lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CN(c2c(O)cc3c(c2F)CNCCC3)S(=O)(=O)N1
InChIKey: URVJNIVVJSKQIG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 1906 nM (pChEMBL 5.71999979019165)
Descriptors: MW 315.33, ALogP -0.25, HBA 5, HBD 3, PSA 98.74, QED 0.66
Compound (SMILES): CCCn1ccc2c(Cc3ccc(C(F)(F)F)nc3)n(C)nc2c1=O
InChIKey: DFMAEDFGWWFEGP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 350.34, ALogP 3.15, HBA 5, HBD 0, PSA 52.71, QED 0.73
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCC(O)CC5)s4)cc3OC)nc2N1C1CCCC1
InChIKey: VRYLPWMUSYAJDF-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 578.74, ALogP 4.21, HBA 11, HBD 2, PSA 119.84, QED 0.4
Compound (SMILES): O=C1Nc2c(cccc2-c2ccc(C(F)(F)F)cc2)/C1=C/c1ccnc2ccccc12
InChIKey: DRDJOIWQNUAAQZ-STZFKDTASA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.4, ALogP 6.41, HBA 2, HBD 1, PSA 41.99, QED 0.38
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4nccc(Cl)c4F)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: VILOXSWJSVEEHP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 498.85, ALogP 4.62, HBA 7, HBD 0, PSA 86.03, QED 0.37
Compound (SMILES): O=C(c1cnc(N2CC(O)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: BTRLUKXMVZUURM-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 323.42, ALogP 0.97, HBA 6, HBD 1, PSA 65.9, QED 0.88
Compound (SMILES): O=c1oc2cc(O)ccc2c2ccc(OCC3CCCC3)cc12
InChIKey: RPZFOILADGEMGI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 310.35, ALogP 4.22, HBA 4, HBD 1, PSA 59.67, QED 0.58
Compound (SMILES): CC(C)n1ccc([S@@](N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIKey: MMPSDZURSJKDME-MHZLTWQESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity against NLRP3 in PMA-primed human THP-1 cells assessed as inhibition of gramicidin-induced IL-1beta release measured after 1 hr incubation by HTRF analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 387.51, ALogP 3.37, HBA 4, HBD 2, PSA 102.37, QED 0.84
Compound (SMILES): N#C/C(=C\c1ccccc1OCc1cccc(C(=O)O)c1)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: VTNDPSJPOVDSTP-HZHRSRAPSA-N
Target: Glutaryl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q92947
Assay: Binding affinity to recombinant wildtype human GCDH extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by ITC analysis
Measurement: Kd = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 465.51, ALogP 4.71, HBA 4, HBD 3, PSA 115.21, QED 0.24
Compound (SMILES): Cc1ccc2nc(-c3ccc(F)cc3)c(CC(=O)Nc3ccccc3C(F)(F)F)n2c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: JVLHXFMHDZEZLO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 427.4, ALogP 5.65, HBA 3, HBD 1, PSA 46.4, QED 0.43
Compound (SMILES): O=C(Nc1c(-c2ccc([N+](=O)[O-])cc2)ccc2c1CCC2)NS(=O)(=O)c1ccccc1
InChIKey: JLNPOHCSWJVRLF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 437.48, ALogP 4.26, HBA 5, HBD 2, PSA 118.41, QED 0.46
Compound (SMILES): N#Cc1cccc(CN2CCc3[nH]c(=O)n(Cc4ccc([N+](=O)[O-])cc4)c(=O)c3C2)c1
InChIKey: OKCJWWDYBUAJSH-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP using FITC-casein as substrate assessed as increase in proteolytic activity preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 417.43, ALogP 1.92, HBA 7, HBD 1, PSA 125.03, QED 0.5
Compound (SMILES): C[C@@H](c1ccncc1)N(C)C(=S)NC1COCC1(F)F
InChIKey: YDKLWLHRTVBGGI-FTNKSUMCSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 301.36, ALogP 1.98, HBA 3, HBD 1, PSA 37.39, QED 0.86
Compound (SMILES): COc1csc(C2CNCCO2)c1
InChIKey: GJHMIDXJMAYLLM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 23578 nM (pChEMBL 4.630000114440918)
Descriptors: MW 199.28, ALogP 1.42, HBA 4, HBD 1, PSA 30.49, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)n3cnc(-c4ccc(-c5ccccc5)cc4)n3)cc2)CC1
InChIKey: WVPQLGHGFVHJRM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human COLO 205 cells by Cell based AKR activity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.68, ALogP 4.82, HBA 8, HBD 0, PSA 97.63, QED 0.27
Compound (SMILES): CCn1c(-c2cc(N3CCN(CCOC)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H]1C[C@@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIKey: QSFSFTYWZYQCBR-LRHZSXNGSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to Avi-tagged Cyclophilin A (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 855.12, ALogP 5.63, HBA 13, HBD 2, PSA 143.39, QED 0.19
Compound (SMILES): O=C(CCCCCCn1c2cc3c(cc2c2[nH]c(=O)c4ccccc4c21)OCO3)NO
InChIKey: FIRLRBFVYREIOM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 421.45, ALogP 3.82, HBA 6, HBD 3, PSA 105.58, QED 0.24
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3ccccn3)cs2)c1
InChIKey: OMLBTVVHCSHNRO-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 405.46, ALogP 1.18, HBA 8, HBD 2, PSA 123.05, QED 0.63
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)N1CCN(CC(=O)c2cnc3ncccn23)CC1
InChIKey: XVWKOLLTXUVEJT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 494.37, ALogP 1.69, HBA 8, HBD 0, PSA 97.11, QED 0.48
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1cc(F)c(CO)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCC4)[nH]3)oc12
InChIKey: CRZJBGHMHHCRAQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 545.59, ALogP 7.03, HBA 6, HBD 2, PSA 93.28, QED 0.24
Compound (SMILES): N[C@H](CNC(=O)c1cc2c(Cl)ccc(Cl)c2[nH]1)C(=O)O
InChIKey: QUGRMDMKVCQLLE-MRVPVSSYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Agonist activity at GluN1/GluN2A (unknown origin) expressed in xenopus laevis oocytes by two-electrode voltage-clamp method
Measurement: EC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 316.14, ALogP 1.62, HBA 3, HBD 4, PSA 108.21, QED 0.69
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(I)cc12
InChIKey: BEIJGVHXPNYZGI-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 366.5 nM (pChEMBL 6.440000057220459)
Descriptors: MW 445.18, ALogP 5.44, HBA 1, HBD 3, PSA 56.92, QED 0.45
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(C)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCCC2
InChIKey: XKQXOCMFPFXECP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype N-terminal GST-tagged human EGFR kinase domain (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 580.71, ALogP 6.02, HBA 9, HBD 2, PSA 91.85, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1
InChIKey: BVNRBLHLDHRJHZ-XNTDXEJSSA-N
Target: Fas-activated serine/threonine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14296
Assay: Inhibition of full length human FASTK (355 to 444 residues) extracted from Escherichia coli BL21 (DE3) by Malachite Green dye based assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 411.53, ALogP 6.21, HBA 5, HBD 1, PSA 54.88, QED 0.31
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ncc2c1[C@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIKey: HMYSRDGGEYJQDT-OAHLLOKOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 467.76, ALogP 3.33, HBA 7, HBD 1, PSA 85.83, QED 0.6
Compound (SMILES): CNCCCN1CC(C(=O)Nc2ccc(-c3nc(-c4ccc(Cl)cc4)no3)cc2)CC1=O
InChIKey: RBPDUKCCNSXVDQ-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 453.93, ALogP 3.45, HBA 6, HBD 2, PSA 100.36, QED 0.51
Compound (SMILES): CCc1cnoc1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: SQFDIXAOBSTOPW-GFCCVEGCSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 321.31, ALogP 1.18, HBA 5, HBD 3, PSA 118.45, QED 0.74
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CC5CCC4C5)[nH]3)oc12
InChIKey: JAMSKYYZZOQDQM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 4872 nM (pChEMBL 5.309999942779541)
Descriptors: MW 581.69, ALogP 7.87, HBA 6, HBD 2, PSA 93.28, QED 0.21
Compound (SMILES): O=C(O)C[C@H](CN1CCCC(F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
InChIKey: HESPXVHRPQPAAJ-OEXUWWALSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alphaVbeta6 (unknown origin)
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 510.65, ALogP 4.27, HBA 6, HBD 2, PSA 77.93, QED 0.52
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(N3CCCC3=O)cc2)n1
InChIKey: HXWDZUASCXNLID-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged recombinant ARK1C1 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 371.46, ALogP 2.82, HBA 5, HBD 1, PSA 83.13, QED 0.46
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)c2)s1
InChIKey: SICVKDRDVGSFNX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 594.8, ALogP 5.57, HBA 8, HBD 2, PSA 126.93, QED 0.33
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cccn1CC
InChIKey: CYESXOYMHZUAMX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 346.48, ALogP 3.06, HBA 5, HBD 2, PSA 72.08, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(CCC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)CC2)cc1
InChIKey: SHANYXYPXNAALF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 626.71, ALogP 1.68, HBA 9, HBD 2, PSA 149.49, QED 0.38
Compound (SMILES): CC(C)=CCC/C(C)=C\CCn1cc(C2CC2(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: RHNKVWKRDCGNSU-DNFNZZLOSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using [14C] IPP and FPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 419.36, ALogP 2.9, HBA 5, HBD 4, PSA 145.77, QED 0.35
Compound (SMILES): COc1ccc(Oc2cc(C(N)=O)ccc2NC(=O)c2[nH]c(C)c(Cl)c2Cl)cc1
InChIKey: TYIVTLPMSQWKBM-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-alpha using supercoiled pNO1 plasmid as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.28, ALogP 4.78, HBA 4, HBD 3, PSA 106.44, QED 0.52
Compound (SMILES): COc1cc2nccc(Nc3ccc(CP(=O)(O)O)cc3)c2cn1
InChIKey: OVMARFSVGKYZKQ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 345.3, ALogP 3.06, HBA 5, HBD 3, PSA 104.57, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: NFIHVLQCZFRQQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 84.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 514.54, ALogP 1.78, HBA 7, HBD 2, PSA 143.01, QED 0.53
Compound (SMILES): O=c1c(NCCc2ccc(Cl)cc2Cl)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: JKENUWYYQOEEJA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 395.67, ALogP 4.64, HBA 4, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): O=C(N[C@H]1CCCN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: BXRNKOUDNOCTTG-HTAPYJJXSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 458.44, ALogP 2.35, HBA 4, HBD 2, PSA 91.4, QED 0.74
Compound (SMILES): CC[C@@H](Nc1nc2c(c(N[C@@H](CN3CCC[C@H](C)C3)c3cnn(C)c3)n1)C[C@](C)(c1cccc(F)c1)CC2)C1CCC(C(=O)O)CC1
InChIKey: FHCZLSZBGMDVAB-SZRXXXGBSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Activation of human NPR1 expressed in CHO-K1 cells assessed as increase in cGMP production measured after 30 mins by HTRF assay
Measurement: AC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 645.87, ALogP 6.76, HBA 8, HBD 3, PSA 108.2, QED 0.21
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(-c2c(-c3ccc(F)cc3)ncn2CC2CCNC2)o1
InChIKey: ZQXKOPJUMOPISV-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of Mg/ATP mix by scintillation counting analysis
Measurement: IC50 = 159.3 nM (pChEMBL 6.800000190734863)
Descriptors: MW 448.47, ALogP 4.95, HBA 5, HBD 2, PSA 72.09, QED 0.44
Compound (SMILES): Nc1nc2cc(-c3nn(Cc4ccc(C(F)(F)F)nc4)c4ncnc(N)c34)ccc2o1
InChIKey: WEVYLBFCKQQRBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.36, ALogP 3.26, HBA 9, HBD 2, PSA 134.56, QED 0.45
Compound (SMILES): CC[C@@](O)(c1cnc(C(F)(F)F)c(Cl)c1)c1c2cnn(C3CC3)c(=O)c2nn1C
InChIKey: WZIQWAAQDHQYHG-QGZVFWFLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.81, ALogP 3.18, HBA 7, HBD 1, PSA 85.83, QED 0.69
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CCCC(CNc5ncc6c(C)cc(=O)n(C7CCCC7)c6n5)C4)cc3)nc2c1
InChIKey: JXGUINYPHFVCIU-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length recombinant human CDK6/CyclinD3 co-expressed by baculovirus in Sf9 insect cells using histone H1 as substrate by ADP-glo kinase assay
Measurement: IC50 = 297.33 nM (pChEMBL 6.53000020980835)
Descriptors: MW 649.75, ALogP 5.1, HBA 10, HBD 2, PSA 144.33, QED 0.23
Compound (SMILES): CCN(CC)CCOc1cc2c(Nc3cc(OC)c(Cl)cc3Cl)ncnc2cc1OC
InChIKey: VBQOSCUKFXLXTK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 expressed in HEK-Blue hNOD1 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 465.38, ALogP 5.42, HBA 7, HBD 1, PSA 68.74, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc3nccc(N(CCCC(=O)O)c4cccc(F)c4)c3c2)cc1
InChIKey: JVFBDWNIWMRKNC-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) expressed in HEK293 cells using 14C-uric acid as substrate
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 430.48, ALogP 6.05, HBA 4, HBD 1, PSA 62.66, QED 0.37
Compound (SMILES): CS(=O)(=O)Nc1cc(Cl)cc(NC(=O)c2cc(-c3ccccn3)cs2)c1
InChIKey: BGWAWWSMAUFECF-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 407.9, ALogP 4.09, HBA 5, HBD 2, PSA 88.16, QED 0.67
Compound (SMILES): O=C(c1cnc(NC2COC2)s1)N1CCC2(CCOCC2)C1
InChIKey: GDOVNDKKMAETQA-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 323.42, ALogP 1.6, HBA 6, HBD 1, PSA 63.69, QED 0.92
Compound (SMILES): CCc1cc(Nc2cccc(OC)c2)nc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: HMCLHQPRRUMIAD-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 247.64 nM (pChEMBL 6.610000133514404)
Descriptors: MW 460.58, ALogP 5.11, HBA 7, HBD 2, PSA 82.62, QED 0.51
Compound (SMILES): CC(F)CN(CCCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: CQWHERMCSQBLSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA-IV-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 463.49, ALogP 3.02, HBA 6, HBD 0, PSA 117.9, QED 0.23
Compound (SMILES): O=C(N[C@H]1C[C@@H](c2ccccc2)C1)c1c(-c2ccc3ccccc3c2)nc2occn12
InChIKey: YUDOKQLLMSUACY-SZPZYZBQSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 407.47, ALogP 5.42, HBA 4, HBD 1, PSA 59.54, QED 0.43
Compound (SMILES): COc1cccc2c(N3CCC4(CC3)CC(NS(N)(=O)=O)C4)c(C#N)cnc12
InChIKey: QNOZJDPRQBBPIU-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 transfected in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs by luminescence based AMP-glo assay
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 401.49, ALogP 1.66, HBA 6, HBD 2, PSA 121.34, QED 0.8
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3ccc(F)c(-c4ccccc4F)c3)n(-c3ccncc3)c2C1
InChIKey: ADUDQDFGPPCSSS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 428.44, ALogP 4.91, HBA 4, HBD 0, PSA 51.02, QED 0.43
Compound (SMILES): O=C(c1cnc(N2CC[C@H](O)C2)s1)N1CCCC1c1ccccc1
InChIKey: NRWWTEGDHYJOLV-MLCCFXAWSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 343.45, ALogP 2.69, HBA 5, HBD 1, PSA 56.67, QED 0.93
Compound (SMILES): O=C(Nc1ccc(CCc2nc3cc(C(F)(F)F)ccc3[nH]2)cc1)c1ccccc1Cl
InChIKey: RRSBCDBFDMYKKN-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-beta induced PGE2 release preincubated for 15 mins followed by PGH2 addition and measured after 15 min by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.86, ALogP 6.27, HBA 2, HBD 2, PSA 57.78, QED 0.38
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3cccc(F)c3)cc2)c2c(N)noc2n1
InChIKey: NVAUPFIOIPSMRA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 377.38, ALogP 4.56, HBA 5, HBD 3, PSA 106.07, QED 0.49
Compound (SMILES): CNc1cc(N2C[C@H](O)C[C@@H]2CNC2CC(c3cccc(-c4ccccc4)c3)C2)ncn1
InChIKey: KCTCLWSAGNCZRM-SNDHGLFQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Antagonist activity at human MC5 receptor expressed in HEK293 cells assessed as inhibition of ACTH-induced cAMP accumulation measured after 70 mins incubation by fluorescence analysis
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.57, ALogP 3.66, HBA 6, HBD 3, PSA 73.31, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3cccc(NC(=O)c4ccccc4CN4Cc5ccccc5C4=O)c3)ccn2)c1
InChIKey: UUGZSDNEBRMKAO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Time-dependent irreversible inhibition of N-terminal GST-tagged wildtype human EGFR cytoplasmic domain (669 to 1210 residues) extracted from Sf21 insect cells assessed as apparent inactivation constant (Ki) incubated for 240 mins in presence of ATP by fluorescence based analysis
Measurement: Ki = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 721.84, ALogP 8.15, HBA 8, HBD 4, PSA 141.34, QED 0.07
Compound (SMILES): Cc1c(-c2ccnc(Nc3ccc4c(c3)N(C3CCC3)[C@H](C)C(=O)N4C)n2)c(C2CC2)nn1C
InChIKey: OQCRLXAATZNHAW-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.58, ALogP 4.53, HBA 7, HBD 1, PSA 79.18, QED 0.61
Compound (SMILES): CC(C)c1ccccc1-c1nc(N2CCOCC2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)c2occc2n1
InChIKey: GINUZTIDBRKXHH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 218.4 nM (pChEMBL 6.659999847412109)
Descriptors: MW 575.64, ALogP 8.05, HBA 7, HBD 0, PSA 69.21, QED 0.2
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: LSUIVCYGEPLQJQ-RBGFHWGBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human A1AR extracted from CHO cell membrane assessed as inhibition constant incubated for 60 mins by beta scintillation counter analysis
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 409.51, ALogP 2.59, HBA 8, HBD 3, PSA 110.08, QED 0.45
Compound (SMILES): CCN(CC)CCNc1cc[nH]c(=O)c1-c1nc2ccccc2[nH]1
InChIKey: CQZFHJAQCMDNBJ-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKalpha (unknown origin)
Measurement: IC50 = 55690 nM (pChEMBL 4.25)
Descriptors: MW 325.42, ALogP 2.67, HBA 4, HBD 3, PSA 76.81, QED 0.62
Compound (SMILES): O=C(O)c1cc(F)c2nc(CN3CCN(c4cccc(OCc5ccc(CC(F)F)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: BUTNVTDNQYEHLA-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.086 nM (pChEMBL 10.069999694824219)
Descriptors: MW 613.61, ALogP 4.91, HBA 8, HBD 1, PSA 92.95, QED 0.24
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3ccccc3Br)cc2)c2ccc3ccccc3c2N1
InChIKey: OHZYCMHZZUSXFC-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 536.41, ALogP 5.41, HBA 4, HBD 2, PSA 95.58, QED 0.34
Compound (SMILES): CC(=O)N(CC1CCN(c2ncc(C(=O)NO)cn2)CC1)C1(C(=O)NCc2ccccc2)CCNC1
InChIKey: LCXZYDBWNQAEIX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His/FLAG-tagged recombinant full-length human HDAC1 (1 to 482 residues) extracted from baculovirus infected Sf9 insect cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 495.58, ALogP 0.71, HBA 8, HBD 4, PSA 139.79, QED 0.31
Compound (SMILES): C[C@@H]1CN(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)[C@@H](c2ccc3scnc3c2)CN1C(=O)C1(C(F)(F)F)CC1
InChIKey: FGDMZNJDSXRUAM-JLTOFOAXSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 572.61, ALogP 4.23, HBA 7, HBD 2, PSA 121.52, QED 0.45
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(F)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCC(=O)N2
InChIKey: GFSSNWKIMMHRSL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype N-terminal GST-tagged human EGFR kinase domain (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 774.4 nM (pChEMBL 6.110000133514404)
Descriptors: MW 599.65, ALogP 4.86, HBA 10, HBD 3, PSA 120.95, QED 0.34
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5ccc(Cl)c(Cl)c5)ncc34)cc2)CC1
InChIKey: IIUIVYVNTLVNQJ-RQNOJGIXSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 565.55, ALogP 6.37, HBA 7, HBD 2, PSA 69.45, QED 0.28
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)n(C(=S)Nc2c(F)cccc2F)n1
InChIKey: UPNMPXFYMWBVBA-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CK1alpha incubated for 30 mins in presence of ATP by ADP-GLO reagent based multimode microplate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 425.45, ALogP 1.77, HBA 8, HBD 4, PSA 140.95, QED 0.46
Compound (SMILES): O=C(NC1CC1)c1cncc(-c2ccc(C(=O)N[C@@H](CO)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIKey: PNTJLHKKHNUGRG-QFIPXVFZSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 546.93, ALogP 4.04, HBA 5, HBD 4, PSA 120.42, QED 0.34
Compound (SMILES): CC1=CC(=O)[C@@](C)(O)C(=O)/C1=C\Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: WLGGPSZQVOCVMC-SARUNTBLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.38, ALogP 3.53, HBA 7, HBD 2, PSA 118.77, QED 0.34
Compound (SMILES): CCc1ccc2c(c1)CC(C)CN2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: DKHNKKSERFGUCZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 459.61, ALogP 3.93, HBA 5, HBD 1, PSA 76.07, QED 0.68
Compound (SMILES): O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1c[nH]c2ccc(-c3cn(CCO)nn3)cc12
InChIKey: QIBGTIBCQZWCQF-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.38, ALogP 3.38, HBA 7, HBD 4, PSA 126.32, QED 0.38
Compound (SMILES): CCNNC(=O)c1ccc(Cn2c3cc4c(cc3c3[nH]c(=O)c5ccccc5c32)OCO4)cc1
InChIKey: IJXNTUULSWVSOA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 454.49, ALogP 3.67, HBA 6, HBD 3, PSA 97.38, QED 0.35
Compound (SMILES): O=S1(c2ccc(Br)cc2)=N[Se]c2cc(Br)ccc21
InChIKey: RTIZZOFQDRPAJD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone pan-PPAR green from recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells by TR-FRET assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 452.03
Compound (SMILES): CCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=S)CCCC(=O)O)NC(=O)OCc1ccccc1
InChIKey: JHRSFMUXWKVHJM-GOTSBHOMSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) using Ac-LGKglu-AMC as substrate
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 621.8, ALogP 2.29, HBA 7, HBD 8, PSA 207.76, QED 0.04
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1Cl
InChIKey: HCGYCNIPLCJESJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 538.06, ALogP 5.22, HBA 8, HBD 0, PSA 72.2, QED 0.29
Compound (SMILES): c1nc(Nc2ccc3scnc3c2)c2ccc(-c3ccc(N4CCOCC4)cc3)cc2n1
InChIKey: JQIRUZQOQQQAKQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 439.54, ALogP 5.49, HBA 7, HBD 1, PSA 63.17, QED 0.4
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5c(c4)OCO5)cc3)sc3c2CCOC3)cc1
InChIKey: MIWBMLKVBRENGX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 877.3 nM (pChEMBL 6.059999942779541)
Descriptors: MW 527.6, ALogP 5.44, HBA 6, HBD 2, PSA 94.09, QED 0.33
Compound (SMILES): CN(c1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)c1)S(C)(=O)=O
InChIKey: UDGNHBROPBDRBF-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.55, ALogP 3.14, HBA 5, HBD 2, PSA 112.65, QED 0.56
Compound (SMILES): CCc1ccc2c(c1)CCC(CC)N2S(=O)(=O)c1ccc(C(CO)N2CCOCC2)c(CO)c1
InChIKey: MAYFSYQZKQIARR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 3122 nM (pChEMBL 5.510000228881836)
Descriptors: MW 488.65, ALogP 3.03, HBA 6, HBD 2, PSA 90.31, QED 0.59
Compound (SMILES): CC1(N)CCN(c2ccc(Nc3ncc(-c4cnco4)c(-c4cc5ccc(CO)cc5o4)n3)cc2)CC1
InChIKey: MLTGKRZKMGLHNA-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee-1 (unknown origin) using Poly-Lys Tyr as substrate incubated for 60 mins in presence of ATP by ADP-Glo Kinase assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 496.57, ALogP 5.1, HBA 9, HBD 3, PSA 126.47, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(Nc3ccc4[nH]cc(C(N)=O)c4c3)c2)cc1
InChIKey: AQJQENVWYIPNLU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.44, ALogP 4.57, HBA 3, HBD 4, PSA 100.01, QED 0.41
Compound (SMILES): CC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(CN4CC5(C4)CN(C(=O)C4CC4)C5)nc3c2)CC1
InChIKey: KPAFAPZPPSUWQI-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 132.4 nM (pChEMBL 6.880000114440918)
Descriptors: MW 497.57, ALogP 1.75, HBA 6, HBD 1, PSA 98.84, QED 0.65
Compound (SMILES): O=C(CCCCCCC(=O)N1CCc2c(n(CC3CC3)c3ccccc23)C1)NO
InChIKey: HSRDNJPVMJENDQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 397.52, ALogP 3.78, HBA 4, HBD 2, PSA 74.57, QED 0.38
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(OC(F)F)n3)cs2)c1
InChIKey: AJBVLGQRLSDFQC-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 471.47, ALogP 1.78, HBA 9, HBD 2, PSA 132.28, QED 0.51
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: POERGDGPHIWSKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity human CA IX assessed as inhibition constant
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 321.36, ALogP 1.99, HBA 4, HBD 3, PSA 110.52, QED 0.8
Compound (SMILES): O=C(NCc1cccc(OC(F)(F)F)c1)Nc1ccc2c(c1)CN1CCc3cc4c(cc3C1C2)OCO4
InChIKey: ACZPTUCAIOQZRL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of male C57BL/6J mouse brain sEH assessed as quantity of 14,15-DHET level measured after 15 mins incubation by HPLC-MS analysis
Measurement: IC50 = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 511.5, ALogP 5.29, HBA 5, HBD 2, PSA 72.06, QED 0.5
Compound (SMILES): CCN(Cc1ccc(Br)cc1)c1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIKey: HXDCXWTZMJLAJT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 426.23, ALogP 5.6, HBA 3, HBD 0, PSA 33.45, QED 0.51
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCO)cc1
InChIKey: RGYUTSKAIHEQSD-QXUSSCGESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 785.06, ALogP 2.26, HBA 8, HBD 7, PSA 181.39, QED 0.08
Compound (SMILES): COc1cn(Cc2ccc(F)c(-c3ccncc3)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: LCCMIFAQAMBBLQ-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 522.37, ALogP 5.66, HBA 7, HBD 0, PSA 74.83, QED 0.29
Compound (SMILES): COc1cc(-c2cc(-c3cnn(C4COC4)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: NEFAICXZTDZOJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of human SIK1 (02 to 131) assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 473.46, ALogP 3.33, HBA 7, HBD 1, PSA 95.5, QED 0.61
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cnn(C3CC3)c2)c1
InChIKey: IVASDCDNDJPYPH-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 papain-like protease extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant by SPR analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 512.66, ALogP 5.03, HBA 7, HBD 1, PSA 77.21, QED 0.32
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N)c45)cc3F)cc2C(F)(F)F)CC1
InChIKey: UXWIAFFFEBNLSQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX7
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human NEK7 extracted from baculovirus infected in Sf9 cells preincubated for 20 mins followed by [32P]-ATP addition and measured after 2 hrs
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 582.61, ALogP 5.56, HBA 7, HBD 3, PSA 104.34, QED 0.26
Compound (SMILES): COc1cc(-c2ccc3cc(OCCCCCCC(=O)NO)ccc3n2)cc(OC)c1OC
InChIKey: SIOPLBTXYBHEDL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 extracted from human A549 nucleus incubated for 1 hr by fluorometric assay
Measurement: IC50 = 69.85 nM (pChEMBL 7.159999847412109)
Descriptors: MW 454.52, ALogP 4.76, HBA 7, HBD 2, PSA 99.14, QED 0.23
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey: CHTCPNPBIUDKAB-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 598.62, ALogP 4.27, HBA 11, HBD 1, PSA 158.91, QED 0.13
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C(C)C)c2)cc(-c2ccn(C)n2)c1
InChIKey: XFAMOJJDVXPZSE-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 514.67, ALogP 5.27, HBA 7, HBD 1, PSA 77.21, QED 0.31