lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2-c2ccccc2)n[nH]1
InChIKey: ZTOVAMNQRJOZIW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.34, ALogP 3.92, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): O=C1C=CC(=O)C(c2ccc(CN3CCCC3)c(NS(=O)(=O)c3ccccc3)c2)=C1
InChIKey: UEXNPSCRFWIIJT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of SET7 (unknown origin) using biotinylated histone polypeptide as substrate in presence of SAM by AlphaLISA assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 422.51, ALogP 3.17, HBA 5, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): COc1cc(N2CCOC2=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIKey: FCUBJFUNAHNFSY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Mps-1 Kinase Assay: For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 2 μl of a solution of Mps-1 in assay buffer [0.1 mM sodium-ortho-vanadate, 10 mM MgCl2, 2 mM DTT, 25 mM Hepes pH 7.7, 0.05% BSA, 0.001% Pluronic F-127] were added and the mixture was incubated for 15 min at 22° C. to allow pre-binding of the test compounds to Mps-1 before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 μl of a solution of 16.7 adenosine-tri-phosphate (ATP, 16.7 μM=>final conc. in the 5 μl assay volume is 10 μM) and peptide substrate (1.67 μM=>final conc. in the 5 μl assay volume is 1 μM) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22° C. The concentration of Mps-1 in the assay was adjusted to the activity of the enzyme lot and was chosen appropriate to have the assay in the linear range, typical enzyme concentrations were in the range of about 1 nM (final conc. in the 5 μl assay volume). The reaction was stopped by the addition of 3 μl of a solution of HTRF detection reagents (100 mM Hepes pH 7.4, 0.1% BSA, 40 mM EDTA, 140 nM Streptavidin-XLent [#61GSTXLB, Fa. Cis Biointernational, Marcoule, France], 1.5 nM anti-phospho(Ser/Thr)-Europium-antibody [#AD0180, PerkinElmer LAS, Rodgau-Jügesheim, Germany].The resulting mixture was incubated 1 h at 22° C. to allow the binding of the phosphorylated peptide to the anti-phospho(Ser/Thr)-Europium-antibody. Subsequently the amount of phosphorylated substrate was evaluated by measurement of the resonance energy transfer from the Europium-labelled anti-phospho(Ser/Thr) antibody to the Streptavidin-XLent. Therefore, the fluorescence emissions at 620 nm and 665 nm after excitation at 350 nm was measured in a Viewlux TR-FRET reader (PerkinElmer LAS, Rodgau-Jügesheim, Germany). The “blank-corrected normalized ratio” (a Viewlux specific readout, similar to the traditional ratio of the emissions at 665 nm and at 622 nm, in which blank and Eu-donor crosstalk are subtracted from the 665 nm signal before the ratio is calculated) was taken as the measure for the amount of phosphorylated substrate. The data were normalised (enzyme reaction without inhibitor=0% inhibition, all other assay components but no enzyme=100% inhibition).
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 552.57, ALogP 5.43, HBA 8, HBD 2, PSA 110.09, QED 0.26
Compound (SMILES): Cc1sc2ncnc(SCC(=O)N3CC(=O)N4CCCC4C3)c2c1Cl
InChIKey: TTZOLIYFIVLROB-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 396.93, ALogP 2.58, HBA 6, HBD 0, PSA 66.4, QED 0.59
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCc1c[nH]cn1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: LCZZBQHAWHDVGN-UHFFFAOYSA-M
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from Galphai2/Gbeta1gamma2-coupled human recombinant H4R expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 373.52, ALogP 4.35, HBA 2, HBD 1, PSA 35.8, QED 0.49
Compound (SMILES): CN(C)C1CCN(c2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)CC1
InChIKey: COOPMPOTNKJMDQ-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant full-length human aPKCzeta using CREBtide as substrate incubated for 3 hrs in presence of ATP by Kinase Glo luminescent assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 393.56, ALogP 4.16, HBA 6, HBD 0, PSA 45.15, QED 0.67
Compound (SMILES): O=C(NO)c1cn(Cc2ccc(Br)cc2)c2ccccc2c1=O
InChIKey: HOORSUXNFLOVBO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of AKR1B1 in rat lenses
Measurement: IC50 = 2487 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.21, ALogP 2.93, HBA 4, HBD 2, PSA 71.33, QED 0.55
Compound (SMILES): O=c1n(Cc2cc3ncccc3n2CCCCO)c2cnccc2n1C1CC1
InChIKey: GKOCOWNFKVMRLS-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 377.45, ALogP 2.7, HBA 7, HBD 1, PSA 77.87, QED 0.5
Compound (SMILES): Fc1ncccc1OC[C@@H]1C[C@H]2C[C@H]2N1.O=C(O)C(O)C(O)C(=O)O
InChIKey: BOMORKJKLNRXAD-CTERPIQNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 208.24, ALogP 1.35, HBA 3, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): COc1cc2c3c(c1OCC1CC1)-c1cc(NS(C)(=O)=O)ccc1CC3N(C)CC2
InChIKey: QOYZJHQPOMNUHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-WAY100635 from human 5-HT1A receptor expresssed in stable CHO cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 428.55, ALogP 3.61, HBA 5, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): OCC[C@@H]1[C@@H](O)[C@@H](O)[C@H](n2cnc3c(O)ncnc32)[C@@H]1F
InChIKey: YXAZOCDILUHSHJ-LUTUWXHWSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human placental SAH hydrolase expressed in Escherichia coli JM109 using SAH as substrate preincubated for 10 mins followed by SAH addition and measured after 20 mins by DNTB reagent-based spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.27, ALogP -0.85, HBA 8, HBD 4, PSA 124.52, QED 0.58
Compound (SMILES): CCN(c1cc(/C=C/c2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: NSQSKALENQNXFB-XEMRZEAQSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 666.91, ALogP 6.59, HBA 6, HBD 2, PSA 86.9, QED 0.24
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)Nc1ccc2nccn2c1
InChIKey: MUTDVJUILANKHZ-GFCCVEGCSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (unknown origin)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 406.45, ALogP 2.32, HBA 8, HBD 3, PSA 122, QED 0.47
Compound (SMILES): Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN(C)C(C)(CO)CO)cc2Cl)cccc1-c1ccnc(OCCCN2CCCCC2)c1Cl
InChIKey: LMKOPEMDDXFJSM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 748.75, ALogP 7.22, HBA 10, HBD 2, PSA 124.2, QED 0.11
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4C[C@H]5CC[C@@H](C4)O5)cc3)c2n1
InChIKey: UBDJWLDNVBIAMQ-OYRHEFFESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 437.51, ALogP 4.38, HBA 7, HBD 2, PSA 83.37, QED 0.43
Compound (SMILES): O=C(Nc1nc2cccc(C3=CCN(C(=O)NCC(F)(F)F)CC3)n2n1)C1CC1
InChIKey: HKLVVKBSAHBCAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 408.38, ALogP 2.44, HBA 5, HBD 2, PSA 91.63, QED 0.81
Compound (SMILES): C[C@]1(F)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O
InChIKey: DSZXDHWOUTVAEA-SCVMZPAESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA-dependent RNA polymerase activity assessed as reduction in radiolabeled ribonucleotide monophosphates incorporation into RNA using cIRES template measured after 2 hrs by microscintillation counting method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 557.19, ALogP -0.67, HBA 13, HBD 7, PSA 278.87, QED 0.2
Compound (SMILES): O=C(CCc1ccc(OCc2ccccc2)cc1)NCCC1CCN(Cc2ccccc2)C1
InChIKey: CMTMLSVPOYDDFJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH (1 to 555 residues) expressed in Escherichia coli BL21 DE3 cells assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate incubated for 45 mins followed by substrate addition and measured for 45 mins by fluorescence based assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.6, ALogP 5.23, HBA 3, HBD 1, PSA 41.57, QED 0.44
Compound (SMILES): Cc1nn(-c2ccccc2)c2ncc(C(=O)c3cc(F)ccc3O)cc12
InChIKey: SIOCZFQDFPVIAQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 347.35, ALogP 3.8, HBA 5, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCC4C=NNC4C3)c(Cl)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PCSKFQHKWWNIKM-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of EPHB3 (unknown origin) assessed as residual activity incubated for 5 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 524.03, ALogP 4.12, HBA 7, HBD 2, PSA 86.92, QED 0.39
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC)c([C@H]4O[C@H](C(=O)N[C@@H](C)C(F)(F)F)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3o2)cc1OC
InChIKey: YATALNCQFFCOMZ-FKYLCHGBSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta in human SH-SY5Y cells after 2 hrs by ELISA
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 613.54, ALogP 2.08, HBA 11, HBD 4, PSA 166.15, QED 0.29
Compound (SMILES): COc1cccc(NC(=O)CN2[C@@H]3CCC[C@H]2C[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C3)c1
InChIKey: VWUVDDBTGUXEOG-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 497.59, ALogP 3.48, HBA 7, HBD 2, PSA 98.36, QED 0.55
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2c(C)ccc2CN2CCN(C)CC2)nc1)c1ccccc1
InChIKey: PJPCVVBALDHLAJ-KTMFPKCZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST fused human VEGFR2 cytoplasmic domain (790 to 1356 (end) residues) expressed in baculovirus expression system using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 562.67, ALogP 4.65, HBA 8, HBD 2, PSA 91.73, QED 0.25
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(Cc1cn(CCOCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn1)C(=O)N2C
InChIKey: FXNACIMQXOPNJG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human GST-tagged BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli incubated for 60 mins by alphascreen assay
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 771.79, ALogP 3.77, HBA 12, HBD 2, PSA 202.17, QED 0.15
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3ccc(-c4cn[nH]c4)cc3)CCOCC2)cc1
InChIKey: PWWHZKRNBPXWKY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 406.44, ALogP 2.88, HBA 5, HBD 4, PSA 116.34, QED 0.38
Compound (SMILES): CCOc1ccc(C2=NN(c3ccc(C(=O)N4CCOCC4)cc3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: ZVNGPAMJTDKSOF-UHFFFAOYSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) assessed as inhibition of APC-Asef protein-protein interaction after 2 hrs by fluorescence polarization immunoassay
Measurement: IC50 = 19910 nM (pChEMBL 4.699999809265137)
Descriptors: MW 505.62, ALogP 6.07, HBA 5, HBD 0, PSA 54.37, QED 0.32
Compound (SMILES): Clc1nc(OCc2cn(Cc3ccccc3)nn2)nc(N2CCOCC2)n1
InChIKey: MPQROXMYWXHWMG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.83, ALogP 1.58, HBA 9, HBD 0, PSA 91.08, QED 0.63
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CN)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: SRKVPMHRTMVFDF-ZFOJSEFRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from Wistar rat delta opioid receptor incubated for 3 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 601.66, ALogP 0.41, HBA 8, HBD 8, PSA 231.59, QED 0.09
Compound (SMILES): [2H]C([2H])(Nc1ncnc2c1ccc1nn(C)c(C)c12)c1ccc(C(C)(C)O)cc1
InChIKey: ATIZZBTWIFKCAK-ZWGOZCLVSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 361.45, ALogP 3.66, HBA 6, HBD 2, PSA 75.86, QED 0.58
Compound (SMILES): O=C(C1CC1)N1C2CCC1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2
InChIKey: ACZJULCKNQAJHZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 assessed as level of phosphorylation in presence of peptide substrate 5FAM-KKSRGDYMTMQID and ATP by mobility shift assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 401.45, ALogP 1.14, HBA 8, HBD 2, PSA 99.41, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4)cc2)CC1
InChIKey: VZSJTRWRCGXELP-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 415.5, ALogP 3.31, HBA 7, HBD 2, PSA 76.63, QED 0.68
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2nc3ccc(Cl)cc3s2)cc(OC)c1OC
InChIKey: FTLHKUAREZWECG-LDLYASANSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 516.06, ALogP 5.29, HBA 7, HBD 1, PSA 72.92, QED 0.46
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1ccc(F)c(Cl)c1)O[C@H]1CN2CCC1CC2
InChIKey: STCLPZTXPMXQOZ-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 392.83, ALogP 4.93, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CC1(C)c2cc(Cl)ccc2C(=O)N1c1cccnc1
InChIKey: ZWRDOKLTPMWRSS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 272.74, ALogP 3.63, HBA 2, HBD 0, PSA 33.2, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccc3ccccc3c2)cc1
InChIKey: NVEXRVNVTDIFFP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 458.1 nM (pChEMBL 6.340000152587891)
Descriptors: MW 340.45, ALogP 2.82, HBA 3, HBD 2, PSA 72.19, QED 0.68
Compound (SMILES): Cc1c(COc2ccc3cc(CNC(C)(C)C(=O)O)ccc3c2)cccc1-c1ccccc1
InChIKey: IVOBDXMBKNWWKA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.56, ALogP 6.35, HBA 3, HBD 2, PSA 58.56, QED 0.34
Compound (SMILES): C#CCOc1c(OC)cc2c3c1-c1cc(NC(N)=O)ccc1CC3N(C)CC2
InChIKey: XSQCIGZAAGBMFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-WAY100635 from human 5-HT1A receptor expresssed in stable CHO cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 377.44, ALogP 2.95, HBA 4, HBD 2, PSA 76.82, QED 0.8
Compound (SMILES): CCNCCc1c[nH]c2c1C(=O)C(c1cccnc1)=CC2=O
InChIKey: OFCGMFQAVPDEMP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 295.34, ALogP 2.02, HBA 4, HBD 2, PSA 74.85, QED 0.83
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc(C3CCCC3)c12
InChIKey: WFOYYCHNXIBNJA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 217.27, ALogP 2.22, HBA 2, HBD 2, PSA 61.54, QED 0.77
Compound (SMILES): Cc1c(C(=O)O)ccn1Cc1ccccc1
InChIKey: IKZHQAOKRXYAET-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 215.25, ALogP 2.54, HBA 2, HBD 1, PSA 42.23, QED 0.85
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2C2CCCC2)cc1
InChIKey: JBPKSCNDJZGZJC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay
Measurement: EC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 590.51, ALogP 9.18, HBA 6, HBD 1, PSA 90.38, QED 0.19
Compound (SMILES): C/C(=N\OC(=O)Cc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: GLRKTMBTARJWDW-UDWIEESQSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.33, ALogP 3.07, HBA 4, HBD 1, PSA 67.34, QED 0.46
Compound (SMILES): CC(C)n1cc(NC(=O)CCc2nc(-c3ccc(O)cn3)no2)c(C(=O)O)c1
InChIKey: WKSSNATVXNMZGK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from GRP109A receptor (unknown origin) expressed in 293-EBNA cell membranes by liquid scintillation analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 385.38, ALogP 2.49, HBA 8, HBD 3, PSA 143.37, QED 0.56
Compound (SMILES): COc1ccc([Se]c2cc(-c3ccc(O)cc3)nc3ccc(OC)cc23)cc1
InChIKey: GIPLTXNJPCQLQA-UHFFFAOYSA-N
Target: Cysteine proteinase B (SINGLE PROTEIN), Leishmania mexicana
UniProt: P36400
Assay: Inhibition of Leishmania mexicana rCPB2.8 using Z-FR-AMC as substrate by spectrofluorometric analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 436.37
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3c[nH]c(-c4ccccc4)n3)CCCC2)cc1
InChIKey: FWWDOIFRDPDMSA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 390.44, ALogP 3.65, HBA 4, HBD 4, PSA 107.11, QED 0.39
Compound (SMILES): CC(C)C[C@@H]1N[C@H](C(=O)NCc2ccc(F)cc2)Cc2c1[nH]c1ccccc21
InChIKey: DEPULVQYXCJODH-SFTDATJTSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 379.48, ALogP 4.22, HBA 2, HBD 3, PSA 56.92, QED 0.62
Compound (SMILES): CCS(=O)(=O)N1CC2(CN(c3cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c3)C2)C1
InChIKey: JGSFKMVRJDPUMA-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 460.99, ALogP 3.1, HBA 5, HBD 0, PSA 73.82, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1
InChIKey: JEZNIHXKGRBFON-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-synuclein (unknown origin) aggregation incubated for 3 days by thioflavin T based fluorescence assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 414.44, ALogP 3.16, HBA 6, HBD 5, PSA 135.96, QED 0.41
Compound (SMILES): O=C(c1ccc2c(cnn2-c2ccc(F)cc2)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
InChIKey: DQADIUKFZHPHMS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of wild type human MAGL using 4-methylumbelliferyl butyrate as substrate measured after 5 mins by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 490.56, ALogP 2.9, HBA 7, HBD 0, PSA 74.57, QED 0.44
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccccc1)NOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: VOZQRPZNBJISMA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 506.65, ALogP 7.01, HBA 3, HBD 2, PSA 67.43, QED 0.12
Compound (SMILES): CCN(CC)C(=O)C1=C(C)NC(=S)NC1c1ccc(O)cc1
InChIKey: CPEYPLYYEOLPIZ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate pre-incubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 38920 nM (pChEMBL 4.409999847412109)
Descriptors: MW 319.43, ALogP 2.05, HBA 3, HBD 3, PSA 64.6, QED 0.74
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)c5ccccc5)C4)cc(C)nn23)cc1OC
InChIKey: MDEXPLFSJLTLJE-OAQYLSRUSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 471.56, ALogP 4.04, HBA 7, HBD 1, PSA 80.99, QED 0.46
Compound (SMILES): C[N+]12CCC(c3ccc(-c4cc(C(=O)O)cc5cc(-c6ccc(C(F)(F)F)cc6)ccc45)cc3)(CC1)CC2
InChIKey: LTEDSKLEEXLKDM-UHFFFAOYSA-O
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Inhibition of MRS4174 binding to mouse P2Y14R expressed in HEK293 cells pre-incubated for 30 mins before MRS4174 addition and further incubated for 30 mins by flow cytomtery based competitive fluorescence assay
Measurement: IC50 = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 516.58, ALogP 7.77, HBA 1, HBD 1, PSA 37.3, QED 0.28
Compound (SMILES): OC(CN1CCC2(CCN(CCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1)c1ccccc1
InChIKey: KCDKRLPOCAPTCW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 522.71, ALogP 6.31, HBA 4, HBD 1, PSA 26.71, QED 0.36
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CC(C(=O)O)C3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: BMRGBLOPUXXPDE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 611.09, ALogP 6.63, HBA 7, HBD 1, PSA 101.25, QED 0.21
Compound (SMILES): O=C1Oc2cc(O)c3c(c2[C@@]12c1c(O)cc(O)cc1O[C@H]2c1ccc(O)cc1)O[C@H](c1ccc(O)cc1)[C@@H](O)C3
InChIKey: RNDNBGULZNCSNB-PXRMNYBDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 542.5, ALogP 3.59, HBA 10, HBD 6, PSA 166.14, QED 0.16
Compound (SMILES): CNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccc(F)cc5)cc4F)cccn23)cn1.Cl
InChIKey: LKXRSVMSDSUZLY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 484.51, ALogP 5.59, HBA 5, HBD 1, PSA 68.52, QED 0.34
Compound (SMILES): Cc1c(/C=C/C(=O)c2cc(CN3CCN(c4cccc([N+](=O)[O-])c4)CC3)ccc2O)cccc1-c1ccc2c(c1)OCCO2
InChIKey: YRYQSFHTCNSQHQ-FMIVXFBMSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 591.66, ALogP 6.27, HBA 8, HBD 1, PSA 105.38, QED 0.11
Compound (SMILES): CONC(=O)[C@H]1CC=C(CCC=C(C)C)C[C@@H]1c1ccccc1
InChIKey: HBECBMVZZAFGQI-RBUKOAKNSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)/Bak interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 313.44, ALogP 4.53, HBA 2, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): CSc1nc2ccccc2n1-c1csc(NCC(=O)c2ccc(Cl)cc2)n1
InChIKey: ZUBVNAVETYHORI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 414.94, ALogP 5.15, HBA 7, HBD 1, PSA 59.81, QED 0.35
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NCc1ccc(CN)cc1)c1ccc(OCc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: DGULCRVBNXUFMQ-JCOPYZAKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition and measured for 15 mins by FRET assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 473.62, ALogP 4.78, HBA 4, HBD 3, PSA 93.45, QED 0.31
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2ccccc2Br)cc(OC)c1OC
InChIKey: AADMHMQHAHPDLZ-LDLYASANSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 546.46, ALogP 4.23, HBA 6, HBD 2, PSA 89.13, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1
InChIKey: KUVZDRVPKZSTDF-LJQANCHMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 530.5, ALogP 5.41, HBA 6, HBD 1, PSA 94.07, QED 0.27
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCc2ccccc2)CC(=O)NC2CCC2)nn1CC(C)C
InChIKey: NCXHRJGXCGCKIB-DEOSSOPVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells co-expressing Galphaq16 assessed as increase in intracellular calcium mobilization measured at 1 sec intervals for 90 secs by calcium 5 dye based FLIPR assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 532.69, ALogP 5.01, HBA 6, HBD 2, PSA 94.48, QED 0.32
Compound (SMILES): CCCCCC(O)/C=C/c1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1
InChIKey: VJOKJQWLVBLRPZ-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor expressed in HEK293 cells by calcium-5 dye based FLIPR assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 438.35, ALogP 5.05, HBA 4, HBD 2, PSA 79.53, QED 0.51
Compound (SMILES): Cc1nn(CCO)cc1CN(C)Cc1csc(-c2ccccc2)n1
InChIKey: YOOUCGLWTXTEGZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from recombinant sigma 1 receptor (unknown origin) expressed in baculovirus infected Sf9 cell membranes after 1.5 hrs by scintillation counting analysis
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 342.47, ALogP 2.94, HBA 6, HBD 1, PSA 54.18, QED 0.72
Compound (SMILES): C=CC(=O)NCCOc1cccc2[nH]c(-c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cc12
InChIKey: DXGCNUCUVPATCU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 412.45, ALogP 3.78, HBA 4, HBD 4, PSA 111.48, QED 0.24
Compound (SMILES): CCCCCc1cc(OCC)cc(OCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: IIUUSRKKXMTJCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK cell membrane
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 431.66, ALogP 6.99, HBA 3, HBD 1, PSA 47.56, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C(=O)CCCc4cn(CCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: SVYYVGZMWJYFIE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL T315I mutant using EAIYAAPFAKKK substrate and [gamma-33P]-ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 1087.13
Compound (SMILES): NC(=O)[C@@H]1CCCN1Cc1ccc(OCc2ccccc2F)cc1
InChIKey: VGGFDGHBHZUCNV-SFHVURJKSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 328.39, ALogP 2.85, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): CC(C)N1N=C(C2CCCCC2)c2ccc(Cl)cc2N(c2ccc(NCCNC3CCOCC3)cn2)C1=O
InChIKey: AMYSXPSXAKJZGQ-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at PTHR1 (unknown origin) expressed in CHOK1 cells co-expressing Gs/Gq assessed as reduction in human PTH (1 to 34 residues)-induced cAMP level incubated for 30 mins
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 539.12, ALogP 6.18, HBA 6, HBD 2, PSA 82.09, QED 0.39
Compound (SMILES): Nc1cccc(-c2ccc(C3(C(=O)Nc4ccc(C(=O)NO)cc4)CCCC3)cc2)c1
InChIKey: HTLSIHJKPIRIOC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.49, ALogP 4.51, HBA 4, HBD 4, PSA 104.45, QED 0.28
Compound (SMILES): O=c1n(CCCCN2CCN(c3cccc4sccc34)CC2)nc2c(Br)cccn12
InChIKey: SUPQFIADWRBCSZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 486.44, ALogP 4.08, HBA 7, HBD 0, PSA 45.78, QED 0.39
Compound (SMILES): CN1[C@H](COc2cccnc2F)C[C@H]2C[C@H]21.Cl
InChIKey: MWQAUWWUIBEJON-OAINAWNSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 222.26, ALogP 1.69, HBA 3, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): O=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)c1ncc2ccccn12
InChIKey: KCSUDDCZEAJVHR-QGZVFWFLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotic acid as substrate measured for 68 mins by DCIP based colorimetric assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 375.41, ALogP 3.47, HBA 5, HBD 1, PSA 64.22, QED 0.6
Compound (SMILES): COc1ccc2c3c1O[C@@H]1C3[C@@H](CC[C@H]1N(C)C(=O)/C=C/c1ccoc1)[C@H](NCC1CC1)C2
InChIKey: HIDDSBQOMWJVFM-OSFOLSDVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R (unknown origin) assessed as inhibition of orexin A-induced intracellular Ca2+ release by cell-based assay
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 448.56, ALogP 4.01, HBA 5, HBD 1, PSA 63.94, QED 0.65
Compound (SMILES): O=C(O)c1cccc(-c2ccc(C3(C(=O)Nc4ccc(C(=O)NO)cc4)CCCC3)cc2)c1
InChIKey: LXUDZYCOGQLEHS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.49, ALogP 4.62, HBA 4, HBD 4, PSA 115.73, QED 0.33
Compound (SMILES): Nc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)N2CCOCC2)C2CC2)cc1
InChIKey: NGEJMWYVPXNNDK-XZOQPEGZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by FRET assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 488.61, ALogP 1.44, HBA 6, HBD 3, PSA 125.2, QED 0.46
Compound (SMILES): CS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)[C@H]1F)C2
InChIKey: PIDRMKNRRUHEKK-LUKYLMHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 incubated for 15 mins using Gly-Pro-7-AMC substrate
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 416.43, ALogP 1.09, HBA 7, HBD 1, PSA 90.45, QED 0.81
Compound (SMILES): CN1CCC(N(C)c2nc(N(C)CCC#N)c3sc(C(C)(C)C)cc3n2)C1
InChIKey: IIIBKWKCKFKYOT-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 386.57, ALogP 3.48, HBA 7, HBD 0, PSA 59.29, QED 0.78
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(C(=O)c4cccnc4)cc3)sc2c1
InChIKey: SVNXVLSQFKQHSG-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 389.44, ALogP 4.18, HBA 6, HBD 1, PSA 81.18, QED 0.52
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)NCCc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21.N.N
InChIKey: WGJXDDFPUZREMR-BQTMTNBUSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Displacement of pyrene-labeled 7-methylguanosine-pentaphosphate probe from murine eIF4E assessed as decrease in fluorescence intensity incubated for 15 mins by fluorescence assay
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 599.43, ALogP -0.92, HBA 12, HBD 7, PSA 254.24, QED 0.09
Compound (SMILES): COc1c(S(C)(=O)=O)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1CC(c2ncc(C(F)(F)F)cc2Cl)C1
InChIKey: LTZZDIGOHHZSSD-JTQLQIEISA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of GlyT1 in rat primary cortical neurons assessed as reduction in radiolabeled glycine uptake by scintillation proximity assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 560.9, ALogP 4.74, HBA 6, HBD 0, PSA 85.8, QED 0.47
Compound (SMILES): CC(C)CN[C@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: PPMCDHOGVXMNOY-YADHBBJMSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 2692 nM (pChEMBL 5.570000171661377)
Descriptors: MW 439.6, ALogP 3.08, HBA 5, HBD 3, PSA 100.35, QED 0.56
Compound (SMILES): O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1)c1cc(-c2ccccc2)on1
InChIKey: KEHIQDJENNRLHR-RRPUWOKSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 523.62, ALogP 1.63, HBA 7, HBD 3, PSA 133.64, QED 0.43
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCC(N)=O)C4)C3)cnc12
InChIKey: FATSWIDSLHDFRU-SJORKVTESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by calcium 6 dye-based FLIPR assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 516.48, ALogP 4.07, HBA 7, HBD 1, PSA 93.17, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OCCN2CCOCC2)cc1
InChIKey: HLIXOQRYGLWYLS-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 563.72, ALogP 2.37, HBA 8, HBD 2, PSA 117.64, QED 0.36
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)c1
InChIKey: QFNMVMRJMWANBY-NSHDSACASA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: Inhibition of recombinant human full-length His-tagged CAMK1D expressed in baculovirus expression system using autocamtide-2 as substrate preincubated for 15 mins followed by ATP addition and measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 390.47, ALogP 0.65, HBA 8, HBD 3, PSA 144.3, QED 0.67
Compound (SMILES): N#CC1(C(=O)N2CC=C(c3cccc4nc(NC(=O)C5CC5)nn34)CC2)CC1
InChIKey: IMVMEMWELLQQQP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 1123 nM (pChEMBL 5.949999809265137)
Descriptors: MW 376.42, ALogP 2, HBA 6, HBD 1, PSA 103.39, QED 0.88
Compound (SMILES): CCOP(=O)(CC)c1ccc2oc(-c3ccc(F)cc3)nc2c1
InChIKey: NQUPOKARLMQCBY-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.3, ALogP 4.59, HBA 4, HBD 0, PSA 52.33, QED 0.64
Compound (SMILES): CC(C)=CCC[C@H](C)[C@@H]1C=C[C@]2(C(=O)O)[C@@H](CC(C)=C[C@H]2/C=C(\C)[C@H]2CC[C@H](C(=O)O)CC2)C1
InChIKey: OTBMTWUPWVANPM-BNAFIAHISA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)/Bak interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 468.68, ALogP 7.44, HBA 2, HBD 2, PSA 74.6, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1cccc(O)n1)C(=O)[C@@]1(C)CO1
InChIKey: WGJXQNFLBIZFAD-ILSPQUDCSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 143.49 nM (pChEMBL 6.840000152587891)
Descriptors: MW 593.68, ALogP 1.12, HBA 8, HBD 4, PSA 170.33, QED 0.25
Compound (SMILES): Nc1cc(-c2cn(-c3ccccc3)c3cnccc23)ccn1
InChIKey: NOAYWSNRHLCNJQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in Sf21 cells using Ulight-glycogen synthase as substrate incubated for 60 mins by TR-FRET LANCE method
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 286.34, ALogP 3.67, HBA 4, HBD 1, PSA 56.73, QED 0.61
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@H]1C/C=C/CCC(=O)Nc2cc(F)ccc2-c2c[nH]c1n2
InChIKey: SPZHLCDTPUIUDK-YLQOSACBSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of recombinant human activated coagulation factor XI using pyro-Glu-Pro-Arg-pNA as substrate by spectrophotometry
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 532.97, ALogP 4.39, HBA 7, HBD 3, PSA 130.48, QED 0.26
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3cncnc3)nc12
InChIKey: KGPVLUASGQKUHA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Displacement of tracer from PKN2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 47660 nM (pChEMBL 4.320000171661377)
Descriptors: MW 239.24, ALogP 1.12, HBA 4, HBD 2, PSA 97.55, QED 0.7
Compound (SMILES): B.CP(c1ccccc1)c1ccc(O)cc1
InChIKey: CVXWCCHYGCGDJZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human Gal4-fused ERalpha expressed in HEK293 cells assessed as inhibition of E2-induced transcriptional activation after 24 hrs by luciferase/beta-galactosidase reporter gene assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 230.06