lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIKey: KBKWLFSNXVDEST-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 258.29, ALogP 3.99, HBA 1, HBD 1, PSA 37.3, QED 0.9
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NCC(N)c3ccccc3Br)nc21
InChIKey: AMVNTUWCXDXBDD-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 418.34, ALogP 3.45, HBA 7, HBD 3, PSA 93.68, QED 0.59
Compound (SMILES): CN1C(=O)[C@H](CCc2ccccc2)N(C)C(=O)[C@@H](N2CCCC2=O)Cc2cccc(c2)Oc2cccc(c2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: UIDYMYDRAMWQDP-CHQNGUEUSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 664.73, ALogP 4.53, HBA 5, HBD 1, PSA 99.26, QED 0.42
Compound (SMILES): CN(C)C(=O)C(CCN1C[C@H](F)C[C@H]1C(=O)NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: JXEOKFJSXAQOOQ-NDKRRWIDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 682.71, ALogP 5.89, HBA 5, HBD 1, PSA 59.13, QED 0.23
Compound (SMILES): Cc1cccc([C@H]2c3ccsc3CCN2C(=O)CNCC(C)C)n1
InChIKey: OVUGAMKQXDOHDJ-LJQANCHMSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of HHAT (unknown origin) assessed as inhibition constant by Pal-CoA Competitive assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 343.5, ALogP 3.17, HBA 4, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCOCC3)CC4)nc2N1C1CCOCC1
InChIKey: NHRDZMBJEDCSLY-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 540.4 nM (pChEMBL 6.269999980926514)
Descriptors: MW 565.68, ALogP 2.19, HBA 10, HBD 1, PSA 112.6, QED 0.54
Compound (SMILES): Cc1ccc(CNC(=O)c2cnn(Cc3ccc(Cn4cccn4)cc3)c2)c(F)c1
InChIKey: FLXKUVMQIHUOBX-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-D-Pro-Phe-Arg-AFC peptide substrate measured after 1 mins by fluorometric assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.46, ALogP 3.55, HBA 5, HBD 1, PSA 64.74, QED 0.51
Compound (SMILES): Cc1nn(CC2CC2)c(C)c1-c1cccc(-c2ccnc3nc[nH]c23)c1
InChIKey: HJSMUNVVSMUXJL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (E352-M457) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 343.43, ALogP 4.52, HBA 4, HBD 1, PSA 59.39, QED 0.59
Compound (SMILES): Cc1cccc2c1OC1(C=C2)CCNCC1
InChIKey: LGQAAJLYGRSHPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 2055 nM (pChEMBL 5.690000057220459)
Descriptors: MW 215.3, ALogP 2.52, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(F)(F)F)cc1OCCNCCCF
InChIKey: NODYJIOXWJBFFN-IQGLISFBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ERaplha by multiplexed assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 477.55, ALogP 5.7, HBA 3, HBD 2, PSA 40.29, QED 0.31
Compound (SMILES): C[C@](O)(Cn1cc(C#N)c2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: MRIUEMOWTKOKFW-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 430.36, ALogP 3.93, HBA 5, HBD 2, PSA 101.84, QED 0.61
Compound (SMILES): COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c1cccc(C(F)F)n1
InChIKey: SKWDOWYVGZFBQX-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: For the assay, 11 different concentrations in the range from 20 μM to 0.073 nM were prepared from a 2 mM solution of the test substance in DMSO. For the assay, 50 nl of the respective solution were pipetted into a black low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2 μl of a solution of Irak4 in assay buffer [50 mM HEPES pH 7.5, 5 mM MgCl2, 1.0 mM dithiothreitol, 30 μM activated sodium orthovanadate, 0.1% (w/v) of bovine gamma-globulin (BGG) 0.04% (v/v) nonidet-P40 (Sigma)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the kinase reaction. The kinase reaction was then started by addition of 3 μl of a solution of adenosine triphosphate (ATP, 1.67 mM=final concentration in 5 μl of assay volume: 1 μM) and peptide substrate (0.83 μM=final concentration in 5 μl assay volume: 0.5 μM) in assay buffer, and the resulting mixture was incubated at 22° C. for the reaction time of 45 min. The concentration of the Irak4 was adjusted to the respective activity of the enzyme and set such that the assay was carried out in the linear range. Typical concentrations were in the order of about 0.2 nM. The reaction was stopped by addition of 5 μl of a solution of TR-FRET detection reagents [0.1 μM streptavidin-XL665 (Cisbio Bioassays; France, catalogue No. 610SAXLG) and 1.5 nM anti-phosphoserin antibody [Merck Millipore, STK Antibody, catalogue No. 35-002] and 0.6 nM LANCE EU-W1024-labelled anti-mouse-IgG antibody (Perkin-Elmer, product No. AD0077, alternatively it is possible to use a terbium cryptate-labelled anti-mouse-IgG antibody from Cisbio Bioassays) in aqueous EDTA solution (100 mM EDTA, 0.4% [w/v] bovine serum albumin [BSA] in 25 mM HEPES pH 7.5).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.43, ALogP 2.49, HBA 7, HBD 1, PSA 98.58, QED 0.63
Compound (SMILES): Cn1ncc2c(NCc3ccc(F)cc3F)nc(NCC(N)c3ccccc3)nc21
InChIKey: XFZGLBYEYFXORS-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 820.3 nM (pChEMBL 6.090000152587891)
Descriptors: MW 409.44, ALogP 3.37, HBA 7, HBD 3, PSA 93.68, QED 0.43
Compound (SMILES): C[C@@H]1COCCN1c1cc(N2CCOC[C@@H]2C)nc2sc(-c3nccs3)nc12
InChIKey: TYKIHOZLMCHMJV-OLZOCXBDSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)-driven CHK1 phosphorylation
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 417.56, ALogP 3.27, HBA 9, HBD 0, PSA 63.61, QED 0.65
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2cccc(OC(F)(F)F)c2)o1
InChIKey: YREPAWBBDLKBKG-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 626.6, ALogP 4.98, HBA 11, HBD 3, PSA 164.35, QED 0.16
Compound (SMILES): CCOc1ccc2c(-c3ccc(C(=O)O)c(C(C)C)c3)ncnc2c1
InChIKey: NWXLOTLDKWYYDP-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5S9
Assay: Inhibition of CaMKK1 (unknown origin) incubated for 20 mins in presence of kinase tracer 236 by TR-FRET
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 336.39, ALogP 4.52, HBA 4, HBD 1, PSA 72.31, QED 0.74
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)[C@H]3CC[C@@H](N)CC3)C2)cn(C)c1=O
InChIKey: NNXNRLWJLCBTNY-SJBKTWHCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.61, ALogP 3.47, HBA 6, HBD 1, PSA 86.15, QED 0.64
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)[C@@H]3CCN(c4ccc5ncc(-c6ccccn6)n5n4)C3)cc2C(F)(F)F)CC1
InChIKey: WYCSRUVPJUYDGP-OAQYLSRUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 564.62, ALogP 4.02, HBA 8, HBD 1, PSA 81.9, QED 0.38
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(C(=O)Nc5nc6c(C(N)=O)cccc6[nH]5)c(Cl)c4)n3)cc2nn1C
InChIKey: NTRILMYKFBMEBC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 581.04, ALogP 5.06, HBA 9, HBD 4, PSA 159.74, QED 0.2
Compound (SMILES): Cc1ccccc1CNC(=O)C1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: PRDQLKPGJGJZPK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human human carbonic anhydrase II assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 415.52, ALogP 1.81, HBA 4, HBD 2, PSA 109.57, QED 0.78
Compound (SMILES): CCc1cc(N[C@@H]2CCCN(CC)C2)nnc1-c1ccc(C#N)cc1O
InChIKey: IDJXFPLTVKYTGT-MRXNPFEDSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as reduction in IL-1beta release preincubated with compound for 3 hrs followed by nigericin stimulation and measured after 1 hrs by AlphaLISA assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 351.45, ALogP 3.18, HBA 6, HBD 2, PSA 85.07, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)N[C@H]2CCN(c3cccc([N+](=O)[O-])n3)C2)c1
InChIKey: KCHMTPHYMJFNEW-LBPRGKRZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 422.49, ALogP 1.2, HBA 7, HBD 3, PSA 143.49, QED 0.37
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)ccc(OCCNCCCF)c2F)N1CC(F)(F)CO
InChIKey: MULLTNVDYCQIAT-PUAOIOHZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ERaplha by multiplexed assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 511.54, ALogP 4.74, HBA 4, HBD 3, PSA 60.52, QED 0.26
Compound (SMILES): COc1ccccc1COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)C[C@H]1c1ccc(Cl)cc1
InChIKey: ZRKPOOPDGHADLG-VXKWHMMOSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 469.97, ALogP 4.86, HBA 5, HBD 0, PSA 65.07, QED 0.54
Compound (SMILES): CCN1C(=O)N=C(Nc2cc(C)c(C)cc2C)N2C1=NCC2c1ccccc1
InChIKey: DURPTYYCGPVFOA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition Assay: Evaluation of a human P2X7 receptor inhibitory activity Stably expressing cell line (1321N1 cell transfected with the human P2X7 receptor gene (GenBank accession number NM_002562.5 including T606C and G952A SNP)) was used. The cells were seeded in a 384-well microtiter plate at a concentration of 8000 cells/well and cultured in the medium (10% fetal bovine serum, 25 mM HEPES, 1% penicillin and streptomycin in DMEM) for one day at 37° C. under 5% carbon dioxide atmosphere. After replacing with 20 μL of the HBSS buffer (20 mM HEPES, 55.6 mM D-glucose, 1× HBSS(−), pH7.4-7.5), 15 μL of 17.3 μM Yo-Pro solution in the HBSS buffer was added. The plate was placed in high-throughput cellular screening system FLIPR TETRA (Molecullar Devices, LLC.) and 15 μL of 130 μM BzATP solution in the HBSS buffer was added. Measurement of fluorescence intensity by FLIPR TETRA was started. After eight minutes, 15 μL of DMSO solutions containing different concentrations of the compound of the present invention as prepared by dilution with the HBSS buffer were dispensed to each well through the built-in automatic dispenser, and the measurement of fluorescence intensity was continued for 20 minutes. The maximum fluorescence intensity without the compound of the present invention is calculated as 0% inhibition and the maximum fluorescence intensity when the reference compound was added is calculated as 100% inhibition.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 375.48, ALogP 4.25, HBA 4, HBD 1, PSA 60.3, QED 0.87
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cnn(C5CCCC5)c4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: SXKJHBJVKCAXFA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 606.13, ALogP 6.9, HBA 9, HBD 2, PSA 115.66, QED 0.18
Compound (SMILES): N#Cc1ccc(-c2cncc(C(=O)N3CCCC3)c2)cc1F
InChIKey: CBJYDUHAJUCMKS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 295.32, ALogP 3, HBA 3, HBD 0, PSA 56.99, QED 0.86
Compound (SMILES): Cn1cc(-c2ccnc(Nc3ccc(OCCOCCn4ccnc4[N+](=O)[O-])cc3)n2)c2ccccc21
InChIKey: GRYNKDXTDXAKEL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by mobility shift assay
Measurement: IC50 = 9374 nM (pChEMBL 5.03000020980835)
Descriptors: MW 499.53, ALogP 4.58, HBA 10, HBD 1, PSA 122.16, QED 0.16
Compound (SMILES): Cc1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: KJMWFWCUEXVVSF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of N-terminal GST tagged BLK (1 to 505 end residues) (unknown origin) expressed in Sf21insect cells by time resolved fluorescence based assay
Measurement: IC50 = 1635 nM (pChEMBL 5.789999961853027)
Descriptors: MW 528.62, ALogP 6.21, HBA 6, HBD 4, PSA 122.03, QED 0.18
Compound (SMILES): CC(=O)N[C@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@@H](C(=O)NCC(F)(F)F)NC(=O)CNC1=O
InChIKey: UODZWNBRIWCZRQ-PMACEKPBSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 506.48, ALogP 1.36, HBA 5, HBD 4, PSA 125.63, QED 0.5
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2cccn2c1=O)c1cccc2ccccc12
InChIKey: KRBGHLOBRAQGSR-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 346.39, ALogP 2.53, HBA 5, HBD 1, PSA 68.4, QED 0.62
Compound (SMILES): CC(=O)N1CCc2ccc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)cc2C1
InChIKey: JEZXMQDUAGEGLR-CALCHBBNSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 7.61 nM (pChEMBL 8.119999885559082)
Descriptors: MW 448.49, ALogP 3.83, HBA 6, HBD 3, PSA 96.17, QED 0.66
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1cc(-c2ccnn2C)ccc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: KNKLXKBJJSPVFJ-VWLOTQADSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 574.53, ALogP 6.35, HBA 4, HBD 1, PSA 67.23, QED 0.27
Compound (SMILES): COCCC(=O)N1CCC(O)(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: FAZGZSIAUUOWKB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 458.43, ALogP 3.29, HBA 5, HBD 1, PSA 56.25, QED 0.65
Compound (SMILES): C[C@H]1C[C@H](NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CCN1
InChIKey: VTJXGUKIIWTSQP-ZWWNWMRKSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 456.51, ALogP -0.71, HBA 11, HBD 5, PSA 165.37, QED 0.34
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(CN3CCN(C)CC3)cc(C(F)(F)F)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
InChIKey: ORGAJFAIHVVNPY-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 5.48 nM (pChEMBL 8.260000228881836)
Descriptors: MW 687.77, ALogP 5.53, HBA 8, HBD 2, PSA 104.1, QED 0.27
Compound (SMILES): CC1CC(F)(F)CCN1Cn1c(Cc2c(F)cccc2Cl)noc1=O
InChIKey: GDWOTAOTLXIBSW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor by calcium flux assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 375.78, ALogP 3.3, HBA 5, HBD 0, PSA 51.27, QED 0.82
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1Cc1cn(Cc2ccccc2)nn1
InChIKey: ANBAHHYGQBKXEV-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 513.56, ALogP 2.61, HBA 10, HBD 2, PSA 147.77, QED 0.31
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc(F)cc(NC(=O)CCCCCCCCN)c3)oc12
InChIKey: NAEFTGAIIHHMJA-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant CYP1A1 (unknown origin) using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition incubated for 15 mins by EROD assay
Measurement: IC50 = 989.6 nM (pChEMBL 6)
Descriptors: MW 550.63, ALogP 6.41, HBA 7, HBD 2, PSA 113.02, QED 0.15
Compound (SMILES): CC(C)c1cn(COCc2ccccc2)c(=O)n(O)c1=O
InChIKey: MYOXMJLGVXLZDS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RNase H polymerase activity
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.32, ALogP 1.54, HBA 6, HBD 1, PSA 73.46, QED 0.85
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)NC1(c2ccccc2)CC1
InChIKey: QHYCCEDTBJLLJE-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 2798.98 nM (pChEMBL 5.550000190734863)
Descriptors: MW 568.1, ALogP 4.03, HBA 7, HBD 6, PSA 140.3, QED 0.13
Compound (SMILES): CC(C)c1ccc(N(C)c2ccnc(Nc3ccc(-c4nc5cc(F)c(F)cc5[nH]4)cc3)n2)cc1
InChIKey: YAARIUWCZZVAFB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 470.53, ALogP 6.93, HBA 5, HBD 2, PSA 69.73, QED 0.28
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(C2CCOCC2)n1
InChIKey: CFJJIRCSCARUHB-NSHDSACASA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from N-terminal GST-fused truncated recombinant human mTOR (1360 to 2549 residues) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 406.44, ALogP 2.57, HBA 8, HBD 1, PSA 99.28, QED 0.83
Compound (SMILES): Oc1ccc(O)c2c1sc1nncn12
InChIKey: VQAMGVVQVZCTNJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal MBP tagged/C-terminal TNKS2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 207.21, ALogP 1.36, HBA 6, HBD 2, PSA 70.65, QED 0.55
Compound (SMILES): C[C@H]1NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: CDHOQEHTFUNKKJ-IMAQRSJWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 965.07, ALogP -0.08, HBA 12, HBD 12, PSA 367.2, QED 0.03
Compound (SMILES): c1ccc(CCN2CCC3(CCN(Cc4ccccc4)C3)C2)cc1
InChIKey: WJBLZSQDYSZFPZ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-(+)-DTG from rat liver homogenate S2R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 320.48, ALogP 3.83, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cc1cc(N)nc(C#Cc2cc(CCN(C)C)cc(F)c2F)c1.Cl.Cl
InChIKey: JFDQQZHYMAJWLN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 315.37, ALogP 2.75, HBA 3, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): C/C(=C\C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)C(C)C.[Na+].[Na+].[Na+]
InChIKey: FHJJAKHUFQUWRB-UYZWHREYSA-K
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal His-tagged human JAK2 (826 to 1132 residues) expressed in Sf21 cells incubated for 30 mins in presence of ATP by LANCE Ultra assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 714.96, ALogP 6.08, HBA 9, HBD 3, PSA 190.8, QED 0.17
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)cc(F)c3F)cc2/C1=C/c1ccc[nH]1
InChIKey: MPLDUXKHRPCKJV-SXGWCWSVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 369.35, ALogP 4.54, HBA 2, HBD 3, PSA 56.92, QED 0.47
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: BPNIVDNFCGVIJA-NRFANRHFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-treated mouse BMDM cells assessed as inhibition of ATP-stimulated IL-1beta release incubated for 30 mins followed by ATP stimulation for 1 hr by ELISA method
Measurement: IC50 = 6.88 nM (pChEMBL 8.15999984741211)
Descriptors: MW 457.55, ALogP 3.51, HBA 5, HBD 2, PSA 118.41, QED 0.49
Compound (SMILES): CCN(c1ccc(OCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: QTPQOIHVKILQDG-HJKIFDGESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 11230 nM (pChEMBL 4.949999809265137)
Descriptors: MW 1048.34
Compound (SMILES): C=C(C)C(O)CC/C(C)=C/Cc1c(O)cc(CCCCC)cc1O
InChIKey: AXEVFBMIKLHKQY-CXUHLZMHSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 transfected in HEK293 cells assessed as desensitization by measuring inhibition of AITC induced increase in intracellular Ca2+ concentration preincubated for 5 mins followed by AITC stimulation by Fluo4-AM dye based assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.48, ALogP 5.04, HBA 3, HBD 3, PSA 60.69, QED 0.42
Compound (SMILES): C[C@](O)(Cn1cc(F)c2ccccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SFWNEEFKVCGGMU-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 405.35, ALogP 4.06, HBA 4, HBD 2, PSA 78.05, QED 0.64
Compound (SMILES): C#CCN(CC)C(=O)Oc1cccc2c(CN(C)CCC3CCCCCC3)c[nH]c12
InChIKey: RYFYERZCXQBRAD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 7526 nM (pChEMBL 5.119999885559082)
Descriptors: MW 409.57, ALogP 5.41, HBA 3, HBD 1, PSA 48.57, QED 0.47
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc(CS(C)(=O)=O)cc4)nc3c2)cnc2c1NCCO2
InChIKey: RCCPGGOXAZPPJZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation at Ser376 residue preincubated for 60 mins followed by alphaCD3/alphaCD28 DynabeadsTM stimulation for 15 mins by AlphaLISA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 461.55, ALogP 4.09, HBA 8, HBD 2, PSA 106.1, QED 0.46
Compound (SMILES): CCc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)C4=CC5C=CC=CC5N4)CC3)CC2)c1Cl
InChIKey: FOJAWPAIUACMCV-ZJBHJZIXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 495.11, ALogP 4.69, HBA 4, HBD 2, PSA 47.61, QED 0.58
Compound (SMILES): O=C1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC(F)(F)F
InChIKey: VXXHFHBGNMSWMO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 478.4, ALogP 1.72, HBA 5, HBD 1, PSA 95.48, QED 0.58
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: IGFAIZMGHCSJKW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 1782 nM (pChEMBL 5.75)
Descriptors: MW 662.61, ALogP 7.4, HBA 11, HBD 1, PSA 144.05, QED 0.07
Compound (SMILES): CN1C(=O)N=C(NCc2ccccc2)N2C1=NCC2c1cc(F)c(F)c(F)c1
InChIKey: IIKHUDONLSKHKE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition Assay: Evaluation of a human P2X7 receptor inhibitory activity Stably expressing cell line (1321N1 cell transfected with the human P2X7 receptor gene (GenBank accession number NM_002562.5 including T606C and G952A SNP)) was used. The cells were seeded in a 384-well microtiter plate at a concentration of 8000 cells/well and cultured in the medium (10% fetal bovine serum, 25 mM HEPES, 1% penicillin and streptomycin in DMEM) for one day at 37° C. under 5% carbon dioxide atmosphere. After replacing with 20 μL of the HBSS buffer (20 mM HEPES, 55.6 mM D-glucose, 1× HBSS(−), pH7.4-7.5), 15 μL of 17.3 μM Yo-Pro solution in the HBSS buffer was added. The plate was placed in high-throughput cellular screening system FLIPR TETRA (Molecullar Devices, LLC.) and 15 μL of 130 μM BzATP solution in the HBSS buffer was added. Measurement of fluorescence intensity by FLIPR TETRA was started. After eight minutes, 15 μL of DMSO solutions containing different concentrations of the compound of the present invention as prepared by dilution with the HBSS buffer were dispensed to each well through the built-in automatic dispenser, and the measurement of fluorescence intensity was continued for 20 minutes. The maximum fluorescence intensity without the compound of the present invention is calculated as 0% inhibition and the maximum fluorescence intensity when the reference compound was added is calculated as 100% inhibition.
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 387.37, ALogP 3.03, HBA 4, HBD 1, PSA 60.3, QED 0.82
Compound (SMILES): N[11C](=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccnc3)cc2)c(Cl)c1
InChIKey: LOOCZNLSXJHWTG-GCSHDQMLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 407.9, ALogP 4.96, HBA 4, HBD 1, PSA 68.45, QED 0.63
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: ANIPTCWKQVODOH-KRWDZBQOSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.43, ALogP 4.24, HBA 7, HBD 3, PSA 93.68, QED 0.43
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(/N=N/c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: UENYJBNYNBUBSV-TWINBAIPSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human V1b receptor transfected in HEK293 cells incubated for 1 hr by IP-one HTRF assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1188.37
Compound (SMILES): CN([C@@H](Cc1ccc(C(=N)N)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)S(=O)(=O)c1ccccc1
InChIKey: VDPXULWJJLFSHG-DHWXLLNHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease by biochemical enzymatic assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 795.89, ALogP 3.76, HBA 8, HBD 6, PSA 223.79, QED 0.05
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(NC3CCC(S(=O)(=O)N4CCCC4)CC3)c3ncc(C4=CCCCC4)n3n2)CC1
InChIKey: JDLZZXNMBJIBEH-SAXTUKQPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-D835Y mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 541.77, ALogP 4.52, HBA 8, HBD 3, PSA 117.65, QED 0.47
Compound (SMILES): COC1CCN(c2cc(C(=O)NS(=O)(=O)N(C)C)nc3c2c(C2CCC2)nn3-c2ccc(F)cc2)CC1
InChIKey: VQHIABNUZGYFSY-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days in presence of compound 5 followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 530.63, ALogP 2.98, HBA 8, HBD 1, PSA 109.66, QED 0.5
Compound (SMILES): COc1cc(F)ccc1-c1noc(C2CCCN(c3ccc(F)cc3)C(=O)C2)n1
InChIKey: LCFJJKGEYNQJQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.4, ALogP 4.32, HBA 5, HBD 0, PSA 68.46, QED 0.65
Compound (SMILES): O=C(Cc1ccc(O)cc1)Nc1nnc(CCCNc2nonc2/C(=N\O)NCCc2ccc(F)cc2)s1
InChIKey: GLRNZXAXXURYQD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-Trp as substrate incubated for 1 hr
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 540.58, ALogP 2.96, HBA 11, HBD 5, PSA 170.68, QED 0.06
Compound (SMILES): C#Cc1cc(NC(=O)c2ccc(-n3ccc(C#N)c3)nn2)c(C(=O)[O-])cc1F.[Li+]
InChIKey: ULTXOIIJEDHPOK-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Competitive inhibition of 5-FAM labelled diABZI binding to recombinant wildtype human STING R232 variant C-terminal domain (139 to 378 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 10 mins by fluorescence polarization assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 375.32, ALogP 2.21, HBA 6, HBD 2, PSA 120.9, QED 0.67
Compound (SMILES): CC(C)(C)NC(=O)C[C@H](NC(=O)c1cc(-c2ccccc2)ccn1)C(=O)NCc1cccc(B(O)O)c1
InChIKey: JTORTLWQXJEIBY-QHCPKHFHSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20s immunoproteasome beta-5i subunit
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 502.38
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HGWPPASKUKSILH-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 583.57, ALogP 3.93, HBA 8, HBD 3, PSA 146.16, QED 0.24
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1OCc1ccccc1
InChIKey: PXQAGCHSGRCYSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by beta scintillation counter method
Measurement: Ki = 241.3 nM (pChEMBL 6.619999885559082)
Descriptors: MW 361.49, ALogP 4.96, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): O=C(O)c1ccc2cccc(NS(=O)(=O)c3ccccn3)c2n1
InChIKey: AWMIKVVMSSOIGV-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to C-terminal 6His-tagged full length biotin-labeled NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 assessed as dissociation constant by BLI assay
Measurement: Kd = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.34, ALogP 2.13, HBA 5, HBD 2, PSA 109.25, QED 0.76
Compound (SMILES): COc1cc(O)c(Cl)cc1/C=C/C(=O)c1cccc(O)c1
InChIKey: SWEDRZZPVYBXLT-AATRIKPKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Mixed type inhibition of DPP4 (unknown origin) using varying concentrations of GP-BAN as substrate assessed as inhibition constant
Measurement: Ki = 17350 nM (pChEMBL 4.760000228881836)
Descriptors: MW 304.73, ALogP 3.66, HBA 4, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3=CCCC3)cc2)[C@H]1NC(C)=O
InChIKey: XVLBHZPQDZUIEM-ISJGIBHGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 440.58, ALogP 4.21, HBA 4, HBD 3, PSA 87.66, QED 0.51
Compound (SMILES): COc1cc(CNC(=O)CCCc2ccc(I)s2)ccc1O
InChIKey: CDCZROJPKZKELR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of capsaicin-induced intracellular calcium accumulation preincubated for 5 mins followed by capsaicin stimulation by Fluo4-AM based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.3, ALogP 3.71, HBA 4, HBD 2, PSA 58.56, QED 0.66
Compound (SMILES): COc1cc(C(=O)O)cc2sc(N3CCN(Cc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3C)nc12
InChIKey: JPEHHEUXHNQIIX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GAL4-FXR-LBD expressed in HEK293T cells assessed as transcriptional activity measured after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 573.5, ALogP 6.55, HBA 8, HBD 1, PSA 91.93, QED 0.27
Compound (SMILES): COCCOc1cc(Nc2cc(NC(C)=O)ncc2-c2ccccn2)nc(S(C)(=O)=O)c1
InChIKey: COSYLMZYNGUKPD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 JH2 (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 457.51, ALogP 2.67, HBA 9, HBD 2, PSA 132.4, QED 0.47
Compound (SMILES): CN(C)c1ncc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2C(=O)Nc2ccc(OC(F)(F)F)cc2)s1
InChIKey: CTHYOLLAAJPWMG-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by LC-MS analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 626.58, ALogP 7.1, HBA 7, HBD 2, PSA 96.55, QED 0.14
Compound (SMILES): Cc1nc(NC(=O)N2C[C@H](Nc3ccc(C(=O)NO)cn3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: PFCDMTDGYSMOTA-CVEARBPZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 592.6, ALogP 3.44, HBA 9, HBD 5, PSA 175.46, QED 0.2
Compound (SMILES): C[C@H]1C(=O)N(C)C=Cc2cc(OCCOc3ccc4c(c3)C=CN(C)C(=O)[C@@H]4C)ccc21
InChIKey: HXVCPXGIAZLACO-QZTJIDSGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 432.52, ALogP 4.24, HBA 4, HBD 0, PSA 59.08, QED 0.66
Compound (SMILES): Cc1nc2nc(C)c(C[C@@H]3CCN(c4cnc(-c5ccc(CN6CCOCC6)cc5)cn4)C3)c(C)n2n1
InChIKey: UZYLUEXFFFDOLC-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 498.64, ALogP 3.41, HBA 9, HBD 0, PSA 84.57, QED 0.4
Compound (SMILES): CCC(C)C1(CCOc2cc(Cl)cc(CC(=O)O)c2)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: BGYPBEYAVLDOEX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma (182 to 505 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 521.51, ALogP 7.33, HBA 5, HBD 1, PSA 62.66, QED 0.32
Compound (SMILES): CCOc1ccc(Cc2nc3cc(OC(=O)N4CCC4)ccc3n2CCC(C)C)cc1
InChIKey: ZJWOQJYRYQBQGK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Pseudo-irreversible inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 421.54, ALogP 5.28, HBA 5, HBD 0, PSA 56.59, QED 0.5
Compound (SMILES): NCCn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1
InChIKey: ADOQKQOXWZUCTJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as ionophore-stimulated LTB4 release preincubated for 15 mins by competitive immunoassay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 334.74, ALogP 2.28, HBA 7, HBD 1, PSA 91.74, QED 0.77
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(C(=O)N4CCCC(C(=O)N5CCN(CCO)CC5)C4)cc1F)(C3)C2
InChIKey: NUKRNFCMYGOKOE-QNXIOAPASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 583.75, ALogP 3.68, HBA 5, HBD 3, PSA 105.22, QED 0.47
Compound (SMILES): Cc1ccc(CNc2nc(NCC(C)N)nc3c2cnn3C)cc1Cl
InChIKey: FTLCUYRHXKKNOB-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 359.87, ALogP 2.7, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): CCOC(=O)COC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: CEZXOHRHAYAEHJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in human whole blood assessed as inhibition of LPS/ATP induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 60 mins by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 307.39, ALogP 4.05, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): Cc1ccc(-c2ccc(C3(C(=O)O)CC3)cc2F)cc1F
InChIKey: DUOLCIAVHVAETC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 14.27 nM (pChEMBL 7.849999904632568)
Descriptors: MW 288.29, ALogP 4.06, HBA 1, HBD 1, PSA 37.3, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)/N=C(/N=C(\N)NC(=O)c2ccccc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: SXJNTQNHGSDPTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 615.12, ALogP 4.64, HBA 5, HBD 2, PSA 138.81, QED 0.24
Compound (SMILES): Cl.NCCCCN1N=C(/C=C/c2ccc(O)cc2)c2ccc(C(=O)NCCCc3ccccc3)cc2N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: NRVZLDLOJJURKQ-MGXPCBRFSA-N
Target: Guanine nucleotide-binding protein G(q) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P50148
Assay: Agonist activity at RLucII-tagged Galpha-q (unknown origin) expressed in HEK293 cells co-expressing human UT/GFP10-tagged G-gamma assessed as activation of Galpha-q by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 677.85, ALogP 8.02, HBA 5, HBD 3, PSA 111.26, QED 0.1
Compound (SMILES): CC(C)(Oc1cccc(C2CCCN(S(=O)(=O)c3cccc(-c4ccc5ccsc5c4)c3)C2)c1)C(=O)O
InChIKey: VKXUTHDVMPXIAN-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin/BCL9 protein-protein interaction in Wnt-dependent human HCT-116 cells assessed as reduction in Axin2 expression level by qRT-PCR assay
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 535.69, ALogP 6.38, HBA 5, HBD 1, PSA 83.91, QED 0.3
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)C(=O)NCCCCCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: UUEKSMCPYQPFQV-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 11.29 nM (pChEMBL 7.949999809265137)
Descriptors: MW 655.68, ALogP 6.28, HBA 8, HBD 2, PSA 115.44, QED 0.22