lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC[C@H](OCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO)c1cnc2ccccc2c1
InChIKey: AIERQLGQUMNODM-HKBQPEDESA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC assessed as inhibition constant incubated for 30 mins by microplate reader analysis
Measurement: Ki = 91.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 564.64, ALogP 3.29, HBA 7, HBD 3, PSA 113.02, QED 0.16
Compound (SMILES): CC(C)n1cc(-n2nc(C(=O)Nc3cccc(C(N)=O)c3)c3c2C(=O)N(Cc2ccccc2)CC3)cn1
InChIKey: KEFYDKWDECUCHE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 243.7 nM (pChEMBL 6.610000133514404)
Descriptors: MW 497.56, ALogP 3.2, HBA 7, HBD 2, PSA 128.14, QED 0.41
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC(=O)NCCC(=O)NO)CC4)cc3)n2)cc1
InChIKey: CHJAIDGYVMSMOW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 568.66, ALogP 1.39, HBA 10, HBD 5, PSA 168.89, QED 0.17
Compound (SMILES): CC(C)(O)CS(=O)(=O)NC(=O)Nc1c(-c2ccc([N+](=O)[O-])cc2)ccc2c1CCC2
InChIKey: HTXLCUITSMGTOP-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.49, ALogP 2.97, HBA 6, HBD 3, PSA 138.64, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1OC(F)(F)F)c1ccc(-c2cccc3ccccc23)o1
InChIKey: QJAOQBMIMITVEP-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.35, ALogP 6.25, HBA 3, HBD 1, PSA 51.47, QED 0.44
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(-c5ccn(C)n5)c(C)cn4n3)n2)C[C@@H]1F
InChIKey: BMCNNNDVVXRTAU-LSDHHAIUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 425.47, ALogP 2.26, HBA 10, HBD 1, PSA 90.33, QED 0.52
Compound (SMILES): C=C(C)c1nc(NC(C)C)nc(N[C@H](C)C(F)(F)F)n1
InChIKey: FVBHAHIBRQMHOM-MRVPVSSYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 289.31, ALogP 3.09, HBA 5, HBD 2, PSA 62.73, QED 0.87
Compound (SMILES): CNC(=S)N/N=C/c1ccc(-c2nc3c(oc4ccccc43)c(=O)[nH]2)cc1
InChIKey: VMSSHPIRUVSEPW-UFFVCSGVSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 377.43, ALogP 2.76, HBA 5, HBD 3, PSA 95.31, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1C#Cn1cnc2c(NC3CC3)ncnc21
InChIKey: HZOWNEWVLXAOLP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC1 (unknown origin)
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 477.45, ALogP 4.23, HBA 7, HBD 2, PSA 97.62, QED 0.43
Compound (SMILES): Cc1cc(C#N)ncc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: GEDFJNFLOTXGCS-QWHCGFSZSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 379.4, ALogP 2.61, HBA 7, HBD 1, PSA 99.73, QED 0.75
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1nccn1C
InChIKey: FSUULRNAQPQNLZ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.44, ALogP 1.97, HBA 6, HBD 2, PSA 84.97, QED 0.72
Compound (SMILES): O=C(OCc1cnccn1)c1cc2c3ccccc3n(Cc3cc(F)c(F)c(F)c3)c2cn1
InChIKey: YEGHCBUOPPEEFG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.4, ALogP 4.8, HBA 6, HBD 0, PSA 69.9, QED 0.29
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCOC(C)=O
InChIKey: HFVYJMRTKMITKE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 85.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 420.51, ALogP 4.3, HBA 6, HBD 1, PSA 69.68, QED 0.39
Compound (SMILES): CC(=O)NCSC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NC(C)=O)CSCc2cccc(c2)CSC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: IKLPBVCMVHWKFD-XRVSCMFOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to his-tagged JAK2 (826 to 1132 residues) (unknown origin) assessed as dissociation constant incubated for 30 mins by MST analysis
Measurement: Kd = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 1518.82
Compound (SMILES): Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)nc1
InChIKey: UYLYCVMGTFRWTB-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 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 318.34, ALogP 2.82, HBA 4, HBD 2, PSA 88.32, QED 0.68
Compound (SMILES): CN1C(=O)C(NC(=S)SCC(=O)NC(=O)Nc2ccc(C(F)(F)F)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: UVJANHPTGFJYDN-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 585.63, ALogP 4.8, HBA 6, HBD 3, PSA 102.9, QED 0.37
Compound (SMILES): CN1CCc2cc(NC(=O)Nc3c[nH]c4ccc(F)cc34)ccc21
InChIKey: URADKXLDUWPEIR-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 = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 324.36, ALogP 3.94, HBA 2, HBD 3, PSA 60.16, QED 0.67
Compound (SMILES): COc1ccc(-c2ccc(Cc3sc4c(c3C(=O)NCc3ccc(C(=O)O)c(OC)c3)CCOC4)cc2)cc1
InChIKey: GZFZFZNUHGJWFU-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 = 846.15 nM (pChEMBL 6.070000171661377)
Descriptors: MW 543.64, ALogP 5.72, HBA 6, HBD 2, PSA 94.09, QED 0.28
Compound (SMILES): Cl.NCCCCn1c(CCc2c[nH]c3ccccc23)nnc1SCc1cccc(F)c1
InChIKey: SIHLXAYWBUUENC-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST-2A assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.56, ALogP 4.71, HBA 5, HBD 2, PSA 72.52, QED 0.29
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)s2)c(C#N)c(=O)n1CC1CC1)c1cccc(Cl)c1
InChIKey: CFQIBZSQUOVDGR-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Displacement of [3H]cGMP from PDE1C2 (147 to 531 residues)(unknown origin) incubated for 15 mins by scintillation counter analysis
Measurement: IC50 = 1029 nM (pChEMBL 5.989999771118164)
Descriptors: MW 462.43, ALogP 6.41, HBA 6, HBD 0, PSA 58.68, QED 0.31
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C\CN(C)C
InChIKey: WVUNYSQLFKLYNI-WAYWQWQTSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) extracted from insect cells by TR-FRET analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): Nc1ccc(CN(Cc2nnn(C3CCCC3)n2)C(=O)NCC(=O)N2CCCC2c2ccccc2Br)cc1
InChIKey: SPJFGPQILHVQKM-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human full length N-terminal CypA (1 to 165 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 581.52, ALogP 4.21, HBA 7, HBD 2, PSA 122.27, QED 0.38
Compound (SMILES): O=C(CN1C(=O)c2cccnc2C1=O)Nc1ccc(Cl)c(F)c1
InChIKey: GBSRHIUGQVMJAS-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS using ATP,GTP and dsDNA as substrate incubated for 3 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.71, ALogP 2.11, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): O=[N+]([O-])c1ccc(CNC(=S)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1
InChIKey: NCUIGYWBKSQREA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 471.5, ALogP 5.54, HBA 7, HBD 2, PSA 119.26, QED 0.19
Compound (SMILES): C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCCOc2ccnc(C(C)C)c2-3)C[C@H]1C
InChIKey: QGSWBXKWTMWUHE-MOPGFXCFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12C mutant (unknown origin) assessed as human SOS catalyzed nucleotide exchange measured after 60 mins by TR-FRET based guanine nucleotide exchange assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 602.64, ALogP 4.63, HBA 9, HBD 0, PSA 102.68, QED 0.31
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)cnc2c1[C@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIKey: AYPNKXCMMPXJPL-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 467.76, ALogP 3.33, HBA 7, HBD 1, PSA 85.83, QED 0.6
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4ccccc4)n3)ccc2N(C)C(=O)C1C
InChIKey: KWZYVXCTSOTEMY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin)
Measurement: IC50 = 193.5 nM (pChEMBL 6.710000038146973)
Descriptors: MW 387.49, ALogP 4.47, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): CN(C)C(=O)CNc1ccc(-c2cc(-c3cccc(C(N)=O)n3)no2)c(O[C@H]2CC[C@@H](O)CC2)n1
InChIKey: KJNJGYWAWDCPPX-GASCZTMLSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.53, ALogP 2.08, HBA 9, HBD 3, PSA 156.7, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(S3(=O)=N[Se]c4cc(OS(=O)(=O)c5ccc(C)cc5)ccc43)cc2)cc1
InChIKey: UPCIMBLHLKPIKO-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 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 634.62
Compound (SMILES): Nc1nccc(-c2c[nH]c3ccc(-c4cccc(F)c4)cc23)n1
InChIKey: BFCBPYHJLUMVRB-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 304.33, ALogP 4.01, HBA 3, HBD 2, PSA 67.59, QED 0.59
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)Nc2ccc3c(c2)NC(=O)CC3)[C@@H](O)[C@H]1O
InChIKey: KRVKCGGQOYPZIY-QCUYGVNKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 8His and SUMO tagged SARS-CoV-2 nsp14 N7-methyltransferase activity extracted from Escherichia coli using S-Adenosyl-L-methionine as substrate incubated for 30 mins by mass spectrometry
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 425.41, ALogP -0.45, HBA 10, HBD 5, PSA 177.51, QED 0.37
Compound (SMILES): CC(C)n1cc(-n2nc(C(=O)Nc3cccc(-c4ncon4)c3)c3c2C(=O)N(Cc2ccccc2)CC3)cn1
InChIKey: DILMDMQBCLKHMA-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 562.1 nM (pChEMBL 6.25)
Descriptors: MW 522.57, ALogP 4.15, HBA 9, HBD 1, PSA 123.97, QED 0.34
Compound (SMILES): O=C(c1ccccc1)C(O)(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: OZXULJVVLQDFOG-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of TRAP1 (unknown origin) assessed as inhibition of 8-[methyl-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.1(5,9).0(2,17).0(4,15).0(23,27.)0(13,28)]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]octyl-triphenyl-phosphonium binding incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 515.61, ALogP 6.53, HBA 2, HBD 1, PSA 37.3, QED 0.17
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4n([C@@H]5CC[C@H](C)C5)c(C)cn4n3)n2)CC1
InChIKey: YANSEIYMYYCSEL-DOTOQJQBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 409.54, ALogP 3.95, HBA 8, HBD 1, PSA 72.51, QED 0.69
Compound (SMILES): CC(NC(=O)c1cn(-c2c(F)cc(F)cc2F)c2nc(N3C[C@@H](O)[C@@H](O)C3)c(F)cc2c1=O)C(F)(F)C(F)(F)F
InChIKey: VTFWALACVWFKNO-XNYIALJZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulator activity at human M2 receptor co-expressing mouse GIRK1 and rat GIRK4 subunits in CHO-DUKX cells assessed as changes in acetylcholine-induced membrane potential hyperpolarization by FLIPR analysis
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 584.4, ALogP 2.8, HBA 7, HBD 3, PSA 107.69, QED 0.4
Compound (SMILES): O=C(O)c1ccc(-c2ccc(/C=C3\C(=O)c4cccc(F)c4C3=O)cc2)c(Cl)c1
InChIKey: BPGFRHVTJUAFOH-LICLKQGHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) using pNPP as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 15 mins by absorbance based microplate reader analysis
Measurement: IC50 = 12110 nM (pChEMBL 4.920000076293945)
Descriptors: MW 406.8, ALogP 5.31, HBA 3, HBD 1, PSA 71.44, QED 0.47
Compound (SMILES): C[C@@]1(C(=O)O)CCCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: VQUPSXMYQJNGSA-XDEPNVEDSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from Nav1.7 VSD4 (unknown origin)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 455.57, ALogP 5.38, HBA 3, HBD 1, PSA 66.84, QED 0.63
Compound (SMILES): CC1(C)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(CNC(=O)NCC6CCOCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: CGGUEOWMYGOTNY-LJZCQZRNSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 729.01, ALogP 5.52, HBA 8, HBD 5, PSA 146.58, QED 0.23
Compound (SMILES): COc1cn(Cc2cn(-c3cn[nH]c3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: CSNZOWGOZBJIHD-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 484.31, ALogP 2.76, HBA 10, HBD 1, PSA 121.33, QED 0.39
Compound (SMILES): [2H]C([2H])([2H])c1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2scnc12
InChIKey: XMVNOTHWKZJNMN-FIBGUPNXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase incubated for 40 mins in presence of poly(rA) template/oligo(dT)16 primer by Pico-Green dye based analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 549.68, ALogP 4.09, HBA 10, HBD 2, PSA 147.12, QED 0.35
Compound (SMILES): O=C1CCC(c2cccnc2)C(=O)N1
InChIKey: JWTPSYFWQBVSHR-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 190.2, ALogP 0.6, HBA 3, HBD 1, PSA 59.06, QED 0.66
Compound (SMILES): NCCc1c[nH]c2cc(F)cc(O)c12
InChIKey: PDOBPTHIQPAZKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor (unknown origin) stably transfected in HEK293 cells assessed as increase in calcium flux measured after 50 mins by Fluo-4 DirectTM dye based FLIPR assay
Measurement: EC50 = 6.36 nM (pChEMBL 8.199999809265137)
Descriptors: MW 194.21, ALogP 1.51, HBA 2, HBD 3, PSA 62.04, QED 0.68
Compound (SMILES): Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3SC(c3cccc(O)c3)C2)c(=O)o1
InChIKey: DHTNFOSFVFVYIG-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R stably expressed in 1321N1 cells assessed as UTP-induced Ca2+ accumulation preincubated with compound for 30 mins followed by UTP addition by ELISA method
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 447.43, ALogP 5.74, HBA 6, HBD 2, PSA 83.03, QED 0.52
Compound (SMILES): COc1ccc(C(CCN(C)C)Oc2cccc3c2OCO3)cc1OC.O=C(O)C(=O)O
InChIKey: OVAFQBVCPHKDAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 244.6 nM (pChEMBL 6.610000133514404)
Descriptors: MW 359.42, ALogP 3.5, HBA 6, HBD 0, PSA 49.39, QED 0.72
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H]2CC(=O)N([C@H]3C[C@@H](CCc4ccc5cccnc5n4)C3)C2=O)c(C)c1
InChIKey: XQAQQYFTSRYGCU-PMOQBDJRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin-mediated human SK-MEL-2 cell adhesion to fibronectin incubated with cells for 4 hrs followed by incubation with fibronectin in humidified chamber for 1 hr followed by incubation for overnight at 37 degC by MTT assay
Measurement: IC50 = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 506.63, ALogP 3.37, HBA 6, HBD 1, PSA 109.33, QED 0.49
Compound (SMILES): CNC(=O)Oc1cc(C(C)C)ccc1C
InChIKey: IGOIEFUCTIBKFZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 207.27, ALogP 2.84, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): Nc1nc2c(-c3ccc(S(=O)(=O)C4CCNCC4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIKey: PEPCYXNCKQVSDS-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of Metallo-beta-lactamase NDM-1 (unknown origin)
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 520.62, ALogP 0.9, HBA 11, HBD 4, PSA 199.7, QED 0.29
Compound (SMILES): C=C(C)C(=O)Nc1cc(C(F)(F)F)cc2c(=O)nc(N3CCC4(CC3)OC[C@H](C)O4)sc12
InChIKey: AVVZYGXXWCWXJJ-LBPRGKRZSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Covalent inhibition of recombinant Mycobacterium tuberculosis DprE1 extracted from Escherichia coli BL21(DE3) using FPR/GGPR as substrate incubated for 60 mins by resazurin dye based fluorescence plate reader analysis
Measurement: IC50 = 33940 nM (pChEMBL 4.46999979019165)
Descriptors: MW 469.49, ALogP 3.92, HBA 7, HBD 1, PSA 80.76, QED 0.69
Compound (SMILES): COC[C@@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: PYJLURCNIRYCOE-RQJHMYQMSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human Arg1 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 219.05
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCNC(=O)c6ccnc(F)c6)CC5)C4)ccc23)c1
InChIKey: WNTDVWXCEGUFRZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 717.31, ALogP 6.02, HBA 7, HBD 3, PSA 114.51, QED 0.14
Compound (SMILES): Cn1ncc2c(Nc3ncc(C(=O)Nc4cccc(O)c4)s3)nc(NCCO)nc21
InChIKey: VMOGDCHFQJSKDF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 426.46, ALogP 1.93, HBA 11, HBD 5, PSA 150.11, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(Nc2c(C)cccc2NC(=O)/C=C/CN(C)C)nc1
InChIKey: INPWUJPZTCUBHA-JXMROGBWSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 15 mins in presence of ATP
Measurement: IC50 = 862.6 nM (pChEMBL 6.059999942779541)
Descriptors: MW 724.83, ALogP 6.31, HBA 8, HBD 3, PSA 105.73, QED 0.13
Compound (SMILES): O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4cccc(F)c4)n3)ccc2N1
InChIKey: VVYYPFCDGZVBKV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 417.37, ALogP 4.48, HBA 5, HBD 3, PSA 78.94, QED 0.53
Compound (SMILES): CCN(CC)c1ccc2nc3c(cc(NCc4ccc(NC(=O)C[C@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)cc4)c4ccccc43)[s+]c2c1.[Cl-]
InChIKey: GFGMIIQBJAMCNA-XVYLPRMCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 822.48, ALogP 11.48, HBA 9, HBD 2, PSA 100.33, QED 0.08
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCc5ccccc5C4)cc3OC)n2)c2ccccc21
InChIKey: INLMHUXICMDXEP-BMSJAHLVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.63, ALogP 6.07, HBA 7, HBD 2, PSA 84.31, QED 0.25
Compound (SMILES): CCc1c(N2CCN(C(=O)c3cccc4[nH]ccc34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: WKPNZPFJCNXGBA-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 688.71, ALogP 4.67, HBA 9, HBD 2, PSA 129.86, QED 0.25
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN4CCN(C(=O)CN5CCCCC5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: LOPHBOOMIBYARW-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 536.72, ALogP 5.25, HBA 5, HBD 2, PSA 67.5, QED 0.32
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(C(=O)O)cc2)SC1=S
InChIKey: IAJZJHABLIYZOZ-TWGQIWQCSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant human ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 279.34, ALogP 2.22, HBA 4, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(Cn2c3ccccc3c3cc(C(=O)NCc4cccnc4)ncc32)cc1
InChIKey: FLBMDTGNAMCBDP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.57, ALogP 5.86, HBA 4, HBD 1, PSA 59.81, QED 0.37
Compound (SMILES): O=C(Nc1nnc(Sc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)s1)Nc1ccccc1Br
InChIKey: UJHMTFPOOWSJDX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3-ITD mutant expressed in baculovirus-infected Sf9 cells using AGLT (poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide) as substrate in presence of ATP and [gamma-33P]ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 601.51, ALogP 7.97, HBA 8, HBD 2, PSA 105.83, QED 0.15
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN4CCN(C(=O)[C@@H](C)c5ccccc5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: PYPOYTGFPUNGBX-SANMLTNESA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 543.72, ALogP 6.57, HBA 4, HBD 2, PSA 64.26, QED 0.23
Compound (SMILES): CCc1cc(C2=CCN(S(C)(=O)=O)CC2)ccc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: XETUYEBCFQYIMF-VQTJNVASSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 526.64, ALogP 3.64, HBA 7, HBD 1, PSA 100.43, QED 0.5
Compound (SMILES): Cc1ccc(O)c(C)c1C1C(N)=C(C(N)=O)C2C=C(C(C)C)C=NN21
InChIKey: SXIZOUYXLOIGQM-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 340.43, ALogP 2.01, HBA 5, HBD 3, PSA 104.94, QED 0.78
Compound (SMILES): CSc1ncccc1C(=O)Nc1nc(-c2cccc(Nc3ccc(C#N)cc3)c2)cs1
InChIKey: BPGHLYIECPPFTL-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09601
Assay: Inhibition of HO-1 (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 443.56, ALogP 5.79, HBA 7, HBD 2, PSA 90.7, QED 0.37
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(N3CCC4(CCCCO4)CC3)nc2n1CC(=O)Nc1ccc(OC)cc1
InChIKey: WRZQTQCVAIDRQA-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 700.8, ALogP 2.41, HBA 14, HBD 2, PSA 172.55, QED 0.28
Compound (SMILES): Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCCC(F)(F)C3)cc21
InChIKey: WAPIXJVCEVDUBI-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of degradation of ePL tagged AIOLOS in human DF15 cells incubated for 4 hrs by luminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.38, ALogP 2.33, HBA 5, HBD 1, PSA 67.23, QED 0.83
Compound (SMILES): N[C@@H](CCOc1c(O)ccc2cc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc12)C(=O)O
InChIKey: VKQATKSYCUQJSK-HNNXBMFYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) extracted from Escherichia coli BL21 cells using 3H-cAMP/3H-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition by liquid scintillation counter
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 463.43, ALogP 4.38, HBA 7, HBD 3, PSA 124.38, QED 0.38
Compound (SMILES): CC1(C)NC(=O)c2ccc(-c3nc(Nc4ccc(F)c(CS(C)(=O)=O)c4)ncc3F)cc21
InChIKey: QVKRVOPXJKCOCT-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 56.8 nM (pChEMBL 7.25)
Descriptors: MW 458.49, ALogP 3.69, HBA 6, HBD 2, PSA 101.05, QED 0.6
Compound (SMILES): COc1cc(-c2nc(Nc3ccc4nc(C)cc(N)c4c3)c3ccccc3n2)cc(OC)c1OC
InChIKey: PNBCPZRHYBNOOM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 467.53, ALogP 5.51, HBA 8, HBD 2, PSA 104.41, QED 0.34
Compound (SMILES): CC(=O)c1ccsc1C1CNCCO1
InChIKey: YMDLGHORLBTERT-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 211.29, ALogP 1.61, HBA 4, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): c1ccc(-c2ccccc2NCCCn2ccnc2)cc1
InChIKey: HYJZTLJRRGVWIA-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 277.37, ALogP 4.05, HBA 3, HBD 1, PSA 29.85, QED 0.69
Compound (SMILES): COCCCn1c2c(c3ccccc31)CCN(C(=O)CCCCCCC(=O)NO)C2
InChIKey: BIQKOJVEEJPNMX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 415.53, ALogP 3.41, HBA 5, HBD 2, PSA 83.8, QED 0.33
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCCC1
InChIKey: ATORKVYCKKBNTF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 523.77, ALogP 5.86, HBA 7, HBD 0, PSA 53.96, QED 0.36
Compound (SMILES): C[C@H](c1[nH]c2c(=O)n(-c3cccc([C@H](c4nncn4C)C4CCC4)c3)cc(Br)c2c1Cl)N(C)C
InChIKey: RCMKTTRCIJPJJO-AUUYWEPGSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of CBL-B in human Jurkat cells assessed as reduction in CD28 stimulated IL-2 release preincubated for 1 hr followed by anti-CD28 antibody addition and measured after 4 hrs by Nano-Gio HiBiT lytic reagent based plate reader assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 543.9, ALogP 5.42, HBA 6, HBD 1, PSA 71.74, QED 0.35
Compound (SMILES): CN1C(=O)C2C[C@]3([C@]45CC6C(=O)N(C)[C@@H](CO)C(=O)N6[C@H]4Nc4ccccc45)c4ccccc4N[C@@H]3N2C(=O)[C@@H]1CO
InChIKey: VTKYLQGBLDNDHY-UZAGDSRTSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 572.62, ALogP -0.77, HBA 8, HBD 4, PSA 145.76, QED 0.38
Compound (SMILES): CCCN1CC(NC(=O)[C@@H]2C[C@H]2c2cccc(-c3cc(Cl)ccc3OC)c2Cl)C1
InChIKey: PHSLBMCRVNOFTF-AZUAARDMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3 receptor expressed in HEK293 cells assessed as inhibition of ACTH-induced cAMP accumulation measured after 70 mins incubation by fluorescence analysis
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 433.38, ALogP 4.98, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): C=C(C)[C@@H]1CCC(CO)=C[C@H]1c1c(O)cc(C(C)(C)CCCCCC)cc1O
InChIKey: ZFPXWLXISLIMMB-LEWJYISDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]HU-243 from Sabra rat brain synaptosome CB1 receptor assessed as inhibition constant incubated for 90 mins
Measurement: Ki >= 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 386.58, ALogP 6.33, HBA 3, HBD 3, PSA 60.69, QED 0.34
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc3c(c2)OCO3)n1
InChIKey: ZQTAIQFWBWVFNH-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 386.41, ALogP 4.89, HBA 7, HBD 1, PSA 89.29, QED 0.62
Compound (SMILES): CNC(=O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O
InChIKey: LEVSOIYZDOOOMF-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 345.36, ALogP 0.02, HBA 6, HBD 3, PSA 109.66, QED 0.68
Compound (SMILES): O=c1[nH]ccc(Cl)c1-c1nc2ccccc2[nH]1
InChIKey: CSOMXDJZQGUHIP-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 245.67, ALogP 2.57, HBA 2, HBD 2, PSA 61.54, QED 0.69
Compound (SMILES): Cn1c(N)c(NCc2cc(I)ccc2O)c(=O)n(C)c1=O
InChIKey: PVZPQLNFQKIDJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA II assessed as inhibition constant
Measurement: Ki = 16.33 nM (pChEMBL 7.789999961853027)
Descriptors: MW 402.19, ALogP 0.59, HBA 7, HBD 3, PSA 102.28, QED 0.65
Compound (SMILES): Nc1nc(N)c(NC(=O)Cc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
InChIKey: JWQGLSQUSOAOPY-JTQLQIEISA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of C-terminal his6-tagged human MTHFD1 (1 to 301 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NADP+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.39, ALogP -0.84, HBA 8, HBD 7, PSA 230.59, QED 0.26
Compound (SMILES): COCOc1ncc2c(-c3nc4cc(F)c(OC)cc4s3)cc(C)cc2n1
InChIKey: LQAREZUUFVHOFR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 24.87 nM (pChEMBL 7.599999904632568)
Descriptors: MW 385.42, ALogP 4.35, HBA 7, HBD 0, PSA 66.36, QED 0.48
Compound (SMILES): [2H]C([2H])([2H])C([2H])([2H])[S+]([O-])c1c(F)cccc1Nc1nc(Nc2cc(NC(=O)C=C)c(N(C)CCN(C)C)cc2OC)ncc1Cl
InChIKey: WKUPLSNBTBDSLP-QCCORQSASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by ELISA
Measurement: IC50 = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 590.13, ALogP 5.01, HBA 9, HBD 3, PSA 117.71, QED 0.19
Compound (SMILES): c1ccc(CCN(CCc2ccc3nn[nH]c3c2)CC2CCC2)cc1
InChIKey: DOFXJEACNHFQGZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 334.47, ALogP 3.85, HBA 3, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): Cc1ccc2oc(SCCC(=O)Nc3nnc(-c4ccccc4)s3)nc2c1
InChIKey: KHHBHKCNRUUKTJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate measured after 1 hr in presence of ATP by ELISA method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 396.5, ALogP 4.78, HBA 7, HBD 1, PSA 80.91, QED 0.47
Compound (SMILES): COCCN1CN(Cc2ccccc2)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O
InChIKey: VZMLFJLVLNHHJX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 498.49, ALogP 1.96, HBA 7, HBD 2, PSA 104.11, QED 0.49
Compound (SMILES): O=C1SN(CCOc2ccc([N+](=O)[O-])cc2)CN1Cc1ccccc1
InChIKey: CIWAQVNOIOCGLU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 359.41, ALogP 3.52, HBA 6, HBD 0, PSA 75.92, QED 0.43
Compound (SMILES): COc1cccc(CCNc2c(Nc3ccc(Cl)cc3)c(=O)c2=O)c1
InChIKey: RKLAEPAJGFDSBE-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 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 356.81, ALogP 3.34, HBA 5, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): Cc1cc(N2CC3CCCC3C2)nc(OCC(F)(F)F)c1C(=O)NCc1ccc(F)cc1
InChIKey: LILWXICTIISYPX-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 451.46, ALogP 4.64, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CN(C(=O)[C@H](C)N)C2
InChIKey: YVHDEPHAGMGDSM-KRWDZBQOSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 356.47, ALogP 4.52, HBA 2, HBD 1, PSA 46.33, QED 0.75
Compound (SMILES): CN(C)CCOc1ccc(/C(=C(/CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: SCCVIHKAEAMJAW-LLSHYXBFSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to TRAP1 (unknown origin) assessed as dissociation constant incubated for 15 mins by MST analysis
Measurement: Kd = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 745.02, ALogP 12.09, HBA 2, HBD 0, PSA 12.47, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: APKMNVVSONMQDJ-JEXSCYOISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1R (unknown origin) expressed in HEK293 cells co-expressing CRE-Luc assessed as increase in intracellular cAMP accumulation in presence of 10% FBS by luciferase based assay
Measurement: EC50 = 0.01608 nM (pChEMBL 10.789999961853027)
Descriptors: MW 3396.73
Compound (SMILES): O=c1c2cc(Cl)cnc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: WVIBWEKCRVPEAS-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 499.74, ALogP 4.68, HBA 6, HBD 1, PSA 93.95, QED 0.41
Compound (SMILES): CN1C(=O)C2C[C@]3([C@]45CC6C(=O)N(C)[C@H](CO)C(=O)N6[C@H]4Nc4ccccc45)c4ccccc4N[C@@H]3N2C(=O)[C@H]1CO
InChIKey: VTKYLQGBLDNDHY-MWVRQQSXSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 572.62, ALogP -0.77, HBA 8, HBD 4, PSA 145.76, QED 0.38
Compound (SMILES): Fc1cc(Br)ccc1CNCCCCCCCCNc1ccnc2cc(Cl)ccc12
InChIKey: NLTCIGXBCNIDHZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE by DTNB reagent based Ellman's method
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 492.86, ALogP 7.33, HBA 3, HBD 2, PSA 36.95, QED 0.26
Compound (SMILES): COc1cc(CNCCO)nc(Nc2cccc(-c3ccc(-c4ccc(F)cc4)cc3)c2C)n1
InChIKey: JOFHDMMPBXKNJU-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of C-terminal His-tagged wild-type human VISTA (1 to 194 residues) extracted from Expi293F cells by MST assay
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 458.54, ALogP 5.09, HBA 6, HBD 3, PSA 79.3, QED 0.3
Compound (SMILES): Nc1nc(NCC2CCNCC2)cnc1Sc1cccc(Cl)c1Cl
InChIKey: FEVJOTDMAHBGQX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of His-tagged full-length recombinant SHP2 (unknown origin) using bisphosphorylated IRS-1 peptide/DiFMUP as substrate preincubated with compound and bisphosphorylated IRS-1 peptide for 40 mins followed by DiFMUP addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 384.34, ALogP 3.93, HBA 6, HBD 3, PSA 75.86, QED 0.73