lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(C(=O)OC(C)C)c(-c2cn(C)c3ccccc23)n1
InChIKey: TZVJCWOLQMYNMO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) using TK-substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 20 mins by HTRF assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 542.68, ALogP 5.48, HBA 9, HBD 1, PSA 84.75, QED 0.29
Compound (SMILES): COc1cc(Nc2nc(-c3nc(-c4ccccc4F)cs3)cs2)cc(OC)c1
InChIKey: XHVXCBIACIZRRP-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 347.3 nM (pChEMBL 6.460000038146973)
Descriptors: MW 413.5, ALogP 5.83, HBA 7, HBD 1, PSA 56.27, QED 0.43
Compound (SMILES): Cc1ccc([C@H](NC(=O)Cc2ccc3oc([C@@H](O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1
InChIKey: DIURRJOJDQOMFC-FIRIVFDPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-RORgammat LBD (unknown origin) expressed in HEK293 cells measured after 18 to 24 hrs by nuclear receptor assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 494.59, ALogP 6.18, HBA 5, HBD 2, PSA 88.5, QED 0.28
Compound (SMILES): CN(C)c1ccc2c(c1)C(=O)N(CCCn1cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc31)C2=O
InChIKey: CRZASBFWOSAHCR-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membrane assessed as inhibition constant incubated for 120 mins
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 590.77, ALogP 6.24, HBA 6, HBD 0, PSA 58.02, QED 0.16
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(NC(=O)C2CCCC2)c1
InChIKey: XYTBUOHYMLZOLR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 386.46, ALogP 4.52, HBA 4, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)cccc3c2)ncn1
InChIKey: HJFDTNBKNJFDQP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human recombinant GST-fused VEGFR1 kinase domain transphosphorylation expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate measured after 10 mins in presence of gamma-[33P]-ATP by scintillation counting analysis
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 442.37, ALogP 5.41, HBA 5, HBD 2, PSA 90.13, QED 0.41
Compound (SMILES): CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](OCCC(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)/C=C/c4ccc(F)cc4Cl)C(N)=O)C(=O)O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIKey: BQJQHHXUJDRCSN-HBSVTOSBSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at NOD1 in human HEK-Blue hNOD1 cells assessed as inhibition of C12-iE-DAP-induced SEAP release preincubated for 3 hrs followed by C12-iE-DAP addition incubated for 20 hrs by spectrophotometer assay
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 1389.92
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(Cl)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: UCYMPMGFNQYIPQ-HXUWFJFHSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 assessed as reduction in PI4,5P2 production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 460.9, ALogP 5.9, HBA 5, HBD 2, PSA 98.9, QED 0.37
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(F)cc2)[nH]c2cc(F)ccc12
InChIKey: OXVRYVDABLVQCW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 314.33, ALogP 3.73, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): O=S(=O)(Nc1cc(Sc2ccccc2)c(O)c2ccccc12)c1c(F)c(F)c(F)c(F)c1F
InChIKey: ZXJHEANDHXHGMV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 phosphorylation in human HL-60 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 497.47, ALogP 6.19, HBA 4, HBD 2, PSA 66.4, QED 0.15
Compound (SMILES): O=C(O)CCCCCCCCOc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1
InChIKey: NSTKDZZBDIWEKD-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using FRET peptide
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 542.63, ALogP 5.86, HBA 5, HBD 2, PSA 113.01, QED 0.18
Compound (SMILES): CC(C)(O)c1ccc(-c2cn3cc(Cl)cc3c(=O)[nH]2)cc1
InChIKey: OAXRVCSFISVGCI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 302.76, ALogP 3.18, HBA 3, HBD 2, PSA 57.5, QED 0.76
Compound (SMILES): N#Cc1ccc(-c2cnc3sc(-c4ccc(C(=O)NCCN5CCCC5)cc4)nn23)cc1
InChIKey: PXKYYYJETYKSIZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 (unknown origin) incubated for 60 mins using CREB as substrate in presence of ATP by LANCE Ultra kinase assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 442.55, ALogP 3.82, HBA 7, HBD 1, PSA 86.32, QED 0.49
Compound (SMILES): CC(C)=CCc1c(O)cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12
InChIKey: FWINXQRXURMYOG-RTXMGSRZSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of OCT2(unknown origin)-mediated ASP+ uptake in HEK293 cells expressing OCT2 using ASP+ as substrate incubated for 5 mins
Measurement: IC50 = 56540 nM (pChEMBL 4.25)
Descriptors: MW 662.64, ALogP 0.12, HBA 15, HBD 9, PSA 249.2, QED 0.15
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(-n2cccc2)n(-c2ccc(Cl)cc2)n1)C(C)(C)C
InChIKey: DBOUNQWZYQGEAH-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat brain membrane CB1 receptor assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 413.91, ALogP 3.21, HBA 5, HBD 2, PSA 80.95, QED 0.67
Compound (SMILES): CC[C@](C)(O)C#Cc1cc2c(ccn2-c2cc(OC)nc(N)n2)cn1
InChIKey: HPJVZSVEIGCFJP-SFHVURJKSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of TTBK1 in human HEK293T cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 337.38, ALogP 1.92, HBA 7, HBD 2, PSA 99.08, QED 0.71
Compound (SMILES): COc1ccccc1C1CC(c2ccccc2)=NN1C(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: XMNKQKPVIPMLRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 435.51, ALogP 3.33, HBA 5, HBD 1, PSA 102.06, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cccc(C#N)c4)n3)cc2C(F)(F)F)CC1
InChIKey: BGJRDIYMVFGUSL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) expressed in Escherichia coli BL21-Rosetta cells using GarA and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 1 hr by ATP-competitive biochemical assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.46, ALogP 4.53, HBA 6, HBD 1, PSA 68.08, QED 0.65
Compound (SMILES): CC1(C)CNCc2cc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)ccc4n3)ccc21
InChIKey: ALMVORCDEJHPLC-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 466.37, ALogP 5.21, HBA 6, HBD 2, PSA 71.84, QED 0.43
Compound (SMILES): CCOC(=O)c1ncc2[nH]c3ccc(OC)cc3c2c1COC
InChIKey: BYMDBFGHCDTBMT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to human recombinant GABAA alpha2 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 314.34, ALogP 3.05, HBA 5, HBD 1, PSA 73.44, QED 0.73
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1Cl)c1ccnc(NC(=O)C2CC2)c1
InChIKey: FIUNUJMCHFAOKT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GST tagged GSK-3alpha (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 392.85, ALogP 4.4, HBA 4, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCCC2)cc1OC
InChIKey: RIWQFSUTINCTLM-IBGZPJMESA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 in HEK-Blue hTLR8 cells assessed as induction of SEAP production using nitrophenyl phosphate as substrate incubated for 20 hrs by microplate reader analysis
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 413.57, ALogP 3.14, HBA 7, HBD 3, PSA 96.53, QED 0.55
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCNC(=O)CCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: LRMNSTSNSCJHGZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Induction of degradation of EZH2 in human MV4-11 cells
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 914.04, ALogP 3.07, HBA 14, HBD 5, PSA 233.06, QED 0.07
Compound (SMILES): CC(C)(O)[C@]12C[C@@](NC(=O)c3cnc4nc(C5CC5)ccc4c3)(C1)C2
InChIKey: GAWFSJNIIHABGM-MXVIHJGJSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 337.42, ALogP 2.93, HBA 4, HBD 2, PSA 75.11, QED 0.9
Compound (SMILES): O=C(Nc1cccc(-n2cc(CNc3ccc(N4CC(O)C4)c(C(=O)N4CCCCC4)c3)nn2)c1)c1cc(F)cc(F)c1
InChIKey: YVNLBZDKGHSKPK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin)
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 587.63, ALogP 4.22, HBA 8, HBD 3, PSA 115.62, QED 0.28
Compound (SMILES): Cc1cccc(-n2c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n2-c2cccc(C(C)(C)O)n2)c1
InChIKey: JAWYXFZJQSZEGT-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 550.67, ALogP 4, HBA 10, HBD 2, PSA 104.34, QED 0.33
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ccc(NC(=O)C3=C(C)N(C)c4nnnn4C3)cc12
InChIKey: FGLFBHIWPADJJB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 395.43, ALogP 1.65, HBA 8, HBD 3, PSA 133.72, QED 0.6
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3nc(OCC(F)(F)F)ccc3c2)CC1
InChIKey: LPPRCJPNXIMGPZ-SHTZXODSSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 411.42, ALogP 3.63, HBA 5, HBD 2, PSA 84.34, QED 0.79
Compound (SMILES): N#CCn1c2ccc(O)cc2c2c3c(n4cccc4c21)C(=O)NC3=O
InChIKey: PHEXTCXTBBPBOL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 330.3, ALogP 2.16, HBA 6, HBD 2, PSA 99.53, QED 0.52
Compound (SMILES): COC[C@@H](NC(=O)C1(C)CCCCC1)C(=O)Nc1nc(C)c(Cc2ccc(C#N)cc2)s1
InChIKey: LMYUCETZDJEXLZ-LJQANCHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human USP21 using ubiquitin rhodamine 110 110 as substrate preincubated for 15 to 20 mins followed by enzyme addition and measured after 25 mins by fluorometric assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 454.6, ALogP 3.95, HBA 6, HBD 2, PSA 104.11, QED 0.63
Compound (SMILES): c1ccc2cc(-c3nccc4c3[nH]c3ccccc34)ccc2c1
InChIKey: RBKLIRZVPLFTIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2BR (unknown origin) assessed as inhibition constant
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 294.36, ALogP 5.54, HBA 1, HBD 1, PSA 28.68, QED 0.43
Compound (SMILES): CC(C)CN(c1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)C(O)CC(C1CCOCC1)O2
InChIKey: FQBZEOWHXGKDMV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 463.57, ALogP 4.29, HBA 5, HBD 1, PSA 76.07, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: RVYSZXUYAFULDH-XPKDYZQCSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 (unknown origin)
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 2772.08
Compound (SMILES): O=C(Nc1cnccc1-c1cccc(F)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: UKJBRABNGKKEQZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GST tagged GSK-3beta (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 376.39, ALogP 3.88, HBA 4, HBD 2, PSA 83.98, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O
InChIKey: IFMJSYQQPWJQEL-AHNRHFCJSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 3370.87
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1
InChIKey: BDARZHMPJRWQLB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 470.98, ALogP 5.05, HBA 4, HBD 1, PSA 75.71, QED 0.57
Compound (SMILES): COc1ccc2c(=O)cc(-n3ccc4ccccc43)oc2c1
InChIKey: BEZPINNYPARESR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 291.31, ALogP 3.75, HBA 4, HBD 0, PSA 44.37, QED 0.56
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCCCN1CCCc2ccc(C)cc2COc2ccccc2CNC(=N)NC1=O
InChIKey: TZJLMCIAZKMGJN-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human CHIT1 using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay relative to control
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 578.76, ALogP 4.35, HBA 5, HBD 7, PSA 154.46, QED 0.13
Compound (SMILES): O=C(CNC(=O)Nc1ccc(Br)cc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DOZYFCIIJWGMOW-HNNXBMFYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) expressed in CHO/Galpha16 cells assessed as increase in calcium flux by FLIPR assay
Measurement: EC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 420.26, ALogP 2.38, HBA 3, HBD 4, PSA 107.53, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)cc3c2O[C@@H](C)C/C=C\[C@H]3c2ccccc2)cc1
InChIKey: QASNVFRJXGIQNZ-JKZIFQNUSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 542.64, ALogP 7.35, HBA 5, HBD 3, PSA 104.82, QED 0.2
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccccc3[C@]1(C)CCN2CCN1CCCC1
InChIKey: OEILHFLXSQZBDT-LSTHTHJFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 298.47, ALogP 3.31, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): Cc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
InChIKey: JOJIAFNBGYLQEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl-T315I mutant (unknown origin) assessed as inhibition constant
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 539.06, ALogP 4.48, HBA 8, HBD 3, PSA 120.34, QED 0.3
Compound (SMILES): Cc1cc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)cn2c1
InChIKey: HIVDAZHBOHYAOK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 282.34, ALogP 2.83, HBA 3, HBD 2, PSA 57.5, QED 0.76
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCNC(=O)OCc1cn(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: USUQEQDQGRJVMJ-OHQYCOGBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as Ki by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 1464.67
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCCN5CCC(O)CC5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: WBHILSPRBDBBDX-ZNOUKXQUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at recombinant human histamine H3 receptor expressed in CHO-K1 cells preincubated for 10 mins followed by [35S]GTPgammaS addition and measured after 60 mins by TopCount NXT based scintillation analysis
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 466.71, ALogP 5.23, HBA 4, HBD 1, PSA 35.94, QED 0.58
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3ccsc3)c(CC(=O)O)n2C1
InChIKey: UGWCZUSDBVTXHW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 351.47, ALogP 5.09, HBA 3, HBD 1, PSA 42.23, QED 0.71
Compound (SMILES): O=C(CCCCCn1cc(-c2ccc3ncnc(Nc4ccc(Br)cc4F)c3c2)nn1)NO
InChIKey: NIGXIHUCIANGDC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 514.36, ALogP 4.6, HBA 8, HBD 3, PSA 117.85, QED 0.17
Compound (SMILES): C#CCO[C@@H]1[C@H](C)[C@@H](COS(=O)(=O)C=C)O[C@H]1n1nc(-c2ccc(C)cc2)c2c(N)ncnc21
InChIKey: IWODHENDABKBRB-OYSWKTHDSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of YES (unknown origin)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 483.55, ALogP 2.43, HBA 10, HBD 1, PSA 131.45, QED 0.38
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(F)cc2c1CN1CCN(c2ccccc2)CC1
InChIKey: FARUCCZQJHBFSU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human D3R assessed as inhibition constant
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 381.45, ALogP 3.81, HBA 4, HBD 1, PSA 48.57, QED 0.68
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(Cl)cc1Cl)c1ccnc(NC(=O)C2CC2)c1
InChIKey: SSTMOSQZONYWBG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GST tagged GSK-3alpha (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 427.29, ALogP 5.05, HBA 4, HBD 2, PSA 83.98, QED 0.6
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccccc4)c3c2)C(C)(C)n2nnnc2N1C
InChIKey: KHSAHYKLUPESPP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 414.47, ALogP 3.31, HBA 7, HBD 2, PSA 104.62, QED 0.53
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(C2CCN(C(=O)C3CC3)CC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: YYUJBMQYZFCALO-ARIINYJRSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 619.78, ALogP 3.78, HBA 7, HBD 2, PSA 86.38, QED 0.47
Compound (SMILES): CCCCn1c2cc(OCc3ccc(F)cc3)ccc2c2cc[n+](Cc3ccccc3)c(C)c21.[Br-]
InChIKey: JGWBVGJOVYUQAZ-UHFFFAOYSA-M
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin)
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 453.58, ALogP 6.96, HBA 2, HBD 0, PSA 18.04, QED 0.23
Compound (SMILES): CCOc1ccc(-n2cc(C#N)c3ncnc(N4CCN(Cc5ccccc5)CC4)c32)cc1
InChIKey: OGPQJQXTBPOZLW-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human NCI-H69AR cells incubated for 180 mins in presence of daunorubicin by flow cytometry analysis
Measurement: IC50 = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 438.54, ALogP 4.01, HBA 7, HBD 0, PSA 70.21, QED 0.45
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1cccc(-c2nc3ccccc3s2)c1
InChIKey: PXZYDVZTTJWWQH-YYADALCUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 411.49, ALogP 5.15, HBA 6, HBD 1, PSA 69.95, QED 0.47
Compound (SMILES): CC[C@H](C)Cc1nc2c(N)nc3ccccc3c2s1
InChIKey: BASXVIHNZRUZNQ-VIFPVBQESA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 in HEK-Blue hTLR8 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 271.39, ALogP 4.02, HBA 4, HBD 1, PSA 51.8, QED 0.78
Compound (SMILES): CCc1nncn1CC(=O)N1CCN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)C[C@H]1C
InChIKey: QXBCXKURLUXELH-LLVKDONJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 > 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 534.49, ALogP 3.53, HBA 9, HBD 0, PSA 92.93, QED 0.46
Compound (SMILES): Cc1cc2c(cc1C1(c3ccc(C(=O)O)cc3)OCCO1)C(C)(C)CCC2(C)C
InChIKey: IDVFJUSYLBAGDL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at RXRbeta (unknown origin)
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 394.51, ALogP 5.29, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): c1cn(Cc2ccc(Nc3nc(-c4nccs4)cs3)cc2)cn1
InChIKey: FCMDCMRHZDEBSC-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 70.38 nM (pChEMBL 7.150000095367432)
Descriptors: MW 339.45, ALogP 4.26, HBA 7, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): Cc1onc(-c2ccccc2)c1COCCCCCNC(=O)[C@@H](C)S
InChIKey: SXOJHTOVXGQVDN-OAHLLOKOSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant HDAC3/NCOR2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 362.5, ALogP 3.77, HBA 5, HBD 2, PSA 64.36, QED 0.5
Compound (SMILES): C#CCOc1ccccc1-c1csc(-c2csc(Nc3cccc(F)c3)n2)n1
InChIKey: ACQHWRINVFGEAM-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 125.2 nM (pChEMBL 6.900000095367432)
Descriptors: MW 407.5, ALogP 5.83, HBA 6, HBD 1, PSA 47.04, QED 0.41
Compound (SMILES): Cc1cn(-c2cccc(F)c2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: DNBLZRUMMGYSLS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 346.38, ALogP 2.77, HBA 4, HBD 1, PSA 68.17, QED 0.79
Compound (SMILES): CCc1ccc(-c2cc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)no2)s1
InChIKey: YUKZMFUVSSRXAN-IBGZPJMESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin)
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 434.54, ALogP 4.02, HBA 6, HBD 2, PSA 109.5, QED 0.55
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(N(S(=O)(=O)c3cccs3)S(=O)(=O)c3cccs3)ccc21
InChIKey: PSYTUNZMUBFHEK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 534.66, ALogP 4.58, HBA 8, HBD 0, PSA 104.97, QED 0.36
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCCCN(C)Cc1ccc(O)cc1
InChIKey: FMUARSILENPDKK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 422.57, ALogP 5.64, HBA 5, HBD 1, PSA 54.7, QED 0.29
Compound (SMILES): CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCC3CCOCC3)c2n1
InChIKey: UCGOTXBFWANUCS-ZDUSSCGKSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as TFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 377.49, ALogP 2.87, HBA 7, HBD 2, PSA 108.05, QED 0.65
Compound (SMILES): N=C(N)NCCP(=O)(O)CP(=O)(O)O
InChIKey: MNWZTJZEYHDOIP-UHFFFAOYSA-N
Target: Isopentenyl-diphosphate Delta-isomerase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: Q46822
Assay: Inhibition of Escherichia coli IPP isomerase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 245.11, ALogP -1.12, HBA 3, HBD 6, PSA 156.73, QED 0.2
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3ccccc3C(C)(C)C)c2C)c1
InChIKey: VTTAHBDGCKLNOT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as transcriptional activation incubated for 24 hrs by luminescence based analysis
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 394.48, ALogP 4.14, HBA 6, HBD 1, PSA 78.27, QED 0.7
Compound (SMILES): CC1(C)CN(C(N)=O)c2ccccc2N1Cc1ccccc1
InChIKey: FMYXSWJEOXUWRT-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 295.39, ALogP 3.37, HBA 2, HBD 1, PSA 49.57, QED 0.92
Compound (SMILES): CC(C)C(=O)Nc1cc(C(=O)Nc2cncc(-c3ccccc3F)c2)ccn1
InChIKey: DHUNWVQYYPMPPG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 378.41, ALogP 4.13, HBA 4, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: GFWURPIOGZMEAS-RMUUSQKXSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to B2 bradykinin receptor (unknown origin)
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 1312.53
Compound (SMILES): COCC#CC(C)(O)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: GJHSWKJEEJYEDP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 351.4, ALogP 2.41, HBA 4, HBD 2, PSA 70, QED 0.83
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cncc(NC[C@H](CO)c4ccccc4)c3)cc12)c1ccccc1
InChIKey: MDZCVSJGYQSCCO-HSZRJFAPSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 463.54, ALogP 5.07, HBA 5, HBD 4, PSA 102.93, QED 0.26
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1cc(Cl)c(Cl)cc1Cl
InChIKey: WQDMIHXZLGRFFI-RVBZMBCESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel by patch clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 364.64, ALogP 2.98, HBA 3, HBD 1, PSA 70.12, QED 0.84
Compound (SMILES): CC1=C(C(=O)OCCc2ccccc2)C(c2ccccc2[N+](=O)[O-])C2C(=O)CCCC2N1
InChIKey: TYYASYBDGIPMJT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in african green monkey Vero cells by plaque reduction assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 434.49, ALogP 4.08, HBA 6, HBD 1, PSA 98.54, QED 0.42
Compound (SMILES): CN1CCC2(CC1)c1ccccc1N(Cc1ccc(C(=O)NO)cc1)C2c1ccc(F)cc1
InChIKey: QILRMOLYOFBOTF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using ZMAL (Z-(Ac)Lys-AMC) as fluorogenic substrate incubated for 120 mins by microplate reader assay
Measurement: IC50 = 141.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 445.54, ALogP 4.67, HBA 4, HBD 2, PSA 55.81, QED 0.45
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC[C@@H]1CC[C@@H](CNC(=O)c2cc3ccccc3[nH]2)C1
InChIKey: QIUNPJREZURMGC-UVPKRVSESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 461.61, ALogP 4.14, HBA 5, HBD 3, PSA 96.27, QED 0.49
Compound (SMILES): CC1(C)CN(C(N)=O)c2ccccc2N1Cc1ccc(CCc2ccccc2)cc1
InChIKey: ZAXPEDVFWPMARM-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 399.54, ALogP 5.16, HBA 2, HBD 1, PSA 49.57, QED 0.64
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)CCc3cccc(Cl)c3)cc2C2(CCCCC2)C1(C)C
InChIKey: SDXOTRLCWRFJCY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21463
Assay: Antagonist activity at TSHR in rat FRTL-5 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 439, ALogP 6.26, HBA 2, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCCN(Cc5ccccc5)C4)c3)n2)cn1
InChIKey: YVCBUESKYLIDNI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 440.55, ALogP 5.4, HBA 6, HBD 0, PSA 64.28, QED 0.38
Compound (SMILES): Clc1cc(Cl)cc(Nc2nc(-c3nccs3)cs2)c1
InChIKey: BEVMNCUXVXPGPP-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 177.9 nM (pChEMBL 6.75)
Descriptors: MW 328.25, ALogP 5.32, HBA 5, HBD 1, PSA 37.81, QED 0.71
Compound (SMILES): CCNC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(F)cc1
InChIKey: JYSVAOLIDNHENN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by spectrofluorimetric analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.87, ALogP 4.52, HBA 2, HBD 1, PSA 27.63, QED 0.81
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]cc(C)c3c2)Cn2nnnc2N1C
InChIKey: HEDBUYVPJRFSNL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.36, ALogP 1.83, HBA 6, HBD 2, PSA 91.73, QED 0.75
Compound (SMILES): CC(N)C[Se]c1ccc(N(C)C)cc1
InChIKey: NRSGELMMHCWCAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by fluorescence spectrophotometry analysis
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 257.24
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@H](O)COC[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: QSUSOTUHCHGTAN-SXOMAYOGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 613.58, ALogP 3.41, HBA 7, HBD 2, PSA 105.9, QED 0.32
Compound (SMILES): COc1ccc(C2=N[C@@H](CC(N)=O)c3onc(C)c3-c3ccccc32)cc1
InChIKey: SDHINOITGMAFLF-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated ligand incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 361.4, ALogP 3.43, HBA 5, HBD 1, PSA 90.71, QED 0.77
Compound (SMILES): O=C(NNCCC1CCCC1)c1ccc(Br)cc1
InChIKey: ZLEUBTRYAAACNU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: HDAC Inhibition: These SAR data indicate that a tripartite structure of this scaffold with a central C(O)NHNH unit flanked by a phenyl group and a short aliphatic chain increases HDAC inhibition. As for the phenyl group, the presence of a relatively bulky substituent at the para position relative to the carbonyl group also affords potent HDAC inhibitors.
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 311.22, ALogP 3.26, HBA 2, HBD 2, PSA 41.13, QED 0.65
Compound (SMILES): CC(C)n1nc(N)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIKey: OHTAVMVCBUOHHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del (746 to 750) mutant autophosphorylation in human PC-9 cells harboring harboring EGFR del (746 to 750) mutant preincubated for 60 mins followed by EGF stimulation and measured after 8 mins by SULFO-TAG based electrochemiluminescent assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 439.51, ALogP 2.33, HBA 11, HBD 2, PSA 146.5, QED 0.46
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccc(C#N)cc5)CC4)c3)n2)cn1
InChIKey: RBLQYFTYDOKZCN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.56, ALogP 5.27, HBA 7, HBD 0, PSA 88.07, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(C2C=C3N=C(c4ccc(OCCN5CCCCC5)cc4)C=CN3N2)cs1)C(F)(F)F
InChIKey: QFSIUHFQOJVPBQ-WKDCXCOVSA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: Inhibition of ULK2 (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 573.68, ALogP 5.65, HBA 7, HBD 2, PSA 69.2, QED 0.41
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc(F)cc4)n3)cc2C(F)(F)F)CC1
InChIKey: PAHHDKVUHLNVHT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) expressed in Escherichia coli BL21-Rosetta cells using GarA and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 1 hr by ATP-competitive biochemical assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 431.44, ALogP 4.8, HBA 5, HBD 1, PSA 44.29, QED 0.6
Compound (SMILES): C[C@@H]1CC(=O)NN=C1c1ccc(N2CCOCC2)c(F)c1
InChIKey: GJGGSLDXABLZLP-SNVBAGLBSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human N-terminal His-GST-tagged recombinant PDE3A (669-end residues) using fluorescent labelled cAMP as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 291.33, ALogP 1.52, HBA 4, HBD 1, PSA 53.93, QED 0.9
Compound (SMILES): COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cc(OC)c(OC)cc3OC)C2)cc1
InChIKey: IXICOBZYKSHTPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 497.57, ALogP 3.72, HBA 8, HBD 1, PSA 112.68, QED 0.5
Compound (SMILES): CC(C)=CCN1CC[C@@]2(C)c3c(ccc(O)c3Cl)C[C@H]1[C@H]2C
InChIKey: ANYMEULZKDXDHA-FRIZHTMISA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes assessed as inhibition constant presence of dextrallorphan
Measurement: Ki = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.88, ALogP 4.54, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(C)c3c2)C(C)(C)n2nnnc2N1C
InChIKey: PVTJEHCVDADULG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 352.4, ALogP 1.96, HBA 7, HBD 2, PSA 104.62, QED 0.73
Compound (SMILES): COc1ccc2c(c1)C(C)(C)C(c1cccnc1)N2Cc1ccc(C(=O)NO)cc1
InChIKey: DMJBFFZCBXQEGB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using ZMAL (Z-(Ac)Lys-AMC) as fluorogenic substrate incubated for 120 mins by microplate reader assay
Measurement: IC50 = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 403.48, ALogP 4.25, HBA 5, HBD 2, PSA 74.69, QED 0.49
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc2cc3ccccc3cc2c(=O)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: VEOKVBJQCDUAPF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 1 hrs in presence of ATP by ELISA assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 530.63, ALogP 4.23, HBA 7, HBD 2, PSA 124.15, QED 0.19
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccccc5)CC4)c3)n2)cn1
InChIKey: RIKQUJZHAZWONQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 440.55, ALogP 5.4, HBA 6, HBD 0, PSA 64.28, QED 0.38
Compound (SMILES): Cc1ccc([Se]CC(C)N)cc1
InChIKey: YFICDVBSMFGDEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 assessed as inhibition constant by a stopped flow CO2 hydrase assay
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 228.2
Compound (SMILES): CCCCCCCCN1C(=O)c2ccc(C(=O)OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)cc2C1=O
InChIKey: XQOBEXOEPZAQRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human transmembrane carbonic anhydrase 4 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 42.77 nM (pChEMBL 7.369999885559082)
Descriptors: MW 539.61, ALogP 3.23, HBA 9, HBD 1, PSA 154.55, QED 0.21
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(c2ccc(O)cn2)CC1
InChIKey: UXRDRISGQSMTIM-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P48163
Assay: Inhibition of His-tagged human recombinant full length ME1 using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 297.36, ALogP 1.68, HBA 4, HBD 1, PSA 56.67, QED 0.94
Compound (SMILES): O=C(Cn1c(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc2cc(Br)c(Br)cc21)NCc1ccccc1
InChIKey: AKQWVRLMOLBNQU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Partial agonist activity at human D4 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 694.3, ALogP 6.94, HBA 5, HBD 1, PSA 53.4, QED 0.21