lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: HBNIKGLJQLAUBP-BVZDOOJKSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using GST-c-jun (1-221) as substrate by scintillation counter analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 2565.09
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(Cc5ccc(/C=C/C(=O)NO)cc5)c4)nc3c2)c1
InChIKey: JUJYHXQPUQKNPV-FMIVXFBMSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 607.72, ALogP 5.21, HBA 10, HBD 3, PSA 126.66, QED 0.09
Compound (SMILES): COc1ccc(Cc2sc3c(c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)CCOC3)cc1F
InChIKey: AIDPPJKMDADILI-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.53, ALogP 4.75, HBA 5, HBD 2, PSA 84.86, QED 0.52
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)nc1-c1ccc(Cn2ccnc2C(C)C)cc1
InChIKey: FIOPLWZBEHBZCZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT1 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 518.71, ALogP 5.59, HBA 8, HBD 1, PSA 103.18, QED 0.33
Compound (SMILES): O=C(O)C(=O)O.c1ccc(N2CCN(CCCc3nc4ccccc4o3)CC2)cc1
InChIKey: COZRZYCBHQXKPT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 321.42, ALogP 3.58, HBA 4, HBD 0, PSA 32.51, QED 0.72
Compound (SMILES): CCc1cc2ncc(CN3CC[C@@H](Nc4ccc(C(=O)NC)nc4)C3)cc2[nH]c1=O
InChIKey: HBJRTNJBCUCSST-QGZVFWFLSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 406.49, ALogP 1.93, HBA 6, HBD 3, PSA 103.01, QED 0.58
Compound (SMILES): Cc1nc(N)sc1-c1cccc(N/C(N)=N/C(=O)NCC(C)CCCc2ccccc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LENZIGGBMYFPCQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 450.61, ALogP 4.8, HBA 4, HBD 4, PSA 118.42, QED 0.29
Compound (SMILES): O=C(NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1ccccc1
InChIKey: GFFXYHWRWQDWTC-OUEBGFFASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Irreversible inhibition of human Cathepsin L assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 538.67, ALogP 5.34, HBA 4, HBD 2, PSA 92.34, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCC(=O)N[C@@H](CCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)C(N)=O)C(=O)NCC(C)=O
InChIKey: RHOYNFHXYHARKQ-TVBSMLCFSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Displacement of ARC-1063 fluorescent probe from recombinant human PKAC-alpha assessed as dissociation equilibrium constant preincubated for 1 hr followed by photoluminescent probe addition by time-gated luminescence intensity based assay
Measurement: Kd = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 925.15, ALogP 0.36, HBA 12, HBD 10, PSA 332.68, QED 0.03
Compound (SMILES): COc1ccc(/C=C2\N=C(Nc3ccccc3)NC2=O)cc1O
InChIKey: ZTRPXSAPSNQEEK-LCYFTJDESA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 309.32, ALogP 2.34, HBA 5, HBD 3, PSA 82.95, QED 0.76
Compound (SMILES): COCCNC(=O)[C@@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIKey: QPXXRLGYRSUOAR-HZPDHXFCSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 in human SK-OV-3 cells assessed as reduction in phosphorylation of eIF2alpha by cellular assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 510.4, ALogP 3.47, HBA 8, HBD 2, PSA 106.85, QED 0.37
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCN1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: CCWRGXPYLBVSPB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 418.37, ALogP 4.48, HBA 3, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4cccc(C)c4[nH]3)C[C@H]2C)n1
InChIKey: CVSQNBQDYIPMCX-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 in human venous blood assessed as receptor internalization measured for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 518.57, ALogP 3.96, HBA 8, HBD 1, PSA 95.83, QED 0.44
Compound (SMILES): N#Cc1ccc2c(c1)CCC2Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: VSRXOADFBGFEDH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 351.41, ALogP 4.6, HBA 4, HBD 2, PSA 77.39, QED 0.57
Compound (SMILES): CCCCCCCCc1ccc(C(=O)Nc2ccc(OC)cc2C(=O)O)cc1
InChIKey: KTYYPWQXGNKUDD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Binding affinity to recombinant human N-terminal MBP tagged/C-terminal His-tagged human PLK3-PBD (335 to 646 residue) expressed in Escherichia coli expression system using GPLATS[pT]PKNG as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 383.49, ALogP 5.55, HBA 3, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(NC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1
InChIKey: PVRVKAMGYYHFJO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr in the presence of deoxy-oligonucleotide by ELISA analysis relative to control
Measurement: IC50 = 506.5 nM (pChEMBL 6.289999961853027)
Descriptors: MW 622.63, ALogP 5.03, HBA 5, HBD 3, PSA 127.5, QED 0.24
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)CC1
InChIKey: VPENZQXYETWNTQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type EGFR (695 to end residues) expressed in baculovirus-infected Sf9 cells using poly (4:1 Glu,Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 359.33 nM (pChEMBL 6.449999809265137)
Descriptors: MW 478.62, ALogP 3.74, HBA 8, HBD 1, PSA 73.83, QED 0.54
Compound (SMILES): Brc1ccc(/N=N/Nc2ccc(Br)cc2)cc1
InChIKey: ZGLNQXMMFSBMRV-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 355.03, ALogP 5.32, HBA 2, HBD 1, PSA 36.75, QED 0.59
Compound (SMILES): Cc1cc(Nc2ncnc3ccc(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cc2nncn2cn1
InChIKey: LYIUENVBACZSCL-TYOLEZHBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in Sf21 insect cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 521.59, ALogP 4.5, HBA 10, HBD 2, PSA 122.46, QED 0.3
Compound (SMILES): Cc1cc(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)ccc4Oc4c(C)cc(F)cc4C)c3o2)cc(C)c1OCCCO
InChIKey: ZEAISNICLHBULL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 599.7, ALogP 7.62, HBA 7, HBD 2, PSA 94.06, QED 0.17
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@@H]2CCC[C@@H](O)C2)C(=O)C32CC2)cc1
InChIKey: AKQOBHZKBDHWQI-HUUCEWRRSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in human COV318 cells incubated for overnight in presence of human whole blood by HTRF assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 443.53, ALogP 1.81, HBA 7, HBD 3, PSA 124.52, QED 0.64
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2cccc(N(C)C(=O)c3ccccc3)c2c1
InChIKey: MEFWUBSRJLRTEK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin)
Measurement: EC50 = 1949 nM (pChEMBL 5.710000038146973)
Descriptors: MW 593.71, ALogP 6.29, HBA 5, HBD 1, PSA 96.02, QED 0.23
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1F)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: MHUCANNVWPKKSW-ZGFBMJKBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Agonist activity at KOR in guinea pig brain membranes assessed as stimulation of [35S]GTPgammaS binding measured after 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 598.72, ALogP 0.33, HBA 6, HBD 8, PSA 218.31, QED 0.07
Compound (SMILES): Cc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@@H]1CN(C)C[C@H]1F)c(=O)n2C
InChIKey: DRERCWQPCPCMRM-RDTXWAMCSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using EPPLSQEAFADLWKK peptide as substrate preincubated with compound for 30 mins followed by substrate addition and further incubated for 40 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 407.45, ALogP 2.55, HBA 8, HBD 1, PSA 80.87, QED 0.56
Compound (SMILES): CCCNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: FFKCJGZNWZGUOO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using fluorogenic HDAC substrate 3 measured after 30 mins by fluorimetry
Measurement: IC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 435.92, ALogP 4.18, HBA 7, HBD 3, PSA 110.75, QED 0.3
Compound (SMILES): O=c1cc(Cn2c[n+](CCCCCn3c[n+](Cc4cc(=O)oc5cc(O)ccc45)c4ccccc43)c3ccccc32)c2ccc(O)cc2o1.[Cl-].[Cl-]
InChIKey: LLPXYTACUQJHCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 by stopped flow CO2 hydrase assay
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 654.72, ALogP 5.76, HBA 8, HBD 2, PSA 118.5, QED 0.11
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1cccc(-c2ccccc2)c1
InChIKey: UPJXJSJQGXMKHH-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma kallikrein assay: Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Stürzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human plasma kallikrein (Protogen) was incubated at 37° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 423.56, ALogP 5.21, HBA 3, HBD 2, PSA 60.05, QED 0.43
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1nnc(C)n1-2
InChIKey: GTOBFJHFOZIFFU-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 316.34, ALogP 3.05, HBA 4, HBD 0, PSA 43.07, QED 0.65
Compound (SMILES): CC1(C)COc2cc3ccccc3cc2C1N
InChIKey: AJBONZYMOGEYNY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE assessed as inhibitory constants for binding the free enzyme using S-butyrylthiocholine iodide as a substrate by Cornish-Bowden plot analysis
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 227.31, ALogP 3.26, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): COc1ccc(-c2cn3ccc(N(C)C)cc3n2)c(OC)c1
InChIKey: FUTGUOGUAWKQNY-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue hTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation preincubated with compound for 1 hrs followed by CL264 addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 297.36, ALogP 3.08, HBA 5, HBD 0, PSA 39, QED 0.74
Compound (SMILES): CC(C)(N)CNc1nn2c(-c3ccc(F)cc3F)cnc2s1
InChIKey: ZJKIGHOTHYACFW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by Qpatch-clamp method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 323.37, ALogP 2.89, HBA 6, HBD 2, PSA 68.24, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: OQUAVYAQRUPYHA-YQIYYRDPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as reduction in cAMP accumulation incubated for 2 hrs under dark condition by LANCE cAMP assay
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 3307.72
Compound (SMILES): OC[C@@H]1Cc2ccc(Cl)cc2[C@H](c2cccc(F)c2)N1
InChIKey: HKPNVLQWPJGTBI-HOCLYGCPSA-N
Target: Transient receptor potential cation channel subfamily M member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD43
Assay: Agonist activity at human TRPM4 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit by measuring membrane potential by FLIPR assay
Measurement: EC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 291.75, ALogP 3.08, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): CCc1cc2ncc(CN3CC4CN(c5ccc(C(=O)NC)nc5)CC4C3)cc2[nH]c1=O
InChIKey: SQDLSZSGNSLBEQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 432.53, ALogP 1.81, HBA 6, HBD 2, PSA 94.22, QED 0.64
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P@@](=O)(S)O[C@@H]2C3)c(=O)[nH]1
InChIKey: GRJIDBKGKNYEKX-XVDGOSNOSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from wild type human STING incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 690.55, ALogP 0.56, HBA 19, HBD 6, PSA 268.96, QED 0.12
Compound (SMILES): Cn1nc(NC(=O)CNc2ccccc2)c2cc(Nc3ccccc3)ncc21
InChIKey: LABUOQVBWAXPSG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to wild type A3R (unknown origin) expressed in Flp-In-CHO cells assessed as dissociation constant by by Schild analysis
Measurement: Kd = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 372.43, ALogP 3.76, HBA 6, HBD 3, PSA 83.87, QED 0.48
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)NCC1CCN(Cc2ccccc2)CC1
InChIKey: LCZPCAYSLMBKLO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated with enzyme for 10 mins followed by substrate addition for 2 hrs by fluorometric analysis
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 383.45, ALogP 3, HBA 5, HBD 1, PSA 84.71, QED 0.56
Compound (SMILES): C=CCOc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2
InChIKey: ZCZBXXOVQHAJGU-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 381.47, ALogP 4.03, HBA 5, HBD 0, PSA 40.16, QED 0.71
Compound (SMILES): CNC(=O)[C@@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIKey: OKOAXHQDKOTOAK-ZIAGYGMSSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 in human SK-OV-3 cells assessed as reduction in phosphorylation of eIF2alpha by cellular assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 466.34, ALogP 3.45, HBA 7, HBD 2, PSA 97.62, QED 0.48
Compound (SMILES): Cc1cnn(Cc2ccc(Cn3c(C)cc(C(=O)NCc4ccc(CN)cc4)c3C)cc2)c1
InChIKey: ZQYKZHHAAMTVKK-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: KLK1 assay: KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Stürzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human KLK1 (Callbiochem) was incubated at 37° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.58, ALogP 4.1, HBA 5, HBD 2, PSA 77.87, QED 0.43
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCCN4CCOCC4)cc1c23
InChIKey: VKCWLVSRCZEZGF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BchE using S-butyryl thiocholine iodide as substrate incubated for 10 mins followed by substrate addition measured at 0 to 180 secs by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.47, ALogP 3.94, HBA 5, HBD 0, PSA 51.66, QED 0.47
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(OC)c4)nc(C#Cc4cccs4)nc31)[C@H](O)[C@@H]2O
InChIKey: BSNRNEQWNOXCPH-CIZVZKTGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I] N6-4-amino-3-iodobenzyl adenosine 5-N-methyluronamide from mouse A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 560.64, ALogP 1.69, HBA 11, HBD 5, PSA 154.65, QED 0.21
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cccc(/N=N/c4cnc5[nH]ccc5c4)c3)cc2C(F)(F)F)CC1
InChIKey: ONBFBSIEXZMYQS-XAHDOWKMSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) by DiscoverX KINOMEscan assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 521.55, ALogP 6, HBA 6, HBD 2, PSA 88.98, QED 0.3
Compound (SMILES): O=C(Cc1ccc2cc[nH]c2c1)Nc1cccc(O)c1
InChIKey: UOBOMCZZCHPHBU-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 THP-1 cells assessed as reduction in IL-1beta release in supernatant pretreated for 30 mins followed by nigericin stimulation and measured after 30 mins by ELISA
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 266.3, ALogP 3.05, HBA 2, HBD 3, PSA 65.12, QED 0.68
Compound (SMILES): FCCCN1CC(Nc2ccc(Oc3c(-c4ccc(F)cc4CC(F)(F)F)sc4c3ccc3[nH]ncc34)cc2)C1
InChIKey: ZKZAPGUUDGKQAJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha expressed in HEK293/Gal4 cells incubated for 24 hrs in presence of estradiol by luciferase reporter gene assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 572.6, ALogP 7.94, HBA 5, HBD 2, PSA 53.18, QED 0.18
Compound (SMILES): COc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2C2CC2)c1F
InChIKey: NFLOZDGNLCLQAJ-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory Activity In Vitro Assay: KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 486.55, ALogP 4.1, HBA 6, HBD 1, PSA 78.15, QED 0.39
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(=O)N4CCCC4)cc3)c21
InChIKey: XEOSMOXXYGCQLD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human PBMC assessed as inhibition of IL-12-stimulated phosphorylation of STAT4 measured by immunoblotting method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 434.45, ALogP 4.25, HBA 4, HBD 2, PSA 74.33, QED 0.64
Compound (SMILES): Cc1cccc2c(=O)[nH]c(CS[C@H]3CC[C@H](O)CC3)nc12
InChIKey: OSFGFBLRIXHPSO-HAQNSBGRSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Enzymatic Inhibition Assay: Enzymatic inhibition of PARP14 was measured using a dissociation-enhanced lanthanide fluorescence immunoassay (DELFIA) monitoring the auto-modification of PARP14 by biotinylated nicotinamide adenine dinucleotide (biotin-NAD). 1 μL of a dose response curve of each test compound was spotted in 384-well nickel-coated white microplates (Thermo) using a Mosquito (TTP Labtech). Reactions were performed in a 50 μL volume by adding 40 μL of PARP14 in assay buffer (20 mM HEPES pH==8, 100 mM NaCl, 0.1% bovine serum albumin, 2 mM DTT and 0.002%0 Tween20), incubating with test compound at 25° C. for 30 min, then adding 10 μL of biotin-NAD (Biolog). The final concentrations of PARP14 and biotin-NAD are 50 nM and 3 μM, respectively. Reactions proceeded at 25° C. for 3 h, then were quenched with 5 μL of 10 mM unmodified nicotinamide adenine dinucleotide (Sigma-Aldrich). The quenched reactions were washed 3 times with 100 μL of TBST wash buffer (50 mM Tris-HCl, 150 mM NaCl and 0.1% Tween20). Next, to the washed and dried plate was added 25 μL of DELFIA Europium-N1 streptavidin (Perkin Elmer) diluted in DELFIA assay buffer (Perkin Elmer). After a 30 min incubation at 25° C., the plate was washed 5 times with TBST wash buffer. Finally, 25 μL of DELFIA enhancement solution was added. After a 5 min incubation the plate was read on an Envision platereader equipped with a LANCE/DELFIA top mirror (Perkin Elmer) using excitation of 340 nm and emission of 615 nm to measure the amount of Europium present in each well, informing on the amount of biotin-NAD that was transferred in the automodification reaction.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 304.42, ALogP 2.77, HBA 4, HBD 2, PSA 65.98, QED 0.91
Compound (SMILES): CN(C)S(=O)(=O)[C@]1(C)CC[C@@](CF)(c2cc(-c3ccc(F)cn3)ccc2F)N=C1N
InChIKey: DWWOHBLDOWLPGV-WOJBJXKFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 440.49, ALogP 2.99, HBA 5, HBD 1, PSA 88.65, QED 0.77
Compound (SMILES): Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccco5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1
InChIKey: SMGLZNARGHUEDP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Binding affinity to human USP7 (208 to 560 residues) by SPR method
Measurement: Kd = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 559.07, ALogP 4.2, HBA 9, HBD 2, PSA 115.34, QED 0.31
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc(C(C)(C)O)nc4)CC3)cc2[nH]c1=O
InChIKey: AKGAPIJDXHPECB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 407.52, ALogP 2.43, HBA 6, HBD 2, PSA 85.35, QED 0.68
Compound (SMILES): CCOc1nn2c(-c3cncc(C(=O)NC)c3)cnc2cc1-c1cnn(C)c1
InChIKey: ODDSHPMWZALCDN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 377.41, ALogP 1.95, HBA 8, HBD 1, PSA 99.23, QED 0.57
Compound (SMILES): COc1cc2ncnc3c2cc1OCCCCCCOc1c(Cl)cccc1N3
InChIKey: COAYBDMLAMVFJQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) Del19 mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 3034 nM (pChEMBL 5.519999980926514)
Descriptors: MW 399.88, ALogP 5.37, HBA 6, HBD 1, PSA 65.5, QED 0.59
Compound (SMILES): Cc1ccc(CC(=O)O)cc1OCCC1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: WWMKSYGAMJOHCB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-fused human PPARgamma expressed in CHO cells co expressing pG5-Luc reporter
Measurement: EC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 444.98, ALogP 5.57, HBA 5, HBD 1, PSA 62.66, QED 0.52
Compound (SMILES): COc1ncc(C)cc1Nc1ncnc2[nH]ccc12
InChIKey: IERFUBLNJBCLJR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Binding affinity to Mnk2 (unknown origin)
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 255.28, ALogP 2.41, HBA 5, HBD 2, PSA 75.72, QED 0.75
Compound (SMILES): O=C(c1cccc(O)c1)N1CCC(Cc2cccc(Oc3ncccc3C(F)(F)F)c2)CC1
InChIKey: IWOVEUVMNCAQLT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.46, ALogP 5.69, HBA 4, HBD 1, PSA 62.66, QED 0.54
Compound (SMILES): O=C(Nc1cnn(C2CCNCC2)c1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIKey: KXKUHKCYNREALC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 phosphorylation in human HeLa cells incubated for 1 hr by Western blot densitometry analysis
Measurement: IC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 450.3, ALogP 4.06, HBA 5, HBD 3, PSA 91.81, QED 0.4
Compound (SMILES): Cc1cc2ncccc2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: LOQIJPHCNFJJTO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using EPPLSQEAFADLWKK peptide as substrate preincubated with compound for 30 mins followed by substrate addition and further incubated for 40 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 390.45, ALogP 3.08, HBA 8, HBD 1, PSA 86.86, QED 0.58
Compound (SMILES): C[C@H](NC(=O)CCN(C)CC/C=C1\c2ccccc2COc2ccccc21)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCCC(=O)N[C@@H](CCCn1cc(COc2ccc(/C=C/C3=[N+]4C(=Cc5ccc(-c6cccs6)n5[B-]4(F)F)C=C3)cc2)nn1)C(N)=O
InChIKey: BOWLBAFOJQGXRT-IJFNKIATSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1191.18
Compound (SMILES): Nc1nc(Nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2cc[nH]c2n1
InChIKey: RHCUPCBYUFBEPI-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 385.35, ALogP 5.09, HBA 5, HBD 3, PSA 88.85, QED 0.46
Compound (SMILES): COCCNC(=O)[C@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)CC1
InChIKey: IWVVZFQJAAIFCX-WOVMCDHWSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 in human SK-OV-3 cells assessed as reduction in phosphorylation of eIF2alpha by cellular assay
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 524.42, ALogP 3.86, HBA 8, HBD 2, PSA 106.85, QED 0.35
Compound (SMILES): COC(=O)c1cc(O)c2ccc(NC(=O)NCCCCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2c1
InChIKey: YPDKIXXYOHVHBD-VBHAUSMQSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of human full length recombinant GST his-tagged PRMT3 (2 to 531 residues) using histone H4 as substrate incubated for 20 mins in presence of [3H]-SAM by radioisotope-based filter assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 650.7, ALogP 1.17, HBA 13, HBD 9, PSA 254.88, QED 0.05
Compound (SMILES): COc1ccc(Cl)c([C@@H](C)NC(=O)N2CCN(c3ccncc3F)C[C@H]2C)c1
InChIKey: AMENJZSFYJIYDH-ZIAGYGMSSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Inhibition of full length recombinant N-terminal GST-tagged human PKG expressed in baculovirus infected Sf9 insect cells using RSK as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 406.89, ALogP 3.86, HBA 4, HBD 1, PSA 57.7, QED 0.84
Compound (SMILES): CC(C)(C)Cc1nnc(Cc2c[nH]c3cc(F)ccc23)n1CCCc1c[nH]cn1
InChIKey: BMDUPTCQDDHGDE-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 77.7 nM (pChEMBL 7.110000133514404)
Descriptors: MW 394.5, ALogP 4.43, HBA 4, HBD 2, PSA 75.18, QED 0.49
Compound (SMILES): O=C1CCC(c2ccc([C@H]3CN[C@@H](C(=O)N4Cc5ccccc5C4)C3)cc2)N1
InChIKey: QYWYWEPCVUPBBK-GIBKCMNESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant C-terminal FLAG-tagged human HDAC2 expressed in baculovirus-infected Sf9 cells measured for 2 hrs by fluorescence-based assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 375.47, ALogP 2.63, HBA 3, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): Cc1cc(NC(C)(C)c2ccc(F)cc2)n2ncc(-c3ccccn3)c2n1
InChIKey: MRWKUDFZUARGPI-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Positive allosteric activity at human GPR39 receptor expressed in CHO cells assessed as increase in zn2+ induced ca2+ flux
Measurement: EC50 > 27100 nM (pChEMBL 4.566999912261963)
Descriptors: MW 361.42, ALogP 4.59, HBA 5, HBD 1, PSA 55.11, QED 0.58
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cc2)CC1
InChIKey: UXEWCQUEOJJYLF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 526.47, ALogP 3.94, HBA 8, HBD 2, PSA 108.63, QED 0.47
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(CC1CCCO1)C2=O
InChIKey: NPARGIPVMVHJIR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 437.47, ALogP 3.94, HBA 6, HBD 0, PSA 77.69, QED 0.58
Compound (SMILES): CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3cccc(CN)c3)c2)CC1
InChIKey: JASIWQPRQIUEHP-LJAQVGFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity to bovine thrombin assessed as inhibition constant using tosyl-Gly-Pro-Arg-AMC as substrate
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 633.82, ALogP 3.07, HBA 6, HBD 6, PSA 183.5, QED 0.15
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2c(c1)C(N(C)C(=O)Cc1ccccc1)CCC2
InChIKey: FCIJDCSSCKRINT-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin)
Measurement: EC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 611.76, ALogP 5.94, HBA 5, HBD 1, PSA 96.02, QED 0.25
Compound (SMILES): CSCC[C@@H](C(=O)N1CCC[C@H]1C(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: CIOUXWQXQFITHV-QBOWUWCZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 990.17, ALogP -0.05, HBA 13, HBD 8, PSA 335.9, QED 0.05
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSCc2ccc(cc2)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: UYOAPGITMAMCFT-RQTVHLMQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1R expressed in HEK293 cells by competitive binding assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1107.38
Compound (SMILES): O=S(=O)(c1ccccc1OC(F)(F)F)N1Cc2ccccc2COC[C@H]1Cc1ccccc1
InChIKey: HRQHCNCFSKMLTA-OAQYLSRUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of ROR gamma (unknown origin) by FRET analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 477.5, ALogP 4.92, HBA 4, HBD 0, PSA 55.84, QED 0.52
Compound (SMILES): O=C1O[C@]2(CCN(C(=O)C3(c4ccncc4)CC3)C2)c2ccccc21
InChIKey: YYIAYXMANDNDOT-FQEVSTJZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human11beta-HSD1 in human PBMC cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 334.38, ALogP 2.41, HBA 4, HBD 0, PSA 59.5, QED 0.79
Compound (SMILES): CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O
InChIKey: OTVJNMGRFHZVRL-VIFPVBQESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH in MOLM-13 AML cells
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 521.83, ALogP 3.45, HBA 8, HBD 2, PSA 111.27, QED 0.46
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1n[nH]c2ccc(OC(C)c3c(Cl)ccc(F)c3Cl)cc12
InChIKey: CVYREESQZZUSLX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 25 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.35, ALogP 7.02, HBA 4, HBD 3, PSA 79.04, QED 0.19
Compound (SMILES): O=C(O)c1ccc(OCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cn[nH]c2)cc1
InChIKey: OPIGXBQPAXXYLU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as N-terminal biotinylated PGC1a coactivator peptide recruitment by TR-FRET assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 463.8, ALogP 5.68, HBA 5, HBD 2, PSA 101.24, QED 0.38
Compound (SMILES): CC1=C(C(=O)O[C@H](C)c2ccccc2)C(c2ccc3c(cnn3C)c2)C(C(=O)O[C@H](C)c2ccccc2)=C(C)N1
InChIKey: MINIPTTTZPEEKT-DHIUTWEWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 [3H]-cAMP as substrate measured for 15 mins by liquid scintillation counter method
Measurement: IC50 = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 535.64, ALogP 6.42, HBA 7, HBD 1, PSA 82.45, QED 0.28
Compound (SMILES): O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccccc1
InChIKey: GIZJWWQFOGQPRY-MIPYOGIXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from KOP (unknown origin) stably expressed in CHO cell membrane incubated for 90 mins by scintillation counter analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28
Compound (SMILES): O=C(CCCCCCn1c(C(=O)NC2C3CC4CC(C3)CC2C4)cc2cc(Cl)ccc21)NO
InChIKey: FLACARWBNZHXPZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 6.84 nM (pChEMBL 8.15999984741211)
Descriptors: MW 472.03, ALogP 5.31, HBA 4, HBD 3, PSA 83.36, QED 0.26
Compound (SMILES): CCCCn1nc(C(=O)N[C@H](C(N)=O)C(C)C)c2ccccc21
InChIKey: VFXALYBYKXYUIQ-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 316.41, ALogP 2.08, HBA 4, HBD 2, PSA 90.01, QED 0.82
Compound (SMILES): N.N.O=C(O)c1cc(-c2ccc(CN(Cc3ccccc3)Cc3ccc(-c4ccc(O)c(C(=O)O)c4)o3)o2)ccc1O
InChIKey: JLHIULJMKCWQDF-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of N-terminal His-tagged mouse recombinant glycolate oxidase expressed in Escherichia coli BL21 (DE3) cells using glycolate as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 539.54, ALogP 6.22, HBA 7, HBD 4, PSA 144.58, QED 0.16
Compound (SMILES): Cc1nc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: LHMJTCJXGOQGEX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 477.42, ALogP 4.46, HBA 8, HBD 2, PSA 87.38, QED 0.52
Compound (SMILES): CCCCOC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: GRJOSQMHEFQOPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 355.44, ALogP 2.49, HBA 7, HBD 2, PSA 111.38, QED 0.58
Compound (SMILES): CCC(C)/C=C(\C)c1cc2c(cn1)C(=O)C1=C(N)C(=O)C(OC)=CC1=C2
InChIKey: ORJXCDLCLGEZHH-WUXMJOGZSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of human constitutive proteasome subunit beta type-2 in human erythrocytes using fluorogenic substrate by UV-spectrometry
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 350.42, ALogP 3.44, HBA 5, HBD 1, PSA 82.28, QED 0.9
Compound (SMILES): CCO/N=C1/c2ccccc2-c2nc(C#N)c(C#N)nc21
InChIKey: VKVAJBRQGBRHIK-ZHZULCJRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6-tagged USP8 (unknown origin) catalytic domain (734 to 1110 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as deubiquitinating activity using ubiquitin-rhodamine -110 as substrate incubated for 30 mins followed by substrate addition measured after 30 mins by ubiquitin-rhodamine-110 based fluorometric assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 275.27, ALogP 1.99, HBA 6, HBD 0, PSA 94.95, QED 0.67
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1)c1scnc1C
InChIKey: IOGOXIFSMAQQPS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using kemptide acetate as substrate measured after 30 mins by kinase-glo luminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 524.59, ALogP 6.73, HBA 10, HBD 2, PSA 111.15, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: GZPJTAPYQVRUBV-BGICEXLCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1190.54
Compound (SMILES): COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCc1cnc[nH]1)=NO2
InChIKey: FAFYRYIJAJPCTK-GOEBONIOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE using butyrylthiocholine as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.15, ALogP 1.88, HBA 6, HBD 3, PSA 108.83, QED 0.53
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1C[C@H]2CC[C@@H](C1)N2c1ncnc2c1[C@H](C)OC(=O)N2)c1ccc(Cl)cc1
InChIKey: NDWJXNZFXDTBIZ-KCUHQSDYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant AKT2 (120 to 481 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 499.02, ALogP 3.71, HBA 7, HBD 2, PSA 99.69, QED 0.63
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2C3)c(=O)[nH]1
InChIKey: ORKZWLYGEWFCFP-IVDUXIMJSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from wild type human STING incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 658.42, ALogP -1.31, HBA 19, HBD 6, PSA 309.42, QED 0.14
Compound (SMILES): CCNNC(=O)c1ccc(Cn2c3ccccc3c3ccncc32)cc1
InChIKey: OHOWFTHEIHFLSR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 344.42, ALogP 3.49, HBA 4, HBD 2, PSA 58.95, QED 0.54
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc([N+](=O)[O-])c(NCc4cccnc4)c3)cc2)cc(C)c1Cl
InChIKey: JQEOFRJWZCOVOW-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 731.62, ALogP 7.83, HBA 10, HBD 2, PSA 158.35, QED 0.1