lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1cncn1)C12CC3CC(CC(C3)C1)C2
InChIKey: YRIURLFBNHRAMB-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley albino rat brain microsomes assessed as reduction in bilirubin formation using hemin as substrate after 60 mins in presence of NADPH by biliverdin reductase enzyme coupled spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.33, ALogP 2.06, HBA 4, HBD 0, PSA 47.78, QED 0.82
Compound (SMILES): CCCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: ZCJXMLPKKDIHSJ-AWEZNQCLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (Phe107 to Pro449 residues) expressed in Escherichia coli using Ac-Pro-Leu-Gly-S-Leu-Leu-Gly-OEt as substrate after 1 hr measured at 1 min time interval for 30 mins by microplate photometric method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 401.44, ALogP 1.41, HBA 6, HBD 3, PSA 155.71, QED 0.27
Compound (SMILES): COc1cccc(-c2nc(Nc3cccc(C#N)c3)c3ccccc3n2)c1
InChIKey: XZZMPISHPSSDHP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 ATPase activity (unknown origin) expressed in baculovirus infected high5 cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction based colorimetric assay
Measurement: EC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 352.4, ALogP 4.92, HBA 5, HBD 1, PSA 70.83, QED 0.56
Compound (SMILES): COc1ccc(-c2cn(Cc3ccc(F)cc3)c(=O)c(C(=O)NC3CCCCCC3)c2C)cc1
InChIKey: JVQLEQBMQCFZMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes after 90 mins
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 462.57, ALogP 5.47, HBA 4, HBD 1, PSA 60.33, QED 0.49
Compound (SMILES): c1ccc(CN2CCCc3cc(N4CCOCC4)ccc3C2)cc1
InChIKey: NPCZXDLYWNNYFY-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells by microbeta scintillation counting method
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 322.45, ALogP 3.47, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): Fc1ccc(Nc2nc(Cl)nc(Nc3cccc(C(F)(F)F)c3)n2)c(F)c1
InChIKey: HUKXJIDZZZGPDM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 401.73, ALogP 5.31, HBA 5, HBD 2, PSA 62.73, QED 0.58
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5ccccc5)[nH]c4c3)nc12
InChIKey: ZOZHIFOCCJPYGJ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of Ca2+/calmodulin-induced full-length recombinant human N-terminal GST-tagged PDE1C expressed in baculovirus infected Sf9 insect cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.39, ALogP 3.95, HBA 5, HBD 1, PSA 71.76, QED 0.53
Compound (SMILES): Fc1ccc(C[n+]2ccc(Cn3c4c(c5ccccc53)CCCC4)cc2)cc1.[Cl-]
InChIKey: IEWRQHZMXHJVCZ-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 371.48, ALogP 5.04, HBA 1, HBD 0, PSA 8.81, QED 0.44
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCN(C3COC3)CC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: PCBQJZTYHMSROB-GJZUVCINSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP addition and measured after 45 mins by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.63, ALogP 2.63, HBA 6, HBD 1, PSA 43.87, QED 0.76
Compound (SMILES): C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc(N7CCN(C)CC7)cc6)cc5c43)cc21
InChIKey: DNXDQVLTWZNPEQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding Assay: DiscoverX binding assays were performed according to published methods (Fabian et al., Nat. Biotechnol. 23, 329-36 (2005); Davis et al., Nat. Biotechnol. 29, 1046-51 (2011)). Compounds that bind an active site of a protein (e.g., a kinase, such as BMX, BLK, BTK, JAK3, EGFR(T790M), ITK, TEC, mTOR, or mTORC1) and directly (sterically) or indirectly (allosterically) prevent protein binding to the immobilized ligand, will reduce the amount of protein captured on a solid support. Conversely, compounds that do not bind the protein have no effect on the amount of protein captured on the solid support. Screening hits are identified by measuring the amount of protein captured in test versus control samples by using a quantitative, precise, and ultra-sensitive qPCR method that detects the associated DNA label. In a similar manner, dissociation constants (Kd's) for compound-protein interactions are calculated by measuring the amount of protein captured on the solid support as a function of the test compound concentration.
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 541.66, ALogP 5.03, HBA 6, HBD 0, PSA 61.68, QED 0.24
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1ccccc1)NNc1nc(Cl)nc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: JMHXCBFSHVNZAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 620.14, ALogP 2.83, HBA 10, HBD 5, PSA 207.44, QED 0.08
Compound (SMILES): CCCC[C@H](NC(=O)C[C@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)C[C@H](CO)NC(=O)C[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)C[C@H](CO)NC(=O)C[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](CCCCN)NC(=O)C[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(N)=O
InChIKey: GCRHRPDUTIQOSV-CTIOARBCSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of dimerization of HIS/FLAG tagged Leishmania infantum trypanothione reductase incubated for 16 hrs in presence of dimerization buffer by ELISA
Measurement: IC50 = 15480 nM (pChEMBL 4.809999942779541)
Descriptors: MW 1535
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC(=O)OCc1cn(Cc2cc(OC)ccc2Br)nn1
InChIKey: WNNFJIWORWUWAG-KKRZVRPESA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of human pancreatic lipase using emulsified olive oil as substrate pretreated with substrate for 5 mins followed by enzyme addition and measured after 30 mins
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 598.58, ALogP 6.85, HBA 7, HBD 0, PSA 83.31, QED 0.13
Compound (SMILES): CC(=O)Nc1ccc2oc(=O)c3c(C)nn(-c4ccccc4)c3c2c1
InChIKey: QZISWQQPNXOAGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.35, ALogP 3.4, HBA 5, HBD 1, PSA 77.13, QED 0.57
Compound (SMILES): Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc2c1[nH]c(=O)c1cc(F)ccc12
InChIKey: OYKDEMAUDZHYTM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [1,2,6,7-3H]progesterone from recombinant human GST-tagged PGR LBD (678 to 933 residues) expressed in baculovirus-infected insect cells measured after 24 hrs by liquid scintillation counting method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 393.26, ALogP 4.44, HBA 2, HBD 2, PSA 53.09, QED 0.47
Compound (SMILES): COc1ccc(N)c2ccccc12.Cl
InChIKey: YGQJOWVRCXFIBM-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of KAT3B catalytic domain (1284 to 1673 residues) (unknown origin) using SGRGKGGKGLGKGGAKRHRK-NH2 as substrate after 5 mins in presence of Ac-CoA by fluorescence assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 173.21, ALogP 2.43, HBA 2, HBD 1, PSA 35.25, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: WPGYEGGDARHIAP-NEPSLTQLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human cationic trypsin using Boc-VPR-MCA as substrate measured every 30 secs for 10 mins
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 1485.72
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1ccc2c(N)n[nH]c2c1
InChIKey: XIWWBWKHTFXTLG-VFVKCCKNSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) by competitive kinase binding based Lantha-screen Eu kinase binding assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 405.59, ALogP 5.55, HBA 3, HBD 3, PSA 74.93, QED 0.54
Compound (SMILES): Cn1ncc2c(Oc3ccc4c(c3)nc(Nc3ccc(C(F)(F)F)cc3)n4C)ncnc21
InChIKey: DWMGBIWNTXVRQW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system by Z'-Lyte assay
Measurement: IC50 = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 439.4, ALogP 4.8, HBA 8, HBD 1, PSA 82.68, QED 0.43
Compound (SMILES): CCC1(C)CC(CCNCc2ccc(OC)c(OC)c2)(c2ccc(C)cc2)CCO1
InChIKey: FILLLJFDCLPDFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes after 1 hr by microbeta TopCount analysis
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 411.59, ALogP 5.41, HBA 4, HBD 1, PSA 39.72, QED 0.56
Compound (SMILES): Cc1nc(NC(=O)C(C)(C)N)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: UUWCILLLYRVXIW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 465.99, ALogP 3.64, HBA 7, HBD 3, PSA 127.07, QED 0.48
Compound (SMILES): COc1ccc(-c2cc3ccc(OCCCn4cc(CNC(=O)CCCCC5CCSS5)nn4)cc3oc2=O)cc1
InChIKey: ZIAIQHZQKCLUEE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 594.76, ALogP 5.86, HBA 10, HBD 1, PSA 108.48, QED 0.11
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cnc(O[C@@H](C)c3ccccc3)c(Cl)c2)cc1
InChIKey: VMHNMQCWPLURSW-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) by reporter displacement assay
Measurement: Kd = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 458.97, ALogP 4.85, HBA 5, HBD 1, PSA 85.36, QED 0.52
Compound (SMILES): O=C(c1cc(-c2cccc(C(F)(F)F)c2)c(=O)n(-c2ccccc2)c1)N1CCN(C(=O)c2ccc(Br)cn2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: XXRSEDBXRRRFKI-WJOKGBTCSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4G-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A1 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 721.96, ALogP 7.67, HBA 5, HBD 0, PSA 75.51, QED 0.19
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: AEVLMBKBJNHTAT-RMRZLMLDSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1153.36
Compound (SMILES): N#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)[C@@H](O)C(F)(F)S3(=O)=O)c1
InChIKey: HZDKYXAZAPXCKQ-CQSZACIVSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF responsive element after 24 hrs by ONE-Glo luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 405.3, ALogP 3.84, HBA 5, HBD 1, PSA 87.39, QED 0.78
Compound (SMILES): Cc1oc(-c2cccc(F)c2F)nc1CN(C)C[C@@H]1Cc2ccccc2O1
InChIKey: ZHIMDIAHOQBKPB-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-HT2A (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki = 2033 nM (pChEMBL 5.690000057220459)
Descriptors: MW 370.4, ALogP 4.36, HBA 4, HBD 0, PSA 38.5, QED 0.67
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(-c3ccc(O)cc3)ccc12
InChIKey: MDVQTRIRPZQVDF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 in LPS/IFN gamma differentiated human THP-1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP stimulation for 30 mins by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 412.53, ALogP 6.15, HBA 3, HBD 2, PSA 62.22, QED 0.54
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C/c2csc3ccccc23)C(=O)O1
InChIKey: XELZELDAOXMYOD-JYRVWZFOSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from full length recombinant human PKCepsilon expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 374.46, ALogP 3.55, HBA 6, HBD 1, PSA 72.83, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(N)=O
InChIKey: ZZEFIZCWHLCWRV-IRGGMKSGSA-O
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to full length N-terminal His-tagged EED (unknown origin) expressed in Rosetta2 BL21(DE3)pLysS cells by ITC method
Measurement: Kd = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 632.83, ALogP -0.68, HBA 7, HBD 7, PSA 191.75, QED 0.08
Compound (SMILES): COc1cc(O)c(CC=C(C)C)c(-c2cc3ccc(O)c(C/C=C(\C)CCC=C(C)C)c3o2)c1
InChIKey: GTHVEULEJBVBSV-SRZZPIQSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 61860 nM (pChEMBL 4.210000038146973)
Descriptors: MW 460.61, ALogP 8.26, HBA 4, HBD 2, PSA 62.83, QED 0.32
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1
InChIKey: FSUITQAGRPZIPC-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 548.91, ALogP 5.2, HBA 7, HBD 3, PSA 127.07, QED 0.35
Compound (SMILES): c1cnc2c(c1)CN[C@@H](CN(CCCN1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: FGNZWWUIEKGEPN-VWNXMTODSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cell microsomes using AMMC as substrate pretreated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 420.61, ALogP 2.17, HBA 6, HBD 2, PSA 56.32, QED 0.72
Compound (SMILES): Cc1cc(Nc2cc(N3CCOCC3)nc(Nc3ccc(F)c(Cl)c3)n2)n[nH]1
InChIKey: AMMZKHYVESSTRS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by caliper assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 403.85, ALogP 3.62, HBA 7, HBD 3, PSA 90.99, QED 0.6
Compound (SMILES): Nc1ccncc1C(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1nc2cc(F)c(F)cc2[nH]1
InChIKey: NCNGFPBPLPTBFJ-PMACEKPBSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 448.43, ALogP 2.64, HBA 5, HBD 4, PSA 125.79, QED 0.38
Compound (SMILES): Cn1c(-c2ccccc2)nc2c(NC3CCCC3)ncnc21
InChIKey: DZCYRAQDBABOGP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 846 nM (pChEMBL 6.070000171661377)
Descriptors: MW 293.37, ALogP 3.38, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): C#CC[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: LTZWHTYUYWWLJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 274.2
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@H](C)C(=O)O)cc2OC(C)C)c(Cl)c1Cl
InChIKey: TWXFDOYZBJAPPB-SNVBAGLBSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosphorylase enzyme coupled spectrophotometric method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 442.3, ALogP 3.87, HBA 4, HBD 4, PSA 120.52, QED 0.52
Compound (SMILES): Cc1c(C(=O)O)sc2[nH]c(=O)n(O)c(=O)c12
InChIKey: YFJJZXZGDJNDNJ-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of polymerase activity of recombinant HIV1 reverse polymerase assessed as reduction in extension of an 18 nucleotide DNA primer using template/primer and dNTPs incubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.21, ALogP 0, HBA 6, HBD 3, PSA 112.39, QED 0.61
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(OCC(O)CN3CCOCC3)cc2)cc1
InChIKey: DOHVKNMFGMZDSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 463.56, ALogP 0.38, HBA 7, HBD 3, PSA 131.19, QED 0.46
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2cc(F)c(CN3CCN(C(C)C)CC3)c(F)c2)c1
InChIKey: BGKLEHNDEIFNFW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged PI3Kdelta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 602.71, ALogP 3.59, HBA 9, HBD 1, PSA 100.13, QED 0.39
Compound (SMILES): COc1ccc(Nc2ccc(N3CC4CC(C3)N4)nn2)cc1
InChIKey: RCBNBIIXUWQKRH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat hippocampal membranes
Measurement: Ki = 50200 nM (pChEMBL 4.300000190734863)
Descriptors: MW 297.36, ALogP 1.78, HBA 6, HBD 2, PSA 62.31, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ZEPNZOWEOMSUTC-BSYVCWPDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 1924.4 nM (pChEMBL 5.71999979019165)
Descriptors: MW 474.52, ALogP 2.53, HBA 8, HBD 2, PSA 161.83, QED 0.29
Compound (SMILES): CC(C(=O)Nc1cccc2cccnc12)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: NDZHRVUZTBHVJD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 436.44, ALogP 6.13, HBA 4, HBD 2, PSA 66.91, QED 0.39
Compound (SMILES): CC#CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: BYZCNAKZYXERPN-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 468.52, ALogP 3.14, HBA 8, HBD 1, PSA 108.27, QED 0.46
Compound (SMILES): CCc1ccncc1C#CCN.Cl.Cl
InChIKey: DRKANXYRBYFMJP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 160.22, ALogP 0.95, HBA 2, HBD 1, PSA 38.91, QED 0.62
Compound (SMILES): C#CCNCCCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: MORHPMMPNZFVSY-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in rat serum using butyrylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 343.46, ALogP 1.12, HBA 6, HBD 3, PSA 79.69, QED 0.38
Compound (SMILES): Cc1cccc2c(Nc3cccc(-c4nc5c(C(N)=O)cccc5[nH]4)c3)c3ccccc3nc12
InChIKey: PNMWZMQRULSUIP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes preincubated for 5 mins followed by NADPH/substrate addition measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.51, ALogP 6.08, HBA 4, HBD 3, PSA 96.69, QED 0.29
Compound (SMILES): O=C(O)[C@@H]1CS[C@H](c2ccccc2Cl)N1C(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: HFMMBBOELQDPBN-LADGPHEKSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2R expressed in Flp-InT-REx 293 cells assessed as reduction of forskolin-induced cAMP production after 30 mins by TR-FRET assay
Measurement: EC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 447.94, ALogP 5.08, HBA 3, HBD 1, PSA 57.61, QED 0.57
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)CCc2ccccc2)cn1
InChIKey: SNWNJFDVAIFIDY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 378.41, ALogP 3.63, HBA 4, HBD 3, PSA 97.11, QED 0.57
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)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(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: JWRMIUMMECYEMM-ZLPAWPGGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at GCGR (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 30 mins by HTRF method
Measurement: EC50 = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 3481.82
Compound (SMILES): O=C(O)[C@@H]1CS[C@H](c2ccccc2Cl)N1C(=O)c1cccc(-c2ccccc2)c1
InChIKey: LETYEXDVBXLJLM-RBBKRZOGSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2R expressed in Flp-InT-REx 293 cells assessed as reduction of forskolin-induced cAMP production after 30 mins by TR-FRET assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.92, ALogP 5.35, HBA 3, HBD 1, PSA 57.61, QED 0.61
Compound (SMILES): Cc1cnc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c(F)c1
InChIKey: WTYWHWHXCGJIGA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.4, ALogP 4.49, HBA 6, HBD 1, PSA 86.47, QED 0.51
Compound (SMILES): Cc1sc2[nH]c(=O)n(O)c(=O)c2c1C
InChIKey: JBTUJZWNKYXXKL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNH activity of recombinant HIV1 reverse transcriptase RNase H assessed as reduction in internal cleavage of RNA strand using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 212.23, ALogP 0.61, HBA 5, HBD 2, PSA 75.09, QED 0.63
Compound (SMILES): C/C(CN)=C(/F)CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: VUKMAAVKUIIBCS-XXGJDRSASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at mAChR M3 in human CCRF-CEM cells assessed as inhibition of acetylcholine-mediated calcium flux incubated for 25 mins followed by acetylcholine stimulation measured for 90 secs
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 394.54, ALogP 3.68, HBA 4, HBD 2, PSA 54.18, QED 0.78
Compound (SMILES): Oc1cc(Cl)ccc1-c1cncn1Cc1cc2cc(F)ccc2[nH]1
InChIKey: QZRPLAQFYQNRKL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 1 hr
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 341.77, ALogP 4.58, HBA 3, HBD 2, PSA 53.84, QED 0.57
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cc(F)cc(F)c2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: VKSLQLHBEOIYLK-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus duck/Guangdong/674/2014(H5N6) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 10420 nM (pChEMBL 4.980000019073486)
Descriptors: MW 409.48, ALogP 2.32, HBA 4, HBD 3, PSA 93.45, QED 0.61
Compound (SMILES): COc1cc2c(OCCN(C)C)nc3c4cc5c(cc4ccc3c2cc1OC)OCO5
InChIKey: JNKBJOZJNGEUSN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human TDP1 using 5'-32P-labeled N14Y as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.47, ALogP 4.23, HBA 7, HBD 0, PSA 62.28, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)n1
InChIKey: XFYBEVQJFKVXIY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 31.15 nM (pChEMBL 7.510000228881836)
Descriptors: MW 392.85, ALogP 5.17, HBA 3, HBD 3, PSA 83.12, QED 0.52
Compound (SMILES): COCCNCCC(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2ccccc2n1C
InChIKey: ZJUYODJGAMVAAC-RDPSFJRHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 434.54, ALogP 2.32, HBA 5, HBD 3, PSA 84.39, QED 0.45
Compound (SMILES): CC(=O)OCOC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CCN=[N+]=[N-])C=C[C@]32C(=O)OCOC(C)=O)cc1
InChIKey: DIACDDABYDEERE-FJXZVBKQSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 586.04, ALogP 5.85, HBA 9, HBD 0, PSA 153.96, QED 0.08
Compound (SMILES): Cc1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccc(O)cc1
InChIKey: WCYOCOYUGMOJMP-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 394.45, ALogP 4.22, HBA 6, HBD 2, PSA 80.68, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: DWRQSKNPPCQKGP-XJIZABAQSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1203.42
Compound (SMILES): [3H]c1ccc(C)c(NC(=N)Nc2cc([3H])ccc2C)c1
InChIKey: OPNUROKCUBTKLF-JVDRHMSSSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in Sprague-Dawley rat liver membranes after 120 mins in presence of (+)-pentazocine by microbeta scintillation counting method
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 239.32, ALogP 3.76, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): O=C(NC1(C(F)(F)F)CC1)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: QPPHCBBJRRBWSW-IUCAKERBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.31, ALogP 1.39, HBA 5, HBD 1, PSA 86.75, QED 0.66
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)Nc5ccc(/C=C/C(=O)NO)cc5)CC4)cc3)n2)cc1
InChIKey: LUTGPKYBTPTJKM-SYZQJQIISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant HDAC1 expressed in baculovirus expression system using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 627.73, ALogP 4.63, HBA 9, HBD 5, PSA 165.65, QED 0.1
Compound (SMILES): Cc1oc2c(c1C(=O)OCCc1cn(CCC(=O)O)nn1)C(=O)c1ncccc1C2=O
InChIKey: CBTZOBXJBVBNBB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in TDP2 deficient chicken DT40 whole cell extracts using TY19 DNA as substrate after 15 mins by by PAGE analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.37, ALogP 1.22, HBA 10, HBD 1, PSA 154.48, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)Oc3ccccc3)CCC3(CCNCC3)C2)cc1Cl
InChIKey: UWGVCRPMVQGAAN-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.98, ALogP 4.02, HBA 6, HBD 1, PSA 81.7, QED 0.53
Compound (SMILES): Cc1ccc(CNC2CCC3(CC2)O[C@H](CCO)Cc2ccccc23)c(C)c1
InChIKey: ADELOPDOYZCDJW-PSJAQFSKSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 379.54, ALogP 4.55, HBA 3, HBD 2, PSA 41.49, QED 0.8
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)COC(C)=O)[C@@H]1C/C=C1/C(=O)OC[C@H]1O[Si](C)(C)C(C)(C)C
InChIKey: WDSMKUOYFZJIPU-DQVLGKLOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 activation in human AD293 cells incubated with IL-6 for 16 hrs followed by compound addition measured after 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.74
Compound (SMILES): O=C1COCCN1c1ccc(Nc2nc(Cl)nc(N3CCOCC3)n2)cc1
InChIKey: KNFJPWPERDMMOO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 390.83, ALogP 1.47, HBA 8, HBD 1, PSA 92.71, QED 0.84
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2F)c1
InChIKey: AKFDATPUGCDDEH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged PI3Kdelta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 598.75, ALogP 3.84, HBA 9, HBD 1, PSA 100.13, QED 0.41
Compound (SMILES): COc1ccc(Nc2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: PEYVELBXXMIVMU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat hippocampal membranes
Measurement: Ki = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 296.37, ALogP 2.38, HBA 5, HBD 2, PSA 49.42, QED 0.91
Compound (SMILES): Cc1ccn(Cc2ccc(F)cc2)c(=O)c1C(=O)NC1CCCCCC1
InChIKey: UUEFCGANTCQPQE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes after 90 mins
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 356.44, ALogP 3.8, HBA 3, HBD 1, PSA 51.1, QED 0.85
Compound (SMILES): CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
InChIKey: HRGCZQNCQLHYRL-QVWIHFFISA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cells after 3 hrs by topcount micro scintillation counting method
Measurement: IC50 = 327.5 nM (pChEMBL 6.489999771118164)
Descriptors: MW 1167.38
Compound (SMILES): NC(=O)c1cc2ccc(OCC(F)(F)F)cc2n1-c1cccc(CCC(=O)O)c1
InChIKey: KXXHZMLDLNDFRT-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using HDL as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 406.36, ALogP 3.69, HBA 4, HBD 2, PSA 94.55, QED 0.63
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: BQVSSPNOFJNEHA-YFYPXOMYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 3698.45
Compound (SMILES): Cn1nnnc1SCC(=O)Nc1cccc(COc2ccc(NC(=O)c3cccs3)cc2)c1
InChIKey: RPJBJDGXGWYAMA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin) expressed in Escherichia coli Transetta(DE3) using AcIQF as substrate preincubated for 30 mins followed by substrate and NAD+ addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 480.58, ALogP 3.83, HBA 9, HBD 2, PSA 111.03, QED 0.35
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2C[C@@H]3C[C@H]2CN3)CN1)[C@H]1CCCc2cccnc21
InChIKey: FUIQAGUAFJESOC-XARGGIHNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP addition and measured after 45 mins by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 403.57, ALogP 2.66, HBA 5, HBD 2, PSA 43.43, QED 0.82
Compound (SMILES): O=c1cc(-c2ccccc2Cl)c2ccc(O)cc2o1
InChIKey: HHGMVLJCGVUHKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.69, ALogP 3.82, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): Cc1[nH]c2c(N3CCO[C@H](CO)C3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: ATFQBBCQZKVZJN-QMMMGPOBSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 374.75, ALogP 2.61, HBA 5, HBD 2, PSA 85.17, QED 0.84
Compound (SMILES): CCC1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NCCCO)cc3)nc2N1c1ccn(C)n1
InChIKey: KHBSTEQSSXYFCY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 673.5 nM (pChEMBL 6.170000076293945)
Descriptors: MW 500.59, ALogP 1.51, HBA 10, HBD 3, PSA 145.58, QED 0.37
Compound (SMILES): Cc1cccc(C(=O)Nc2cc(Br)ccc2-c2nnn[nH]2)c1
InChIKey: BKIANFAQGXCSDI-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 358.2, ALogP 3.19, HBA 4, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): Fc1ccccc1C[n+]1ccc(Cn2c3c(c4ccccc42)CCCC3)cc1.[Cl-]
InChIKey: HOCNLFATXBQERX-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 371.48, ALogP 5.04, HBA 1, HBD 0, PSA 8.81, QED 0.44
Compound (SMILES): CCCn1c(-c2ccccc2)nc2c(N)ncnc21
InChIKey: OOAPKZGXOYZYAA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins by [alpha-32P]ATP assay
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 253.31, ALogP 2.49, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CN(C)Cc1cccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)c1
InChIKey: NBZRNTFURGGIML-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant full length Aurora-B (1 to 344 residues) expressed in Sf9 cells after 90 mins by kinase-glo luminescence assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 541.06, ALogP 6.9, HBA 6, HBD 3, PSA 95.32, QED 0.19
Compound (SMILES): CC(=O)N1CCO[C@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: AHNOXOHNXKVFAH-XWGVYQGASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 1.94, HBA 5, HBD 2, PSA 92.67, QED 0.62
Compound (SMILES): CCc1ccc2cc(C(N)=O)n(-c3cccc(CCC(=O)O)c3)c2c1
InChIKey: RYPLXFJGYXFGAX-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of recombinant human sPLA2-2A expressed in Escherichia coli BL21(DE3) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 336.39, ALogP 3.31, HBA 3, HBD 2, PSA 85.32, QED 0.72
Compound (SMILES): Cc1cc(C)n2nc(-c3ccn4cc(-c5ccccc5)nc4n3)nc2n1
InChIKey: NGJSCTGVOICSBG-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of Ca2+/calmodulin-induced full-length recombinant human N-terminal GST-tagged PDE1C expressed in baculovirus infected Sf9 insect cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.38, ALogP 3.12, HBA 7, HBD 0, PSA 73.27, QED 0.49
Compound (SMILES): CCN1CCN(CCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: QFHSRCBINDSHRO-SXOMAYOGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cell microsomes using AMMC as substrate pretreated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.67, ALogP 3.5, HBA 5, HBD 1, PSA 34.64, QED 0.67
Compound (SMILES): Cc1cnc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)cc(C(F)F)c2F)nc1Nc1cccc(CO)c1
InChIKey: MRFACZIHKBDRKA-OALUTQOASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.53, ALogP 4.73, HBA 7, HBD 3, PSA 76.55, QED 0.45
Compound (SMILES): Cc1oc2c(c1C(=O)OCC(=O)O)C(=O)c1ncccc1C2=O
InChIKey: IBBZWVUXMAIQPL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in TDP2 deficient chicken DT40 whole cell extracts using TY19 DNA as substrate after 15 mins by by PAGE analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 315.24, ALogP 1, HBA 7, HBD 1, PSA 123.77, QED 0.71
Compound (SMILES): Nc1nc(NCc2ccncc2)nc2sc(-c3ccco3)nc12
InChIKey: KHTVOKLHZZCRHX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 324.37, ALogP 2.94, HBA 8, HBD 2, PSA 102.75, QED 0.59
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(C(C)Oc3cccnc3Nc3nncs3)c2)cc1
InChIKey: UKPCVTQUBPXJFA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.55, ALogP 5.06, HBA 7, HBD 2, PSA 89.03, QED 0.39
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc4c(c3)OCO4)n2)n[nH]1
InChIKey: VTTYFSMWRGIKFX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by caliper assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 408.47, ALogP 2.48, HBA 9, HBD 3, PSA 103.46, QED 0.59
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCCCc3ccccc3)cs2)cc1
InChIKey: MUYWYPLCIQMGOJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human TH17 cells assessed as inhibition of IL17 release incubated for 4 days by HTRF assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 520.68, ALogP 5.8, HBA 6, HBD 1, PSA 85.36, QED 0.25