lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OCCN2CCOCC2)C2CC2)cc1
InChIKey: VICWDHNTWNOGPB-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by FRET assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 532.66, ALogP 1.45, HBA 8, HBD 3, PSA 134.43, QED 0.35
Compound (SMILES): CN1CCN(C(=O)C(=O)CCc2ccc(Cl)cc2)CC1
InChIKey: LADNIQDSVGFHIP-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.78, ALogP 1.62, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): C=CS(=O)(=O)N[C@@H]1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: QFVONLVPWAQSQW-CYBMUJFWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos B cells assessed as reduction in BCR-stimulated calcium flux after 1 hr in dark condition measured for 180 sec
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 376.48, ALogP 1.92, HBA 4, HBD 3, PSA 108.29, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NC3=C(c4ccc(OC)cc4)C(=O)NC3=O)cc2)cc1
InChIKey: QWDHCAMTEINCGI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 443.46, ALogP 3.44, HBA 6, HBD 3, PSA 105.76, QED 0.48
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)CCN3C(=O)C4=C(SC[C@@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)C(=O)NCC(=O)N[C@@H](Cc5ccccc5)C(=O)NNC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)CS4)C3=O)ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DKAQPLPTEMRXQC-CQZYUETHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1295.42
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)/C=C/c3cccc(Oc4ccc(-c5ccccn5)cc4)n3)cc1)CC2
InChIKey: DAFILJFYTCBHJA-OBGWFSINSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of Pgp-mediated DOX resistance in human SW620/AD300 cells assessed as potentiation of DOX-induced cytotoxicity by measuring DOX IC50 at 1 uM incubated for 48 hrs by SRB assay (Rvb = 33.39 +/- 7.08 uM)
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 612.73, ALogP 7.21, HBA 7, HBD 1, PSA 85.81, QED 0.16
Compound (SMILES): N#CCCCn1c(Cn2c(=O)n(-c3ccc(OC(F)(F)F)cc3)c3ccncc32)cc2cc(Cl)ccc21
InChIKey: PQNUZCQCUCLMET-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 525.92, ALogP 6.05, HBA 7, HBD 0, PSA 77.77, QED 0.24
Compound (SMILES): CCN(CC)c1ccc2c(c1)OC1=CC(N(CC)CC)C=CC1=C2c1ccc(S(=O)(=O)NC(=O)NCCCC[C@H](NC(=O)Cc2csc(=N)n2C)C(=O)N[C@@H](Cc2cn(Cc3ccccc3)c[n+]2C)C(=O)NCC2CCN(C)CC2)cc1S(=O)(=O)[O-]
InChIKey: IXFHNWXEONTHTF-MHHIXCLPSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-apelin-13 from EGFP-fused human APJ receptor delta16 mutant stably expressed in HEK293 cells by FRET assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 1237.59
Compound (SMILES): Cc1cccc(Nc2ccccc2COCc2cc3ccccc3n2S(C)(=O)=O)c1C
InChIKey: XJJHUZBZIROIMD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B expressed in baculovirus infected Sf9 cells using [3H] cAMP as substrate after 30 min by scintillation proximity assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 434.56, ALogP 5.53, HBA 5, HBD 1, PSA 60.33, QED 0.42
Compound (SMILES): COC(=O)NCCN1CCC[C@H](C2CN(c3cnc4c(C)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIKey: LPSNEHJZPWPMHI-MSOLQXFVSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by calcium 6 dye-based FLIPR assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 546.5, ALogP 4.56, HBA 8, HBD 1, PSA 88.41, QED 0.47
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(N=[N+]=[N-])cc3)sc2c1
InChIKey: FTGUCSKPHPVCMJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 325.35, ALogP 4.5, HBA 5, HBD 1, PSA 99.98, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN2CCO[C@@H](C)C2)C2CC2)cc1
InChIKey: HBBRQBPWGHBMQF-YMSRPXOMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by FRET assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 531.68, ALogP 1.66, HBA 7, HBD 2, PSA 108.41, QED 0.43
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n(Cc5ccc(F)cc5F)c(=O)c4c3)cc12
InChIKey: SPBXSKMMCUDAAJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Non-nucleoside inhibition of NS5B polymerase in HCV genotype 1a by Taqman probe based RT-PCR analysis
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 660.67, ALogP 6.01, HBA 7, HBD 1, PSA 114.51, QED 0.22
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccc[nH]1
InChIKey: JLVNLZJIWGFYSG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 322.37, ALogP 3.22, HBA 5, HBD 2, PSA 71.94, QED 0.73
Compound (SMILES): Cc1cc(-c2ccc(=O)n(C)c2C)cc2cn(C3CCNCC3)nc12
InChIKey: SQHSDIUUVPLPDO-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl)amino)-6-oxohexyl)-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium trifluoroacetate from biotinylated human TLR8 extracellular domain (27 to 827 residues) expressed in Drosophila S2 cells after 30 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 336.44, ALogP 2.94, HBA 5, HBD 1, PSA 51.85, QED 0.78
Compound (SMILES): COc1ncc(-c2ccc3ncn(C[C@@H](C)C(=O)NC4CCC4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIKey: CXWOMWMIQGEYOB-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 600.07, ALogP 4.37, HBA 8, HBD 2, PSA 132.28, QED 0.29
Compound (SMILES): c1ccc(-c2cc(N[C@@H]3CCCNC3)c3ccncc3c2)cc1
InChIKey: XKVKEBRJQBYODL-GOSISDBHSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 303.41, ALogP 4.07, HBA 3, HBD 2, PSA 36.95, QED 0.77
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: UJZNKWHHQIIKBC-ZIIYYELXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 466.65, ALogP 4.01, HBA 6, HBD 0, PSA 56.75, QED 0.43
Compound (SMILES): C[C@@H](O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: QZWKKTZPHACWGC-VEDVITAVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition by FRET based assay
Measurement: IC50 = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 582.6, ALogP 2.89, HBA 7, HBD 5, PSA 147.4, QED 0.22
Compound (SMILES): CCN(C(=O)c1cccc(C(F)(F)F)c1)c1ccc(C(=O)NO)cc1
InChIKey: JNLSRHMNMMIQOM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged and N-terminal GST-tagged full length human HDAC3 expressed in baculovirus expression system co-expressed with human NCOR2 using FAM-RHKK(Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.31, ALogP 3.49, HBA 3, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIKey: ISHLOBYBKDADFO-HITJUYDQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 8463.4 nM (pChEMBL 5.070000171661377)
Descriptors: MW 540.73, ALogP 6.6, HBA 6, HBD 2, PSA 105.86, QED 0.19
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: CVUILGQDUDVHSO-GSRZOBFVSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 120.25 nM (pChEMBL 6.920000076293945)
Descriptors: MW 480.61, ALogP 0.68, HBA 6, HBD 3, PSA 137.21, QED 0.33
Compound (SMILES): O=C(O)C1CCN(c2cc(Cl)cc(Cl)c2)C1
InChIKey: QUQPIZROUOQFDB-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 260.12, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): O=C(O)c1cc(-c2cn(Cc3ccc(F)cc3)cc2-c2ccc(OCCCCc3ccccc3)cc2)n[nH]1
InChIKey: WPWFRUHWFVXMLE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 509.58, ALogP 6.83, HBA 4, HBD 2, PSA 80.14, QED 0.19
Compound (SMILES): COCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)NC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)c2n1
InChIKey: QKAXNCJSCUTXKM-MLTXWXQLSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in mouse RAW264.7 cells assessed as immunostimulatory activity by measuring increase in TNFalpha secretion incubated for 18 hrs by ELISA
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 520.5, ALogP -2.28, HBA 14, HBD 7, PSA 227.56, QED 0.15
Compound (SMILES): CCN(CCCCc1ccccc1)C1CCc2ccsc2CC1
InChIKey: OYGHKCXDQJIARA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 120 mins by scintillation counting method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 327.54, ALogP 5.34, HBA 2, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4cc(F)c(F)c(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: HBUBADLJXCGBKE-CAOOACKPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): O=C1OCCN1c1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21
InChIKey: KNSWBONJFZDWNS-OAHLLOKOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 525.53, ALogP 4.83, HBA 7, HBD 1, PSA 97.83, QED 0.51
Compound (SMILES): c1cc2c3c(c1)C1(CCOCC1)CN3CCNC2
InChIKey: LWLUPFMXFCARAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 244.34, ALogP 1.66, HBA 3, HBD 1, PSA 24.5, QED 0.75
Compound (SMILES): O=C(Nc1cc(-c2cn(C3CCOCC3)c3cnccc23)ccn1)NC1CC1
InChIKey: XYBONUYZXAAEMM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in Sf21 cells using Ulight-glycogen synthase as substrate incubated for 60 mins by TR-FRET LANCE method
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 377.45, ALogP 3.73, HBA 5, HBD 2, PSA 81.07, QED 0.73
Compound (SMILES): C[C@H](CCCNCc1ccc(F)cc1)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey: LKDMDCZDNCHFMI-PNYMIMLSSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 525.79, ALogP 7.27, HBA 3, HBD 3, PSA 52.49, QED 0.26
Compound (SMILES): O=c1ccc(-c2cc(C(F)(F)F)c3nn([C@H]4CCNC[C@@H]4F)cc3c2)c2n1CCC2
InChIKey: WLDNDKUPNXWOSV-WMZOPIPTSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at TLR4 in human PBMC assessed as inhibition of LPS-induced TNFalpha production preincubated for 30 mins followed by LPS addition and measured after 20 hrs by HTRF assay
Measurement: IC50 > 6500 nM (pChEMBL 5.186999797821045)
Descriptors: MW 420.41, ALogP 3.7, HBA 5, HBD 1, PSA 51.85, QED 0.64
Compound (SMILES): CCc1cnc(N2CC=C(c3nc(COc4ccc(-n5cnnn5)cc4Cl)cs3)CC2)nc1
InChIKey: BXFPBPKYMNFYQG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 (unknown origin) assessed as increase in cAMP level by cAMP HTRF assay
Measurement: EC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 480.99, ALogP 4, HBA 10, HBD 0, PSA 94.74, QED 0.39
Compound (SMILES): COc1ncc(-c2ccc3ncc(NC(=O)N4CCC[C@H]4C(N)=O)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIKey: XQBPZJZIOLEJCU-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 616.03, ALogP 2.84, HBA 9, HBD 3, PSA 178.09, QED 0.28
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: SOAWZIPGDAIKHP-KRWDZBQOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 expressed in human HEK293 cells assessed as reduction in BzATP-stimulated TO-PRO-3 incorporation preincubated with compound and TO-PRO-3 for 15 mins prior to BzATP addition and measured after 1 hr by Fluo-3AM dye based flow cytometry
Measurement: IC50 = 1130.3 nM (pChEMBL 5.949999809265137)
Descriptors: MW 377.27, ALogP 3.8, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): N#Cc1ccc(Oc2ccc(O)cc2)cc1
InChIKey: VAOVNHCRRUOGON-UHFFFAOYSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to uniformly labeled 15N oxidized Escherichia coli DsbA by 1H-15N HSQC NMR spectroscopy
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 211.22, ALogP 3.06, HBA 3, HBD 1, PSA 53.25, QED 0.83
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2cccc2CN2CCN(C)CC2)c(C)c1)c1ccccc1
InChIKey: HDMDHLQOFWCVOU-MVJHLKBCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST fused human VEGFR2 cytoplasmic domain (790 to 1356 (end) residues) expressed in baculovirus expression system using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 561.69, ALogP 5.25, HBA 7, HBD 2, PSA 78.84, QED 0.24
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(NC(=O)c3ccccc3)cc2)cc1)C(=O)NCc1ccccc1
InChIKey: IGJNCCKFSZDAHR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells assessed as inhibition of Wy14,643-induced receptor transactivation incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 508.62, ALogP 6.03, HBA 4, HBD 2, PSA 76.66, QED 0.26
Compound (SMILES): C[C@@]1(Cl)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIKey: XPLAYYNOVHWCNX-GITKWUPZSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA-dependent RNA polymerase activity assessed as reduction in radiolabeled ribonucleotide monophosphates incorporation into RNA using cIRES template measured after 2 hrs by microscintillation counting method
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 555.65, ALogP -0.7, HBA 13, HBD 7, PSA 278.87, QED 0.16
Compound (SMILES): COC[C@@H]1CCCN1c1nc(N(C)CCCN(C)C)nc2ccsc12
InChIKey: SQXYXFUKQPPIKL-AWEZNQCLSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 363.53, ALogP 2.69, HBA 7, HBD 0, PSA 44.73, QED 0.72
Compound (SMILES): COc1cc(-c2c(C)nc3c(N4CC[C@@H](NC(C)=O)C4)cc(C)nn23)cc(OC)c1OC
InChIKey: AGBORVNTYJTMRI-QGZVFWFLSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 439.52, ALogP 2.75, HBA 8, HBD 1, PSA 90.22, QED 0.63
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccn3cc(-c4ccccc4C)nc3c2)cc1
InChIKey: BODAHOVDTDZWGQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin)
Measurement: EC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 424.5, ALogP 5.47, HBA 4, HBD 1, PSA 63.83, QED 0.4
Compound (SMILES): CN(C)C1CCc2c(cccc2-c2ccccc2Cl)C1
InChIKey: AZNRJSXNHABCQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expressed in HEK293T cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 285.82, ALogP 4.43, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC[C@@]12C=C(COC(=S)Nc3ccc(F)cc3F)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: PRNISMHDFBXXFI-VPUSJEBWSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 12480 nM (pChEMBL 4.900000095367432)
Descriptors: MW 479.6, ALogP 6.28, HBA 4, HBD 1, PSA 29.43, QED 0.45
Compound (SMILES): CCCCCN(CCCCC)CCC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccco1
InChIKey: RCOKPKGAYZZBIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 220.1 nM (pChEMBL 6.659999847412109)
Descriptors: MW 491.7, ALogP 4.57, HBA 5, HBD 1, PSA 96.85, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: NQJCDDPQQXUUFZ-FSJACQRISA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 926.09, ALogP -2.86, HBA 12, HBD 17, PSA 433.99, QED 0.02
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)NC1(c2ccccc2)COC1
InChIKey: FNBOUVKBOOMGBJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by addition of ATP and nigericin further incubated for 1 hrs and measured post ATP addition 1 hr by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 348.45, ALogP 3.71, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): Cc1noc(C)c1-n1sc(=O)n(Cc2ccccc2Cl)c1=O
InChIKey: NWKCMGQFVBUOON-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 337.79, ALogP 2.37, HBA 7, HBD 0, PSA 70.03, QED 0.74
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cccc(-c2cncn2C(C)C)n1
InChIKey: FDGHCHUHLVBKLS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate preincubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 340.39, ALogP 2.52, HBA 7, HBD 1, PSA 86.86, QED 0.77
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1ncnc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)n1
InChIKey: YJUANBRSJHPDHJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal GST-tagged human FGFR3 cytoplasmic domain (436-806 end amino acids residues) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 581.75, ALogP 2.88, HBA 11, HBD 3, PSA 127.85, QED 0.33
Compound (SMILES): CC(C)CCN1c2nc(Nc3ccc(O)c(Cl)c3)ncc2N(C)C(=O)C1C
InChIKey: DTUPRAFOBRBEJH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of full length human GST-tagged RSK2 using Ulight-rpS6 as substrate incubated for 1 hr in presence of ATP by TR FRET assay
Measurement: IC50 = 71500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 389.89, ALogP 3.8, HBA 6, HBD 2, PSA 81.59, QED 0.76
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Br)cc5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: IFSRJMZEFUIGLT-RJKGWOMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 649.63, ALogP 7.57, HBA 5, HBD 1, PSA 54.82, QED 0.2
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: JWDCZCGRCJKUGZ-XQQUEIPISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells assessed as inhibition of Wy14,643-induced receptor transactivation incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 662.77, ALogP 7.64, HBA 8, HBD 2, PSA 135.52, QED 0.12
Compound (SMILES): O=C(Nc1cc(-c2cn(C3CCOCC3)c3cnccc23)ccn1)N1CCOCC1
InChIKey: QIYVMALHVPUOMO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in Sf21 cells using Ulight-glycogen synthase as substrate incubated for 60 mins by TR-FRET LANCE method
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 407.47, ALogP 3.31, HBA 6, HBD 1, PSA 81.51, QED 0.72
Compound (SMILES): CCCCS(=O)(=O)Nc1cc(C2=CC(=O)C=CC2=O)ccc1CN1CCCC1
InChIKey: LAHBKUSJFKOODJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of SET7 (unknown origin) using biotinylated histone polypeptide as substrate in presence of SAM by AlphaLISA assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 402.52, ALogP 2.92, HBA 5, HBD 1, PSA 83.55, QED 0.68
Compound (SMILES): O=C(Nc1ncc(Cl)s1)/C(=N/N1CCCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIKey: HEICTMHSMKRYPU-CJLVFECKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 438.96, ALogP 3.17, HBA 7, HBD 1, PSA 91.73, QED 0.7
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2nc3cc(Cl)ccc3s2)cc(OC)c1OC
InChIKey: YPSNCHDBQJEURE-LDLYASANSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 516.06, ALogP 5.29, HBA 7, HBD 1, PSA 72.92, QED 0.46
Compound (SMILES): CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2ncc(-c3ccccc3F)[nH]2)C1
InChIKey: YNOXQYPNBSQQEI-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC1 expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 453.52, ALogP 3.76, HBA 6, HBD 2, PSA 104.12, QED 0.34
Compound (SMILES): COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)O)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: ZVFGMEOCINNLRL-ZZLWHMAOSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of recombinant human activated coagulation factor XI using pyro-Glu-Pro-Arg-pNA as substrate by spectrophotometry
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 606.04, ALogP 4.19, HBA 10, HBD 5, PSA 189.04, QED 0.2
Compound (SMILES): CN1CCC(N(C)c2nc(N(C)CCC#N)c3cc(Br)ccc3n2)C1
InChIKey: GCELSRXFVMFOGK-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.33, ALogP 2.88, HBA 6, HBD 0, PSA 59.29, QED 0.77
Compound (SMILES): COc1cccc(-n2cc(COc3ccc(/C=C/C(=O)O)cc3OC)nn2)c1
InChIKey: LEGYYUZEBYXXBL-VQHVLOKHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 381.39, ALogP 2.96, HBA 7, HBD 1, PSA 95.7, QED 0.6
Compound (SMILES): CN(C)C(=O)Oc1cccc(C(O)CNc2ccc(F)cc2)c1.Cl
InChIKey: NLRKSQCSXRPSQY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using S-acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 318.35, ALogP 3.03, HBA 4, HBD 2, PSA 61.8, QED 0.89
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccccc4)cccn23)cc1F.Cl
InChIKey: WYHPAUNBCZFXFA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.46, ALogP 4.78, HBA 4, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3cc(C)c(O)c(C)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: FJJJPPATPVVYKT-XUTJKUGGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 476.62, ALogP 5.33, HBA 7, HBD 2, PSA 87.58, QED 0.45
Compound (SMILES): COCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)NC4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)cc3)c2n1
InChIKey: JBAXVFHKCUHXIC-NVHWJPCESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in mouse RAW264.7 cells assessed as immunostimulatory activity by measuring increase in TNFalpha secretion incubated for 18 hrs by ELISA
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 682.64, ALogP -4.46, HBA 19, HBD 10, PSA 306.71, QED 0.08
Compound (SMILES): CC(=O)NCC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: PEWMOFOGFWGPFX-FKXUSIRCSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 151.27 nM (pChEMBL 6.820000171661377)
Descriptors: MW 532.61, ALogP 0.68, HBA 6, HBD 3, PSA 137.21, QED 0.34
Compound (SMILES): CN(C(=O)c1ccc(C(F)(F)F)cc1)C1CCN(C(=O)c2ccccc2Nc2ccnn2C)CC1
InChIKey: AWSDDUNNGCDAHC-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of SMO D473H mutant receptor (unknown origin) assessed as inhibition of SAG-induced Hh signaling pathway by Gli luciferase reporter cell-based assay
Measurement: IC50 = 1328 nM (pChEMBL 5.880000114440918)
Descriptors: MW 485.51, ALogP 4.56, HBA 5, HBD 1, PSA 70.47, QED 0.58
Compound (SMILES): CC(C)c1cc(-c2nnn(CC(=O)O)c2-c2cccc(S(C)(=O)=O)c2)c(O)cc1O
InChIKey: DTVRQHSPACBRRV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in presence of 1-FITC3 probe by fluorescence polarization assay
Measurement: IC50 = 173.14 nM (pChEMBL 6.760000228881836)
Descriptors: MW 431.47, ALogP 2.63, HBA 8, HBD 3, PSA 142.61, QED 0.54
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCN3CCN(CCCCC4CCN(CC(=O)N5c6ccccc6NC(=O)c6ccccc65)CC4)CC3)c3ccccc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KGOBQPRGWBIPOA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1105.5
Compound (SMILES): N#CC1CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1
InChIKey: ZJIPUHBJFPJUGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 386.42, ALogP 2.34, HBA 6, HBD 1, PSA 103.39, QED 0.74
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(C)n(-c3ccccc3)c2C)c(=O)[nH]1
InChIKey: RTVHEHWDLWSVKC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human EZH2 using core histone as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 349.43, ALogP 3.33, HBA 3, HBD 2, PSA 66.89, QED 0.76
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC(N4CCCCC4)C3)cnc12
InChIKey: PZGLNMPUBXIDMH-OAHLLOKOSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by calcium 6 dye-based FLIPR assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 445.4, ALogP 4.73, HBA 6, HBD 0, PSA 50.08, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(/C(=N\N2CCCC2)C(=O)Nc2nccs2)cc1
InChIKey: QRBSYDWCVFAQEM-XMHGGMMESA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 378.48, ALogP 1.99, HBA 7, HBD 1, PSA 91.73, QED 0.8
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCN3CCN(CCCCC4CCN(CC(=O)N5c6ccccc6NC(=O)c6ccccc65)CC4)CC3)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VOPGEUVVFSVDCS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1185.57
Compound (SMILES): COc1ccc(C(=O)N2[C@H](C)CN(C(=O)c3ccc4nc[nH]c4c3)C[C@H]2C)c(F)c1
InChIKey: QTWYNBKXCSDQOJ-ZIAGYGMSSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 410.45, ALogP 3.09, HBA 4, HBD 1, PSA 78.53, QED 0.72
Compound (SMILES): Cc1cccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccccn4)C3)n2-c2ccccc2F)n1
InChIKey: FAAVFGPJNCDFEN-QAQDUYKDSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.47, ALogP 3.85, HBA 6, HBD 1, PSA 85.59, QED 0.52
Compound (SMILES): CC(C)CCn1c2c(c3c(O)cc(O)cc31)CCn1c-2nc2ccccc2c1=O
InChIKey: AWQWORNBPXKLGA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 389.46, ALogP 4.03, HBA 6, HBD 2, PSA 80.28, QED 0.55
Compound (SMILES): C#CCOc1ccc2nc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1
InChIKey: KTJVFGFFGBYFSS-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 412.47, ALogP 4.79, HBA 5, HBD 1, PSA 68.29, QED 0.37
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OC3CN(CCCCl)C3)cc2F)N1CC(C)(C)F
InChIKey: SQYHHMZOJJIRII-XGCWNURASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 520.04, ALogP 6.22, HBA 3, HBD 1, PSA 31.5, QED 0.36
Compound (SMILES): O=C(O)CCC12CCC(OCc3cc(F)cc(Oc4ccccc4)c3)(CC1)CC2
InChIKey: ZGDCARWLVHETLD-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 (unknown origin)
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 398.47, ALogP 6.09, HBA 3, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c(C(=O)NCc3ccccc3)c2)CC1
InChIKey: GALFJEHBNLJYEO-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of SIRT6 (unknown origin) using Ac-RYQK(Ac)-AMC as substrate by Fluor de Lys assay
Measurement: IC50 = 17530 nM (pChEMBL 4.760000228881836)
Descriptors: MW 354.41, ALogP 2.28, HBA 5, HBD 1, PSA 78.72, QED 0.66
Compound (SMILES): CC(C)c1cc(-c2nnn(CC(N)=O)c2-c2ccc3c(c2)OCCO3)c(O)cc1O
InChIKey: CTKQWHLSMCQCCY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in presence of 1-FITC3 probe by fluorescence polarization assay
Measurement: IC50 = 133.78 nM (pChEMBL 6.869999885559082)
Descriptors: MW 410.43, ALogP 2.4, HBA 8, HBD 3, PSA 132.72, QED 0.59
Compound (SMILES): CNC(=O)c1nc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C1CCCC1
InChIKey: KXQTXSQWNIVQDX-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant human His/FLAG-tagged WDR5 (22 to 334 residues) expressed in Escherichia coli expression system using FITC-AHx-SEEEIDVVSV as substrate by fluorescence polarization assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 477.77, ALogP 3.28, HBA 6, HBD 3, PSA 113.32, QED 0.61
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2\N(CCCCCC(=O)NCCCCCCNc3c(NCCCOc4cccc(CN5CCCCC5)c4)c(=O)c3=O)c3cc(S(=O)(=O)O)ccc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GRKGMBXLTYRDJR-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in baculovirus infected Sf9 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 1109.47
Compound (SMILES): CC(C)Oc1cc(N2CCOCC2)nc2cnccc12
InChIKey: BNNUTIYKTPRRLT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 273.34, ALogP 2.25, HBA 5, HBD 0, PSA 47.48, QED 0.86
Compound (SMILES): CCCCn1cc(NC(=O)CCc2ccc3c(Cl)c(O)ccc3c2)c(C(=O)O)n1
InChIKey: WWJPEYQTIBPZDB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from GRP109A receptor (unknown origin) expressed in 293-EBNA cell membranes by liquid scintillation analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 415.88, ALogP 4.46, HBA 5, HBD 3, PSA 104.45, QED 0.5
Compound (SMILES): COc1cccc(Cn2cnc3cc(-c4ccc5[nH]ncc5c4)ccc3c2=O)c1
InChIKey: ZXBDPMWCZVSEDX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 = 3106 nM (pChEMBL 5.510000228881836)
Descriptors: MW 382.42, ALogP 4, HBA 5, HBD 1, PSA 72.8, QED 0.51
Compound (SMILES): COc1ncc2cc1S(=O)(=O)NCCCCN(C)C(=O)c1ccc3c(c1)N2CCO3
InChIKey: HMXOCLBYZWZNTG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 432.5, ALogP 1.76, HBA 7, HBD 1, PSA 101.07, QED 0.73
Compound (SMILES): CS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)c(F)cc3F)O[C@@H]1C(F)(F)F)C2
InChIKey: NIVAGONUJKAVTN-SVGFKBNWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 incubated for 15 mins using Gly-Pro-7-AMC substrate
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 484.42, ALogP 2.21, HBA 7, HBD 1, PSA 90.45, QED 0.53
Compound (SMILES): O=c1c2ccccc2nc2n1CCc1c-2[nH]c2cc(O)cc(O)c12
InChIKey: PIPDPBKJYMMISP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 319.32, ALogP 2.51, HBA 5, HBD 3, PSA 91.14, QED 0.46
Compound (SMILES): CCCc1cn(CCCc2ccc(OCC3CCNCC3)cc2)c(-c2cc3sccc3n2C)n1
InChIKey: WRYWQFXVWLHBFW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 476.69, ALogP 6.07, HBA 6, HBD 1, PSA 44.01, QED 0.3
Compound (SMILES): Fc1ccccc1-c1cccc2c1CCC(N1CCCC1)C2
InChIKey: GSSYIKCFDYWDGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 295.4, ALogP 4.45, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OC3CN(CCCCF)C3)cc2F)N1CC(C)(C)F
InChIKey: WLQINYHCPFZHSI-KWMCUTETSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 517.61, ALogP 6.34, HBA 3, HBD 1, PSA 31.5, QED 0.27
Compound (SMILES): CC[C@@H](C)[C@@H](NC(C)C(F)F)C(=O)N1C[C@@](C)(O)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: OSRSLXKXTGQYBB-RQGJNHQESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 491.58, ALogP 2.44, HBA 6, HBD 4, PSA 120.58, QED 0.43
Compound (SMILES): Cc1cc(Oc2ccc(CC(=O)N3CCOCC3)cc2)ccc1C#N
InChIKey: QOJWBEUMAJACBY-UHFFFAOYSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to uniformly labeled 15N oxidized Escherichia coli DsbA by 1H-15N HSQC NMR spectroscopy
Measurement: Kd = 365000 nM (pChEMBL 3.440000057220459)
Descriptors: MW 336.39, ALogP 3.06, HBA 4, HBD 0, PSA 62.56, QED 0.86
Compound (SMILES): CCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2nn(CCO)cc21
InChIKey: BUBWMFHFNVBWBM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB1R expressed in HEK293 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 414.51, ALogP 2, HBA 7, HBD 3, PSA 109.38, QED 0.67
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccno2)n2c(nc3ccccc32)N1
InChIKey: BGMQGMAXBSZNDD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 1031 nM (pChEMBL 5.989999771118164)
Descriptors: MW 338.37, ALogP 3.26, HBA 7, HBD 1, PSA 82.18, QED 0.74
Compound (SMILES): CN1c2ccccc2C(=O)Nc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc21
InChIKey: AGLKBEPKKDHHKY-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.49, ALogP 3.51, HBA 7, HBD 3, PSA 93.62, QED 0.6
Compound (SMILES): NCCCN(CCc1ccccc1)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccc2ccccc2c1
InChIKey: SIPQDBCPJNBECH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 506.7 nM (pChEMBL 6.289999961853027)
Descriptors: MW 558.75, ALogP 3.95, HBA 5, HBD 2, PSA 109.73, QED 0.24