lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(O)CC)cccn2c1Cc1cccc(Cl)c1
InChIKey: ZOMIAIWKGIQHOO-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA phospholipase A2 incubated for 30 mins by automatic plate reader analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 428.92, ALogP 3.56, HBA 5, HBD 2, PSA 94.03, QED 0.4
Compound (SMILES): O=C(CN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: FZTKWZVTJXGKIH-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of Mycobacterium tuberculosis Eis assessed as Eis-mediated kanamycin acetylation preincubated for 10 mins followed by substrate addition and measured for 2 to 5 mins using acetyl-CoA as substrate in presence of kanamycin by UV-Vis spectroscopy analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 347.82, ALogP 3.65, HBA 3, HBD 1, PSA 40.54, QED 0.86
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Displacement of [3H]-HS665 from KOR in guinea pig brain membranes
Measurement: Ki = 4.35 nM (pChEMBL 8.359999656677246)
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 in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
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: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human full-length C-terminal His-tagged HDAC8 expressed in baculovirus infected Sf9 insect cell using fluorogenic HDAC class 2a substrate measured after 30 mins by fluorimetry
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 by stopped flow CO2 hydrase assay
Measurement: IC50 = 99000 nM (pChEMBL 4)
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: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
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-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
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 using S-butyrylthiocholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 227.31, ALogP 3.26, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): c1ccc2c(c1)CCC2CCN(CCCc1c[nH]c2ccccc12)CCC1CCCCCC1
InChIKey: PJDHJUINRQMJDU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 442.69, ALogP 7.88, HBA 1, HBD 1, PSA 19.03, QED 0.32
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccccc1OCC(F)(F)F
InChIKey: USEMIVGHIKZZTN-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cells in presence of BAM8-22 by Fluo4-dye based FLIPR assay
Measurement: EC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 436.84, ALogP 4.3, HBA 4, HBD 2, PSA 84.5, QED 0.68
Compound (SMILES): COc1ccc(-c2cn3ccc(N(C)C)cc3n2)c(OC)c1
InChIKey: FUTGUOGUAWKQNY-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
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: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human Haspin kinase domain using histone H3 biotin peptide as substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 90 mins by luminescence based analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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: Binding affinity to human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 incubated for 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 291.75, ALogP 3.08, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): C[C@@H](Oc1ccc(-c2cc3c(C4=CCNCC4)ncnc3[nH]2)cc1)c1ccccc1
InChIKey: VLMCQFYFLOLDQX-QGZVFWFLSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 396.49, ALogP 5.14, HBA 4, HBD 2, PSA 62.83, QED 0.49
Compound (SMILES): CCc1cc2ncc(CN3CC4CN(c5ccc(C(=O)NC)nc5)CC4C3)cc2[nH]c1=O
InChIKey: SQDLSZSGNSLBEQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
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 human STING HAQ variant incubated for 2 hrs by scintillation counting method
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 690.55, ALogP 0.56, HBA 19, HBD 6, PSA 268.96, QED 0.12
Compound (SMILES): O=C(Cn1ccc2ccccc21)Nc1cccc(O)c1
InChIKey: OVYHMWJITUVQFQ-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/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.3, ALogP 2.99, HBA 3, HBD 2, PSA 54.26, QED 0.77
Compound (SMILES): CC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCc2cccc(n2)CSC[C@H](NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1
InChIKey: JTTYNOYKHUQWMN-PVEGFDORSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK7 (30 to 253 residues) transfected in CHO cells assessed as inhibition constant using KHLY-pNA as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 996.27, ALogP 0.84, HBA 14, HBD 9, PSA 277.36, QED 0.15
Compound (SMILES): Cn1nc(NC(=O)CNc2ccccc2)c2cc(Nc3ccccc3)ncc21
InChIKey: LABUOQVBWAXPSG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at wild type A3R (unknown origin) expressed in Flp-In-CHO cells assessed as inhibition of NECA reduced forskolin stimulated cAMP accumulation incubated for 30 mins
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's spectrophotometric method
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 383.45, ALogP 3, HBA 5, HBD 1, PSA 84.71, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CTYCHVAQTAKLIC-IEGROCTHSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1430.77
Compound (SMILES): C=CCOc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2
InChIKey: ZCZBXXOVQHAJGU-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 101 nM (pChEMBL 7)
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 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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: 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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 441.58, ALogP 4.1, HBA 5, HBD 2, PSA 77.87, QED 0.43
Compound (SMILES): Cc1cccc2c(Nc3ccnc(Nc4cccc(N5CCOCC5)c4)n3)cnnc12
InChIKey: MCNUKNAEEMORHW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of Alexa Fluor labeled tracer 178 from ALK5 (unknown origin) using anti-GST antibody incubated for 60 mins by TR-FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 413.49, ALogP 4.05, HBA 8, HBD 2, PSA 88.09, QED 0.51
Compound (SMILES): Cc1c(C(C#N)c2ccc(Br)cc2)nc(SC(C)C)[nH]c1=O
InChIKey: MPJNYCSBEADHKC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 1779 nM (pChEMBL 5.75)
Descriptors: MW 378.3, ALogP 4, HBA 4, HBD 1, PSA 69.54, QED 0.65
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCCN4CCOCC4)cc1c23
InChIKey: VKCWLVSRCZEZGF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylcholine iodide as substrate incubated for 10 mins followed by substrate addition measured at 0 to 180 secs by Ellman's method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 388.47, ALogP 3.94, HBA 5, HBD 0, PSA 51.66, QED 0.47
Compound (SMILES): N[C@H]1CC[C@@H](Nc2nc(Nc3cccc(Cl)c3)nc3[nH]ccc23)CC1
InChIKey: CJLQQZSGCYBOSS-BETUJISGSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 assessed as enzymatic activity incubated for 20 mins by filter binding method
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 356.86, ALogP 4.04, HBA 5, HBD 4, PSA 91.65, QED 0.57
Compound (SMILES): Cc1ccccc1N[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1c1ccccc1C(C)C
InChIKey: MGGKRNQLQMTJNT-XLIKFSOKSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of homozygous CFTR F508del mutant in human HBE cells by trans-epithelial current clamp assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 506.69, ALogP 6.17, HBA 4, HBD 2, PSA 78.87, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCc4cccc(F)c4)n3)cc2)CC1
InChIKey: ANFJOOXWQNJNLZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 426.93, ALogP 4.38, HBA 6, HBD 2, PSA 56.32, QED 0.61
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), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I] N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 3.33 nM (pChEMBL 8.479999542236328)
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 human RET kinase using IGF1Rtide as substrate incubated for 40 mins and measured by ADP-Glo assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 266.3, ALogP 3.05, HBA 2, HBD 3, PSA 65.12, QED 0.68
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2ccc(-c3ccc(=O)n(C)c3)cc12
InChIKey: ZLQUTZMTCIDBFI-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 451.53, ALogP 4.37, HBA 6, HBD 1, PSA 76.04, QED 0.44
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: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
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: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory Activity In Vitro Assay : Plasma kallikrein inhibitory activity in vitro was determined using standard published methods. Human plasma kallikrein (Protogen) was incubated at 25° 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 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 486.55, ALogP 4.1, HBA 6, HBD 1, PSA 78.15, QED 0.39
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2cnc3ccccc3c2)o1
InChIKey: RDGMNUGZBUPHID-GIJQJNRQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQSGFRKM-E(EDANS)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 296.36, ALogP 2.66, HBA 4, HBD 2, PSA 76.44, QED 0.44
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 JH1 domain (unknown origin) measured in presence of 10 uM ATP
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
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: Inhibition of PARP14 (unknown origin) by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 304.42, ALogP 2.77, HBA 4, HBD 2, PSA 65.98, QED 0.91
Compound (SMILES): Cc1c(CN2CCC(CCNC(=O)/C=C/c3cccnc3)CC2)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: CMGPQLGDWIZDOY-DHZHZOJOSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human NAMPT incubated for 60 mins by colorimetric assay
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 565.71, ALogP 6.07, HBA 6, HBD 1, PSA 92.51, QED 0.28
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 440.49, ALogP 2.99, HBA 5, HBD 1, PSA 88.65, QED 0.77
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1Cl)c1cccc2ccccc12
InChIKey: RWBVNPGFLGTFGQ-CYBMUJFWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro using Z-Arg-Leu-Arg-Gly-Gly-AMC acetate as substrate by fluorometric assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 309.8, ALogP 4.98, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(=O)n(CCc3ccc4ncc(N5CCC(N6CCCC6)CC5)cc4c3)n2)cc1C(F)(F)F
InChIKey: NZPOTQMUTAFOJT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 604.68, ALogP 5.14, HBA 7, HBD 1, PSA 83.36, QED 0.31
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: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 residues) expressed in an Sf9 infected baculovirus expression system 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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 377.41, ALogP 1.95, HBA 8, HBD 1, PSA 99.23, QED 0.57
Compound (SMILES): O=C(Cn1ccc2ccccc2c1=O)Nc1cccc(O)c1
InChIKey: OQZSOVXBQHUJBD-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/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 = 5035 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.31, ALogP 2.35, HBA 4, HBD 2, PSA 71.33, QED 0.78
Compound (SMILES): Nc1ncc2c(n1)-c1c([nH]c3ccc(-c4ccc(F)cc4)cc13)CCCC2
InChIKey: VIBOAVBWIZVICB-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 358.42, ALogP 4.89, HBA 3, HBD 2, PSA 67.59, QED 0.51
Compound (SMILES): COc1cc2ncnc3c2cc1OCCCCCCOc1c(Cl)cccc1N3
InChIKey: COAYBDMLAMVFJQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.88, ALogP 5.37, HBA 6, HBD 1, PSA 65.5, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CC2(C1)CN(C(=O)C(C)C)C2)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: XSJSGRKTOZSVPO-AHXNUJNFSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 588.68, ALogP -0.44, HBA 9, HBD 5, PSA 208.51, QED 0.19
Compound (SMILES): Cc1ccc(CC(=O)O)cc1OCCC1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: WWMKSYGAMJOHCB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-fused human PPARalpha expressed in CHO cells co expressing pG5-Luc reporter
Measurement: EC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 444.98, ALogP 5.57, HBA 5, HBD 1, PSA 62.66, QED 0.52
Compound (SMILES): O=C(O)c1ccc(CN2CCC[C@H](O[C@H](CO)c3cc(Cl)cc(Cl)c3)[C@@H]2c2ccccc2)c(C2CC2)c1
InChIKey: ZIOQJTMWFIOFDZ-NHKHRBQYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 540.49, ALogP 7.02, HBA 4, HBD 2, PSA 70, QED 0.31
Compound (SMILES): COc1ncc(C)cc1Nc1ncnc2[nH]ccc12
InChIKey: IERFUBLNJBCLJR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Binding affinity to Mnk1 (unknown origin)
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 255.28, ALogP 2.41, HBA 5, HBD 2, PSA 75.72, QED 0.75
Compound (SMILES): O=C(CN1CCC(SCc2nc3cc(NC4CCCC4)cc(F)c3c(=O)[nH]2)CC1)NCCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: HTRNIXWEXIRUMI-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 788.95, ALogP 4.3, HBA 11, HBD 5, PSA 185.7, QED 0.1
Compound (SMILES): CCC1(C)C(=O)N(C2CCCC2)c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc21
InChIKey: OKLQHJLVOGKRFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 421.57, ALogP 2.27, HBA 6, HBD 1, PSA 95.5, QED 0.78
Compound (SMILES): O=C(c1cccc(O)c1)N1CCC(Cc2cccc(Oc3ncccc3C(F)(F)F)c2)CC1
InChIKey: IWOVEUVMNCAQLT-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader method
Measurement: IC50 = 175.7 nM (pChEMBL 6.75)
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 (unknown origin) using K-5FAM-LVEPLTPSGEAPNQ-COOH as substrate incubated for 2 hrs in presence of ATP by IMAP-FP assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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 in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 390.45, ALogP 3.08, HBA 8, HBD 1, PSA 86.86, QED 0.58
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(F)c1)cn2[C@H]1CC[C@@H](N)CC1
InChIKey: IYNIFBCOXLALLK-OKILXGFUSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of human RIPK2 incubated for 120 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 325.39, ALogP 3.26, HBA 5, HBD 2, PSA 82.75, QED 0.76
Compound (SMILES): Cc1cccc(N(C(=O)[C@@H]2CCCN2c2nc(C)cc(C(F)(F)F)c2C#N)C(C)C)c1
InChIKey: IFVOJXPAMNVMSM-FQEVSTJZSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 430.47, ALogP 5, HBA 4, HBD 0, PSA 60.23, QED 0.69
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 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1191.18
Compound (SMILES): C=CC(=O)NCCCCC(=O)N1CCN(S(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: FEYAOAXHGORBRY-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of recombinant human TG2 expressed in Escherichia coli assessed as inhibition constant using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate by colorimetric assay
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 472.61, ALogP 2.21, HBA 5, HBD 1, PSA 90.03, QED 0.45
Compound (SMILES): Nc1nc(Nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2cc[nH]c2n1
InChIKey: RHCUPCBYUFBEPI-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 385.35, ALogP 5.09, HBA 5, HBD 3, PSA 88.85, QED 0.46
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cccnc3)cc3cc[nH]c23)CC1
InChIKey: ZLKHJASQUYGYSZ-MXVIHJGJSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 393.49, ALogP 3.93, HBA 4, HBD 2, PSA 76.24, QED 0.6
Compound (SMILES): Nc1nc2c(ncn2C[C@H](COCP(=O)([O-])[O-])OCCCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIKey: VKWJHWBSKCPDBH-XWCOYVICSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as substrate by spectrophotometric assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 441.27, ALogP -1.19, HBA 9, HBD 6, PSA 223.11, QED 0.18
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 (unknown origin)
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human full length recombinant GST-tagged PRMT1 (2 to 371 residues) using histone H4 as substrate incubated for 20 mins in presence of [3H]-SAM by radioisotope-based filter assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
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: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) expressed in baculovirus infected Sf9 cells using S6K as substrate incubated for 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.89, ALogP 3.86, HBA 4, HBD 1, PSA 57.7, QED 0.84
Compound (SMILES): COc1cccc(/C=C/CN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: ACMHQJWWFYUSFD-LLFKUDEWSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 513.56, ALogP -0.15, HBA 12, HBD 5, PSA 195.1, QED 0.23
Compound (SMILES): CC(C)(C)Cc1nnc(Cc2c[nH]c3cc(F)ccc23)n1CCCc1c[nH]cn1
InChIKey: BMDUPTCQDDHGDE-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.5, ALogP 4.43, HBA 4, HBD 2, PSA 75.18, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4F)n2)ccc1N(C)CCN(C)C
InChIKey: JAVHNRJGOWAWHX-JCXROGDPSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST tagged recombinant human JAK3 expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 520.99, ALogP 2.88, HBA 9, HBD 2, PSA 101.08, QED 0.46
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)CCN(C(C)C)C5=O)n3)nc2)CC1
InChIKey: DZJCNUNAIXWMLJ-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 517.61, ALogP 3.61, HBA 7, HBD 1, PSA 94.56, QED 0.53
Compound (SMILES): CCN(C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)C(c1cc(-c2cc(OC)c3nccn3n2)c(OC)cn1)C(F)(F)F
InChIKey: OIDIFRVDOSYDEZ-ZENAZSQFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 602.46, ALogP 5.72, HBA 7, HBD 1, PSA 93.88, QED 0.32
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 = 26000 nM (pChEMBL 4.579999923706055)
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: Agonist activity at human GPR39 receptor expressed in CHO cells assessed as increase in ca2+ flux
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 361.42, ALogP 4.59, HBA 5, HBD 1, PSA 55.11, QED 0.58
Compound (SMILES): CC1CCN(CCC[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: DZYAZUZKVBQQTG-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-HT7 receptor expressed in CHO cells assessed as inhibition constant
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 368.52, ALogP 3.49, HBA 3, HBD 0, PSA 40.62, QED 0.77
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: Binding affinity to wild type human partial length CDK11A (D391 to K730 residues) expressed in bacterial expression system assessed as dissociation constant by KdELECT assay
Measurement: Kd = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 526.47, ALogP 3.94, HBA 8, HBD 2, PSA 108.63, QED 0.47
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C2CCN(CC#Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIKey: VJBTZFUBOYQFGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 749.88, ALogP 4.78, HBA 11, HBD 2, PSA 151.81, QED 0.18
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(CC1CCCO1)C2=O
InChIKey: NPARGIPVMVHJIR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 437.47, ALogP 3.94, HBA 6, HBD 0, PSA 77.69, QED 0.58
Compound (SMILES): COCCNc1ccc(-c2cc(-c3cccc(OC(F)F)c3)nc(C(=O)NN)n2)cn1
InChIKey: NHLKFAUNYYTYHE-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 430.42, ALogP 2.47, HBA 8, HBD 3, PSA 124.28, QED 0.2
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: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to N-terminal MRGS(His)6GSDDDDK-tagged Matriptase (unknown origin) expressed in Escherichia coli assessed as inhibition constant using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 633.82, ALogP 3.07, HBA 6, HBD 6, PSA 183.5, QED 0.15
Compound (SMILES): Nc1nc2c(ncn2C[C@@H](COCP(=O)([O-])[O-])OCCCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIKey: VKWJHWBSKCPDBH-USHJOAKVSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as substrate by spectrophotometric assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 441.27, ALogP -1.19, HBA 9, HBD 6, PSA 223.11, QED 0.18
Compound (SMILES): COc1ccc2cc(C(=O)Oc3cccc(/C=C/C(=O)NO)c3)c(=O)oc2c1
InChIKey: KZJPZOCQYVSTEC-VMPITWQZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using fluorogenic acetylated peptide substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 381.34, ALogP 2.54, HBA 7, HBD 2, PSA 115.07, QED 0.17
Compound (SMILES): CNS(=O)(=O)Cc1ccc(-n2nc(C(=O)N[C@H]3CC[C@H](C)CC3)cc2O)cc1
InChIKey: HSXMCKLOLIGKMO-CTYIDZIISA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 406.51, ALogP 1.94, HBA 6, HBD 3, PSA 113.32, QED 0.68
Compound (SMILES): O=C(Nc1ccc2oc3ccc(NC(=O)c4cc(O)c(O)c(O)c4)cc3c(=O)c2c1)c1cc(O)c(O)c(O)c1
InChIKey: GSALZXQGQSKYLR-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-Synuclein (unknown origin) aggregation assessed as aggregation inhibitory ratio by measuring relative fluorescence intensity and measured after 72 hrs by ThT flourescence assay
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 530.45, ALogP 3.68, HBA 10, HBD 8, PSA 209.79, QED 0.12
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin)
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as a substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluroscence based assay
Measurement: IC50 = 0.128 nM (pChEMBL 9.890000343322754)
Descriptors: MW 990.17, ALogP -0.05, HBA 13, HBD 8, PSA 335.9, QED 0.05
Compound (SMILES): Cn1c(-c2ccc(OCc3ccccc3)cc2)nc2cc(-c3n[nH]c(=S)o3)ccc21
InChIKey: IBQWKDGPNMCMIN-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 activity in human A549 microsomal preparation using PGH2 as substrate preincubated for 15 mins followed by substrate addition for 1 min by RP-HPLC analysis
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 414.49, ALogP 5.53, HBA 6, HBD 1, PSA 68.87, QED 0.38
Compound (SMILES): O=C([C@H]1C[C@@H](c2ccccc2)CN1)N1CCN(c2nccc3ccsc23)CC1
InChIKey: XCMGRNQJJFZONV-RTBURBONSA-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 392.53, ALogP 3.09, HBA 5, HBD 1, PSA 48.47, QED 0.74
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: Agonist activity at human MC1R expressed in HEK293 cells assessed as maximal intracellular cAMP accumulation by fluorescence based analysis
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1107.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KHQAFYSWFOSCIM-RBLRGALTSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1430.77
Compound (SMILES): Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccc(O)c3)n1)CCC2
InChIKey: XFEPPYQDBDPXEV-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) using ATP as substrate incubated for 60 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 413.48, ALogP 3.63, HBA 6, HBD 3, PSA 106.06, QED 0.46
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 scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
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 11beta-HSD1 (unknown origin)
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 334.38, ALogP 2.41, HBA 4, HBD 0, PSA 59.5, QED 0.79
Compound (SMILES): CC(C)[C@H]1Cc2cc(F)ccc2S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)C1
InChIKey: NTBLOIDJWKXDON-BELIEFIBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease assessed as inhibition constant incubated for 60 mins by mass spectrometric analysis
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 534.65, ALogP 3.13, HBA 6, HBD 2, PSA 105.17, QED 0.54