 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 538.46, ALogP 3.83, HBA 9, HBD 1, PSA 128.5, QED 0.45
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)c(Br)c3[C@]1(C)CCN2Cc1ccccc1
InChIKey: WHEMVNOXXPKYIS-DAESXHAQSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes assessed as inhibition constant presence of dextrallorphan
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 386.33, ALogP 4.88, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2
InChIKey: PTJHYSBTEDYVLZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant Nek2 in presence of 150 uM ATP by ADP-Glo kinase assay
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 386.27, ALogP 1.12, HBA 4, HBD 1, PSA 78.84, QED 0.83
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)OCc3ccccc3)cc2C2(CCCCC2)C1(C)C
InChIKey: BSAZESPVUDALCT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Antagonist activity at human TSHR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 407.51, ALogP 5.18, HBA 4, HBD 1, PSA 71.53, QED 0.76
Compound (SMILES): CN1CC2(CC(n3cc(Nc4nc(OC5(C)CC5)c5nc(C6CC6)c(F)cc5n4)cn3)C2)C1
InChIKey: HYQKTNLSGOQDDN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 449.53, ALogP 4.18, HBA 8, HBD 1, PSA 80.99, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OCCN4CCCC4)cc3o2)cc1
InChIKey: IIVOUTDXRQRWCT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 69.46 nM (pChEMBL 7.159999847412109)
Descriptors: MW 365.43, ALogP 3.94, HBA 5, HBD 0, PSA 51.91, QED 0.66
Compound (SMILES): Cc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(S(N)(=O)=O)cc3)nc12
InChIKey: UVNZEKZYZPDLDQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl-T315I mutant (unknown origin) assessed as inhibition constant
Measurement: Ki = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 441.9, ALogP 3.75, HBA 7, HBD 3, PSA 131.09, QED 0.44
Compound (SMILES): Cc1ccc(-c2nc(N3CCOCC3)sc2C(=O)c2cccs2)cc1
InChIKey: UILZUTSSQWREPT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate preincubated for 5 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 370.5, ALogP 4.25, HBA 6, HBD 0, PSA 42.43, QED 0.64
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CC(=O)OCCOc2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc2OC)cc1)c1ccc(C)cc1
InChIKey: XCHCPIMRHIXPAZ-SEYXRHQNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins by fluorometric assay
Measurement: IC50 = 39840 nM (pChEMBL 4.400000095367432)
Descriptors: MW 733.79, ALogP 8.74, HBA 11, HBD 1, PSA 120.01, QED 0.04
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(F)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)c(F)n1
InChIKey: APLQBURFDVPUAL-ZDUSSCGKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCL6 (unknown origin) stably expressed in human SU-DHL-4 cells incubated for 2 days by luminescence based microplate reader analysis
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 601.01, ALogP 2.31, HBA 10, HBD 3, PSA 151.61, QED 0.29
Compound (SMILES): CCCC(C)(C)c1ccc2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIKey: YSBFLLZNALVODA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 312.5, ALogP 6.38, HBA 1, HBD 0, PSA 9.23, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cccc(F)c4)n3)cc2C(F)(F)F)CC1
InChIKey: DAGRMGLJEVZUJU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) expressed in Escherichia coli BL21-Rosetta cells using GarA and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 1 hr by ATP-competitive biochemical assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 431.44, ALogP 4.8, HBA 5, HBD 1, PSA 44.29, QED 0.6
Compound (SMILES): O=C1CCc2cc(NC(=O)c3sc(N4CCOCC4)nc3-c3cccc(F)c3)ccc2N1
InChIKey: ZHFYGXSOELYTQT-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3 in human WM266-4 cells incubated for 60 mins using BODIPY-aminoacetaldehyde as substrate in presence of ALDEFLUOR assay buffer by Hoechst 33342 staining based cell Insight fluorescent microscopic anlaysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 452.51, ALogP 3.92, HBA 6, HBD 2, PSA 83.56, QED 0.63
Compound (SMILES): CCN(CC)c1ccc(/C=C2\C(=O)N(c3ccccc3)C(=S)N2C)c(O)c1
InChIKey: LUYJTYHFEOAUEZ-QGOAFFKASA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 381.5, ALogP 3.84, HBA 4, HBD 1, PSA 47.02, QED 0.63
Compound (SMILES): COc1cc(C(F)(F)F)cc2c(N3CCN4c5ccccc5OC[C@H]4C3)c(C#N)nnc12
InChIKey: DAZBMNUCCLVWMR-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGluR7
Measurement: EC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 441.41, ALogP 3.62, HBA 7, HBD 0, PSA 74.51, QED 0.6
Compound (SMILES): COc1ccc([C@H]2CCNC(=O)[C@@H]2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: LUMCHLIFCNVZOU-IAGOWNOFSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as increase in calcium flux incubated for 50 mins by FLIPR calcium 5 dye based fluorescence assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 373.84, ALogP 3.14, HBA 3, HBD 3, PSA 79.46, QED 0.77
Compound (SMILES): Cn1cc2c(Cl)c(-c3n[nH]c4nc(N5C[C@@H]6[C@H](C5)[C@@]6(CN)c5nc(C(F)(F)F)cs5)cnc34)ccc2n1
InChIKey: ISLFBUSLWBJLKP-ZPHSUKBBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 545.98, ALogP 4, HBA 9, HBD 2, PSA 114.43, QED 0.35
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC4)nc2n1-c1cccc(C)n1
InChIKey: DWMIWRHTHVFLTQ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 427.51, ALogP 3.2, HBA 8, HBD 1, PSA 80.87, QED 0.49
Compound (SMILES): C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)CCN1C(=O)Cn1cnc(CO)n1
InChIKey: QMVRQAOGNZDOJW-SNVBAGLBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 > 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 536.46, ALogP 2.46, HBA 10, HBD 1, PSA 113.16, QED 0.5
Compound (SMILES): C[C@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)c1ccc(Cl)cc1
InChIKey: FIUCLBJMUGCQTF-NSHDSACASA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 (535 to 860 residues) (unknown origin) using [3H]-cGMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 357.85, ALogP 4.06, HBA 5, HBD 2, PSA 75.6, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2N=C(c3ccccc3)CC2c2ccc(F)cc2)cc1
InChIKey: IGAVSNWJWUCDID-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 423.47, ALogP 3.46, HBA 4, HBD 1, PSA 92.83, QED 0.7
Compound (SMILES): CC(C)(O)c1cccc(-n2c3nc(Nc4ccc5c(c4)NCCC5(C)C)ncc3c(=O)n2-c2ccccc2F)n1
InChIKey: WKQISFYCALGCGD-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 539.62, ALogP 5.17, HBA 9, HBD 3, PSA 109.89, QED 0.28
Compound (SMILES): CN(CCOC(c1cccs1)c1ccnn1C)CCc1ccccc1
InChIKey: ARBAPPVYDNMDAG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor expressed in HEK293 cells membrane incubated for 120 mins by MicroBeta scintillation counter assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 355.51, ALogP 3.76, HBA 5, HBD 0, PSA 30.29, QED 0.59
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(-n2cccc2)n(-c2ccccc2)n1)C(C)C
InChIKey: PYKKEGROIFKXCN-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat brain membrane CB1 receptor assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 2458 nM (pChEMBL 5.610000133514404)
Descriptors: MW 365.44, ALogP 2.16, HBA 5, HBD 2, PSA 80.95, QED 0.7
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(-c3cccc(OC(F)(F)F)c3)n2)cc1
InChIKey: OUCUIXBBQQPXIS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 378.31, ALogP 3.01, HBA 6, HBD 2, PSA 89.27, QED 0.53
Compound (SMILES): O=C(O)CCCc1ccc(OCC2=C(c3ccc4c(c3)CCCC4)CCCC2)cc1
InChIKey: RSFYJPCTHYAWGQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-K1 cells by BRET assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 404.55, ALogP 6.38, HBA 2, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCN(c3nc(N4CCCC4)nc4c3CCCC4)CC2)cc1
InChIKey: CLFKCBOPZNBSFC-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant GCase (unknown origin) using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate at pH 4.5
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 447.63, ALogP 4.22, HBA 5, HBD 0, PSA 52.57, QED 0.71
Compound (SMILES): Cc1noc(-c2ccc(-c3ccc(CC(=O)O)c4c3CCC4)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIKey: KLQRMJSKKJLJSV-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at human LPA3 receptor
Measurement: EC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 531.01, ALogP 7.4, HBA 5, HBD 2, PSA 101.66, QED 0.26
Compound (SMILES): CCCCCCCCCC[C@@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)c1ccccc1
InChIKey: XAGGTRYSDSBYRX-FPOVZHCZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) assessed as inhibition constant using Mca-Pro-Leu-Gly-Dpa-Ala-Arg-NH2 substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by fluorimetric analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 419.57, ALogP 3.63, HBA 4, HBD 4, PSA 107.53, QED 0.2
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)Cc3cccc4ccccc34)CC2CN(C)C)c1
InChIKey: GWWQSZZYTWGWRT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 2155 nM (pChEMBL 5.670000076293945)
Descriptors: MW 432.56, ALogP 3.69, HBA 4, HBD 1, PSA 53.01, QED 0.65
Compound (SMILES): COc1ccc(C(=O)N2CCCc3cc(NS(=O)(=O)c4cc(Cl)c(C)cc4OC)ccc32)cc1
InChIKey: HTJMUXRHNIRVEE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 501, ALogP 5.06, HBA 5, HBD 1, PSA 84.94, QED 0.51
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)[C@@H](O)[C@H]1O
InChIKey: HJCPHTUCSUVWNC-KFAHYOAQSA-N
Target: tRNA (cytosine(38)-C(5))-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O14717
Assay: Displacement of FTAD from full-length human DNMT2 expressed in bacteria incubated for 10 mins by MST assay
Measurement: Kd = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 570.52, ALogP -1.43, HBA 14, HBD 5, PSA 263.15, QED 0.14
Compound (SMILES): O=C(c1ccccc1)C1(N2CCN(Cc3ccccc3)CC2)CCOC2(CCCC2)C1
InChIKey: KOTAUKMMTMZZBN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor expressed in HEK293 cells membrane incubated for 120 mins by MicroBeta scintillation counter assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 418.58, ALogP 4.55, HBA 4, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): Cc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)c(C)c1
InChIKey: NMMAFNFVPLTFPH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 473.64, ALogP 4.77, HBA 5, HBD 1, PSA 76.07, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n([C@H]5C=CCCC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: JJEGWIJBJXWVDU-QHCPKHFHSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 540.67, ALogP 3.98, HBA 10, HBD 2, PSA 104.34, QED 0.35
Compound (SMILES): Cc1nc2c(c(-c3cc(C(N)=O)c(O)c(F)c3F)cn2CC(=O)Nc2cc(N3CCN(C)C[C@@H]3C)nc(F)c2Cl)c(=O)n1C
InChIKey: KQPBJSNLDBRVNH-LBPRGKRZSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCL6 (unknown origin) stably expressed in human SU-DHL-4 cells incubated for 2 days by luminescence based microplate reader analysis
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 633.03, ALogP 2.76, HBA 10, HBD 3, PSA 151.61, QED 0.27
Compound (SMILES): CC(C)=C[C@H]1O[C@H]2[C@H]3O[C@@]34[C@@H](O[C@@H]2C(C)(C)O1)[C@H](O)C[C@@]1(C)[C@@]4(O)CC[C@H]2C[C@@]3(O)c4c(CC5OC5(C)C)cccc4N[C@@]3(O)[C@@]21C
InChIKey: IDILDTWSMXAWQK-OYSVWAFASA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of SOAT2 (unknown origin)
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 653.81, ALogP 3.42, HBA 10, HBD 5, PSA 145.7, QED 0.24
Compound (SMILES): COCCCO[C@H]1CN(c2ccc(O[C@@H]3CCN(c4cc(OC)ncc4Cl)C[C@H]3C)cc2)[C@@H](CC(=O)O)[C@@H]1C
InChIKey: CEBGUURUAFCIGS-UAVGYUILSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 562.11, ALogP 4.76, HBA 8, HBD 1, PSA 93.59, QED 0.37
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(NCc3ccccc3)CC2)c(C)c1
InChIKey: SEISGAHKMOISPP-UHFFFAOYSA-N
Target: 7-dehydrocholesterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBM7
Assay: Inhibition of DHCR7 (unknown origin)
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 372.53, ALogP 3.55, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(-c3cccnc3)n2)cc1
InChIKey: UAHGDLSBKSPPAC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 355.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 295.3, ALogP 1.51, HBA 6, HBD 2, PSA 92.93, QED 0.56
Compound (SMILES): Cc1c(C(=O)N[C@H](C(N)=O)C(C)C)nn(-c2ccccc2)c1-n1cccc1
InChIKey: JNPDXIRLPZHGQQ-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat brain membrane CB1 receptor assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 4241 nM (pChEMBL 5.369999885559082)
Descriptors: MW 365.44, ALogP 2.21, HBA 5, HBD 2, PSA 94.94, QED 0.7
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CC(=O)OCCOc2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc2OC)cc1)c1cccc(OC)c1
InChIKey: IDBPZWFHFXNHLJ-YPKPFQOOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins by fluorometric assay
Measurement: IC50 = 41060 nM (pChEMBL 4.389999866485596)
Descriptors: MW 749.79, ALogP 8.44, HBA 12, HBD 1, PSA 129.24, QED 0.04
Compound (SMILES): Cc1cccc(CO[C@H]2CCCN(Cc3ccc4c(cnn4C)c3)C2)n1
InChIKey: VCMKCHSDBNMEKX-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 350.47, ALogP 3.46, HBA 5, HBD 0, PSA 43.18, QED 0.71
Compound (SMILES): COc1cc(F)cc(-c2cnc3ccc(-c4cccc(C#N)c4O)cc3c2N2CCC(N)CC2)c1
InChIKey: HKYPZLWCPQWHRL-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 468.53, ALogP 5.22, HBA 6, HBD 2, PSA 95.4, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCCCCN(C)Cc1ccc(O)cc1
InChIKey: DZRJUXUROORQOH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 436.6, ALogP 6.03, HBA 5, HBD 1, PSA 54.7, QED 0.25
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc3c(c2)B(O)OC3)n1
InChIKey: VMAFWSVSXUHWKY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human ALK cytoplasmic domain (1058 to 1620 residues) C1156Y mutant expressed in baculovirus-infected Sf21 cells using LANCE Ultra ULight-PolyGT substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 563.9
Compound (SMILES): COc1cccc(-c2ncn(Cc3ccc(C(=O)NO)cc3)n2)c1
InChIKey: MTTTUAGWZBACAL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 166.8 nM (pChEMBL 6.78000020980835)
Descriptors: MW 324.34, ALogP 2.12, HBA 6, HBD 2, PSA 89.27, QED 0.55
Compound (SMILES): C=CC(=O)N1CCC[C@H](n2nc(C(=O)c3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1
InChIKey: SCSKESFIGNPXKD-SFHVURJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 489.58, ALogP 2.24, HBA 8, HBD 1, PSA 127.31, QED 0.42
Compound (SMILES): O=C1CCc2cc(NC(=O)c3sc(N4CCNCC4)nc3-c3cccc(F)c3)ccc2N1
InChIKey: RWSLPHBDZBEFLC-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3 in human WM266-4 cells incubated for 60 mins using BODIPY-aminoacetaldehyde as substrate in presence of ALDEFLUOR assay buffer by Hoechst 33342 staining based cell Insight fluorescent microscopic anlaysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 451.53, ALogP 3.5, HBA 6, HBD 3, PSA 86.36, QED 0.57
Compound (SMILES): Cc1ccnc(C)c1
InChIKey: JYYNAJVZFGKDEQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) by AlphaScreen assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 107.16, ALogP 1.7, HBA 1, HBD 0, PSA 12.89, QED 0.49
Compound (SMILES): Cc1ccncc1-c1cccc2c(-c3ccccc3)csc12
InChIKey: DKFMPQWYTOAJCQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 301.41, ALogP 5.94, HBA 2, HBD 0, PSA 12.89, QED 0.45
Compound (SMILES): CN1C(=S)N(c2ccccc2)C(=O)/C1=C\c1ccc(N(C)CCCO)cc1O
InChIKey: YFDZIYYMSKMRAQ-QGOAFFKASA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 397.5, ALogP 2.82, HBA 5, HBD 2, PSA 67.25, QED 0.58
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(Cl)cc1)c1ccnc(NC(=O)C2CCC(F)(F)C2)c1
InChIKey: HNRLJYOIIWONBJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 456.88, ALogP 5.42, HBA 4, HBD 2, PSA 83.98, QED 0.54
Compound (SMILES): Cc1ccccc1CO[C@H]1CCCN(Cc2ccc3c(cnn3C)c2)C1
InChIKey: LQPXVZLXNDSSPM-NRFANRHFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 349.48, ALogP 4.06, HBA 4, HBD 0, PSA 30.29, QED 0.7
Compound (SMILES): O=C(Nc1cnccc1-c1cc(F)ccc1F)c1ccnc(NC(=O)C2CC2)c1
InChIKey: ZAGLHDIYLNNWJL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GST tagged GSK-3alpha (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 394.38, ALogP 4.02, HBA 4, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): Cc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(C(=O)N4CCNCC4)cc3)nc12
InChIKey: BBSWOZYEQBJUFW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl-T315I mutant (unknown origin) assessed as inhibition constant
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.95, ALogP 4.15, HBA 7, HBD 3, PSA 103.27, QED 0.41
Compound (SMILES): C=CC(=O)N1CCCCCCCCn2cc(c3ccccc32)-c2ccnc(n2)Nc2cccc1c2
InChIKey: NBGDQYHRGGXOGN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR d746-750/T790M double mutant (unknown origin)
Measurement: IC50 = 7.03 nM (pChEMBL 8.149999618530273)
Descriptors: MW 465.6, ALogP 6.72, HBA 5, HBD 1, PSA 63.05, QED 0.32
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc3cn[nH]c3c2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: PGHQZTRVFGYJMD-ZXVJYWQYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 584.7, ALogP 4.2, HBA 7, HBD 3, PSA 94.75, QED 0.3
Compound (SMILES): Cn1ccc2ccc(-c3cc(Nc4cnccc4C(=O)NC4CCOCC4)cc4nccnc34)cc21
InChIKey: PNSFFJLFHRNWQC-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of human recombinant His-tagged PFKFB3 expressed in Escherichia coli using Fructose-6-phosphate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 478.56, ALogP 4.84, HBA 7, HBD 2, PSA 93.96, QED 0.38
Compound (SMILES): CC(C)(CC(=O)N1CCN(c2ccc(O)cn2)CC1)c1ccc(Cl)cc1
InChIKey: BEMNJXDVNVPNTB-UHFFFAOYSA-N
Target: NAD-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23368
Assay: Inhibition of His-tagged human recombinant full length ME2 using L-malate and beta-NAD+ as substrate preincubated with enzyme for 5 mins followed by beta-NAD+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 373.88, ALogP 3.46, HBA 4, HBD 1, PSA 56.67, QED 0.89
Compound (SMILES): O=C(N1CCN2CCC1CC2)n1nc(-n2cc(C(F)(F)F)cn2)c2c1CCC2
InChIKey: XEPVAKYJQNHUIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A expressed in HEK293 cells incubated for 1 hr by FLIPR assay
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 394.4, ALogP 2.32, HBA 6, HBD 0, PSA 59.19, QED 0.75
Compound (SMILES): O=C(N1CCN2CCC1CC2)n1nc(-n2cc(C(F)(F)F)cn2)c2c1[C@H]1C[C@H]1C2
InChIKey: BPVFCROOILGYEK-FZMZJTMJSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A expressed in HEK293 cells incubated for 1 hr by FLIPR assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 406.41, ALogP 2.5, HBA 6, HBD 0, PSA 59.19, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(/C(=N/O)c3ccccc3)CC2)cc1
InChIKey: NHBYSWSQAAJYDR-HTXNQAPBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 360.44, ALogP 1.29, HBA 5, HBD 2, PSA 99.23, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COC(=O)c3ccc4c(c3)C(=O)N(c3ccccc3)C4=O)nn2)cc1
InChIKey: MYAHNUIYYOOZEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 50.13 nM (pChEMBL 7.300000190734863)
Descriptors: MW 503.5, ALogP 2.07, HBA 9, HBD 1, PSA 154.55, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccc4c(ccn4C)c3)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: CYESCIXRHMVHNV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 512.62, ALogP 4.34, HBA 9, HBD 3, PSA 99.58, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2C(F)(F)F)CC1
InChIKey: DODADZMFXZGOMF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) expressed in Escherichia coli BL21-Rosetta cells using GarA and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 1 hr by ATP-competitive biochemical assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 447.89, ALogP 5.31, HBA 5, HBD 1, PSA 44.29, QED 0.59
Compound (SMILES): CC(N)CSc1ccccc1Br
InChIKey: XMESUEMHHXBQHT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by fluorescence spectrophotometry analysis
Measurement: IC50 = 64800 nM (pChEMBL 4.190000057220459)
Descriptors: MW 246.17, ALogP 2.89, HBA 2, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2Cl)cn1
InChIKey: TVARIYLSKVWCHN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 364.82, ALogP 1.92, HBA 7, HBD 2, PSA 115.79, QED 0.73
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Br)c(Nc3ccc4cc[nH]c4c3)n2)ccc1N1CCN(C)CC1
InChIKey: FTUBJFSTQHOKJF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 233.8 nM (pChEMBL 6.630000114440918)
Descriptors: MW 547.46, ALogP 5.08, HBA 7, HBD 4, PSA 101.21, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@]1(Cc2ccc(O)cc2)CC(=O)N2[C@H]1SC[C@H]2C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OCPUVTLIVXGFKZ-FDBCUYJZSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [I125I]AngII form AT2 receptor in rat liver membrane incubated for 1.5 hrs by gamma counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1074.23
Compound (SMILES): CC(C)(O)C12CC(C1)N(c1cc(-n3ncc4ccc([C@]5(C#N)CC56CC6)cc43)ncn1)C2
InChIKey: GGXPLAVPWWUICR-XTEKXTAFSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged LRRK2 in human SH-SY5Y cells assessed as reduction in pSer935 phosphorylation incubated for 90 mins by MSD assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 426.52, ALogP 3.5, HBA 7, HBD 1, PSA 90.86, QED 0.69
Compound (SMILES): Oc1cc(-c2ncc3c(N4CCCC5(CC(O)C5)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(F)c(F)ccc2c1
InChIKey: ILIDEQMFKUPQBJ-SGNOVDSTSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal His-tagged GDP-bound KRAS G12D mutant (1 to 169 residues) (unknown origin) assessed as inhibition of SOS mediated nucleotide exchange preincubated for 2 hrs followed by addition of SOS protein and unlabeled GTP measured after 30 mins by Alphascreen assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 623.65, ALogP 5.66, HBA 8, HBD 2, PSA 94.84, QED 0.28
Compound (SMILES): CCN1Cc2cc(F)ccc2OCC(C)(C)NC(=O)c2cnc3ccc1nn23
InChIKey: FHHIXXMZXSGLSU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK G1202R mutant (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 383.43, ALogP 2.8, HBA 6, HBD 1, PSA 71.76, QED 0.7
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(Oc2cnc(C3CC3)c(Cl)c2)cc1F
InChIKey: BJBQASWPUALPOY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 419.26, ALogP 3.89, HBA 5, HBD 1, PSA 85.36, QED 0.8
Compound (SMILES): NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4ccccc4)cc23)CC1
InChIKey: NIMMXUAPTUQCNC-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 415.49, ALogP 5.77, HBA 3, HBD 1, PSA 42.15, QED 0.46
Compound (SMILES): O=C(c1cccc(C(F)(F)F)n1)C1(N2CCN(Cc3ccccc3)CC2)CCOC2(CCCC2)C1
InChIKey: GCTOGNGLOSXOBN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor expressed in HEK293 cells membrane incubated for 120 mins by MicroBeta scintillation counter assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 487.57, ALogP 4.96, HBA 5, HBD 0, PSA 45.67, QED 0.56
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc(-n2cccc2)n(-c2ccccc2)n1)C(N)=O
InChIKey: RAKSRYSWJAGCST-QGZVFWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat brain membrane CB1 receptor assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 365.44, ALogP 2.29, HBA 5, HBD 2, PSA 94.94, QED 0.73
Compound (SMILES): COc1ccc([Se]CC(C)N)cc1
InChIKey: VXHHVGXCZBPIOY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by fluorescence spectrophotometry analysis
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 244.2
Compound (SMILES): Nc1ncncc1-c1ccnc2c1cnn2-c1c(F)cc(F)cc1F
InChIKey: QDVXFCABIBZQOF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 342.28, ALogP 2.88, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O)[C@@H](C)O
InChIKey: HZZIKEHDARTUPE-PUZYHYNUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as inhibition constant by fluorescence based assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1801.17
Compound (SMILES): CN(C[C@H]1C[C@@H]1CCNC(=O)c1cc2ccccc2[nH]1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: MLTDYDQBGQSVJK-PWIZWCRZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 443.55, ALogP 3.12, HBA 4, HBD 3, PSA 85.92, QED 0.41
Compound (SMILES): Nc1nc2c(ccn2CC(=O)Nc2ccncc2Cl)c(=O)[nH]1
InChIKey: MOOOFDHGGWGWDP-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 318.72, ALogP 0.99, HBA 6, HBD 3, PSA 118.69, QED 0.67
Compound (SMILES): CCOC(=O)N1C[C@@H]2C[C@H]1CN2c1nc(-c2cnc(N)c(OC(F)F)n2)cc(N2CCC(F)(F)C2)n1
InChIKey: OYNJYGXCFZHONL-RYUDHWBXSA-N
Target: Mitogen-activated protein kinase kinase kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O43283
Assay: Inhibition of recombinant N-terminal GST-tagged human LZK (9 to 114 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 512.47, ALogP 2.38, HBA 10, HBD 1, PSA 122.83, QED 0.58
Compound (SMILES): COc1ccc2nnc3c(C)nc(-c4cc(OCCC[18F])ccc4F)n3c2n1
InChIKey: AAJCENMHNPMXLK-LRFGSCOBSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 385.37, ALogP 3.53, HBA 7, HBD 0, PSA 74.43, QED 0.47
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCN(c3ccccc3)CC1)CCN2
InChIKey: USHJZTUJVFHKQH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human D3 receptor assessed as inhibition constant
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 340.86, ALogP 4.01, HBA 4, HBD 1, PSA 30.87, QED 0.85
Compound (SMILES): Cc1ccc(NCC[C@@H]2CCCN3CCCC[C@H]23)c2c(=O)c3ccccc3sc12
InChIKey: BENIBYVETVNODM-GHTZIAJQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 406.6, ALogP 5.79, HBA 4, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): O=C(Nc1ccc([C@@H]2C[C@H]2NCC2CC2)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: OIBXNKRQIHNPEZ-LOSJGSFVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 382.51, ALogP 5.46, HBA 2, HBD 2, PSA 41.13, QED 0.57