lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1cc(CNC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1
InChIKey: DCHROQCNJDJPGN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 425.45, ALogP 2.29, HBA 7, HBD 1, PSA 106.84, QED 0.53
Compound (SMILES): Cc1cc(-c2cnc(N)c3c(-c4ccc5scnc5c4)csc23)n(C)n1
InChIKey: BPKSNNJTKPIZKR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of recombinant human RIP3 kinase activity by ADP-glo assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 377.5, ALogP 4.86, HBA 7, HBD 1, PSA 69.62, QED 0.48
Compound (SMILES): NNC(=O)c1sc2cccc(Cl)c2c1Cl
InChIKey: HSSHUDKWJRJKPV-UHFFFAOYSA-N
Target: Endonuclease III-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78549
Assay: Inhibition of NTH1 (unknown origin) incubated for 40 mins by TAMRA fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 261.13, ALogP 2.81, HBA 3, HBD 2, PSA 55.12, QED 0.47
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: ADIBEGOVRYXDOX-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of recombinant human SSAO expressed in CHO cells by MAO-Glo assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 407.54, ALogP 3.11, HBA 6, HBD 1, PSA 94.3, QED 0.7
Compound (SMILES): C=CC(=O)NC12CCC(Nc3ncnc(N)c3-c3ccc(Oc4ccccc4)cc3)(C1)C2
InChIKey: HUTWTQPPEUTJLD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Enzyme Assay: The following describes a microfluidic, off-chip mobility shift kinase assay used to measure inherent potency of compounds against BTK enzyme. Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent BTK Enzyme Assay IC50. These IC50 values are reported in ranges wherein: A<100 nM, B<1 uM, and C>1 uM.2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM Hepes, pH 7.5, and 10 mM DTT.5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27 C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM Hepes, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorylation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel, Switzerland). Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent PBMC BTK Enzyme Assay IC50.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 427.51, ALogP 4.3, HBA 6, HBD 3, PSA 102.16, QED 0.49
Compound (SMILES): COc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)N[C@H]2CCCC[C@@H]2c2ccccc2)ccc1CN
InChIKey: AYVQDWAWTUYBGU-RVUATISTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells measured after 90 mins by scintillation proximity assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 542.68, ALogP 3.92, HBA 7, HBD 2, PSA 115.37, QED 0.45
Compound (SMILES): COP(=O)(Nc1nn(-c2ccc(-c3cc4nc(C)cc(N)n4n3)cc2)cc1C(=O)O)c1ccc(C)cc1C
InChIKey: DGOTYTQLPLGHOO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 2a JFH NS5B RNA dependent RNA polymerase
Measurement: IC50 = 253.8 nM (pChEMBL 6.599999904632568)
Descriptors: MW 531.51, ALogP 4.36, HBA 9, HBD 3, PSA 149.66, QED 0.26
Compound (SMILES): C=CCCn1cc(-c2ccc(Cl)c(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
InChIKey: NRTSFXVZIHRSAM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His-tagged BRD4 bromodomain 2 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 411.89, ALogP 3.7, HBA 4, HBD 1, PSA 67.33, QED 0.65
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1
InChIKey: XZTVMQMWAPLTFI-ZDUSSCGKSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 382.47, ALogP 1.98, HBA 8, HBD 1, PSA 93.76, QED 0.73
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccccc5Cl)CC4)cc3)[nH]c2c1=O
InChIKey: FURWACNBACDVKI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from recombinant human A3 adenosine receptor expressed in CHO cell membranes measured after 45 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 529.02, ALogP 2.65, HBA 7, HBD 2, PSA 124.16, QED 0.4
Compound (SMILES): COc1cccc(-c2cccc(Oc3cc(=O)n(O)c(=O)n3C)c2)c1
InChIKey: AFVAUXLUQAJYIZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of re-constituted HIV1 reverse transcriptase RNase H domain fragment
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 340.34, ALogP 2.25, HBA 7, HBD 1, PSA 82.69, QED 0.74
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccccc1
InChIKey: KYPRTXHJJCGCSW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at full length human STING expressed in HEK293T cotransfected with pISRE-luc and cGAS incubated for 24 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 533.59, ALogP 3.24, HBA 9, HBD 3, PSA 155.39, QED 0.25
Compound (SMILES): O=C(c1ccc(-c2ccccc2NS(=O)(=O)c2ccc(Cl)nc2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: ZDKXTKFNOBVVDR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human MDA-MB-231 cells using [3H]-E2 as substrate after 6 hrs by radio-HPLC analysis
Measurement: IC50 = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 524.93, ALogP 5.62, HBA 6, HBD 2, PSA 96.36, QED 0.19
Compound (SMILES): O=C(Nc1cc2cc[nH]c2cn1)c1ccc(F)c(F)c1
InChIKey: UFSSPWKRRYZAMJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat liver MAO-B using p-tyramine as substrate preincubated for 15 mins and measured after 45 mins by resorufin-based fluorescence assay
Measurement: IC50 = 1303 nM (pChEMBL 5.880000114440918)
Descriptors: MW 273.24, ALogP 3.09, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)c2cccc(c2)-c2cccc3c(c[nH]c23)C[C@@H]1C(N)=O
InChIKey: IGRZOKIVRZOBLQ-XHPANXIASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alphavbeta3 receptor in human WM115 cells assessed as inhibition of cell adhesion to vitronectin after 0.5 hr by fluorescence assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 794.87, ALogP -0.13, HBA 8, HBD 10, PSA 294.79, QED 0.06
Compound (SMILES): COCC(=O)N(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIKey: CDRLHWIKGPKRAF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 521.65, ALogP 2.75, HBA 9, HBD 1, PSA 99.71, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)c2nc3c(s2)CN(C)CC3)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: USJGYEQJWLDDDM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human recombinant thrombin expressed in HEK293 cells using S-2238 as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 457.94, ALogP 3.69, HBA 7, HBD 2, PSA 96.45, QED 0.61
Compound (SMILES): Cc1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12
InChIKey: TUCHTTDWMYZUFS-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of MSGRGK(Ac)-GGK(Ac)GLGK(Ac)GGAKRHR-biotin binding to EP300 (1040 to 1160 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) by Alphascreen assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 445.45, ALogP 4.05, HBA 5, HBD 2, PSA 92.67, QED 0.48
Compound (SMILES): CCc1cccc(N2CCNCC2)c1Cl
InChIKey: CKRMQSOTIYEXQI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells assessed as stimulation of mitogenesis incubated for 16 hrs in presence of [3H]thymidine by scintillation spectrometric analysis
Measurement: EC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 224.74, ALogP 2.31, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): COC(=O)c1[nH]c2ccc(Cl)cc2c1C(=O)c1cc(OC)c(O)c(OC)c1
InChIKey: PJMCONKSUHUFFN-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 serine protease using Boc-GRR-AMC as substrate after 30 mins
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 389.79, ALogP 3.56, HBA 6, HBD 2, PSA 97.85, QED 0.51
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1NC(=O)CCc1ccccc1
InChIKey: YBXLQOBTRHFZQO-RVDMUPIBSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) assessed as reduction in S-tetralol catalyzed oxidation in presence of NADPH by fluorescence assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.46, ALogP 4.86, HBA 2, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): Nc1nc(C(=O)NNC(=S)Nc2ccccc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: FVXJSGNVKFSEIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase-12 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 432.49, ALogP 0.13, HBA 8, HBD 5, PSA 170.05, QED 0.28
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3c(C)nnn3C3CCNCC3)n2)c1
InChIKey: CIBHWLGHOAYWGR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 C-terminal bromodomain 2 (unknown origin) expressed in Escherichia coli Bl21(DE3) by alpha-screen assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 363.47, ALogP 3.33, HBA 7, HBD 2, PSA 80.55, QED 0.74
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccc5nonc45)ccc3o2)cc1)c1ccc(Cl)s1
InChIKey: ZBYCFLJRUHMDEN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 588.05, ALogP 5.35, HBA 10, HBD 2, PSA 157.29, QED 0.25
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: XRILCFTWUCUKJR-WUAMDXCGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): O=c1cc(N[C@H]2C[C@@H](N3CCN(c4nccc5ccccc45)CC3)C2)c2ccccc2o1
InChIKey: BEOVKUPOSOHJTC-BGYRXZFFSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus ATCC 29213 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.52, ALogP 4.11, HBA 6, HBD 1, PSA 61.61, QED 0.5
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: DLISTLYUFVETPG-YPCZXWAUSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Competitive irreversible inhibition of CDK9/cyclin T (unknown origin) in presence of Km ATP
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 572.11, ALogP 5.49, HBA 6, HBD 4, PSA 115.04, QED 0.2
Compound (SMILES): O=c1oc2ccccc2c2nn(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc12
InChIKey: ASBPXYDMJRHBDH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 458.93, ALogP 2.76, HBA 7, HBD 0, PSA 88.65, QED 0.44
Compound (SMILES): Cl.Cn1cc2c(nc(NCC3CCC(CN)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: CPZBOFFLEUDWJN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in CHO cells by radioligand competition analysis
Measurement: Ki = 2914 nM (pChEMBL 5.539999961853027)
Descriptors: MW 380.46, ALogP 2.45, HBA 9, HBD 2, PSA 112.09, QED 0.55
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccc(O)cc32)cc1
InChIKey: IEKXZXBEZOPWQF-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human full-length recombinant HDAC11 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 5501 nM (pChEMBL 5.260000228881836)
Descriptors: MW 431.45, ALogP 2.28, HBA 7, HBD 3, PSA 113.56, QED 0.32
Compound (SMILES): O=C(NCC1CCCCC1)c1nc2ccccc2s1
InChIKey: KBMFEWDFUMRYOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at N-terminal Flag epitope tagged CB2 (unknown origin) expressed in HTLA cells assessed as decrease in CP55940-induced beta-arrestin recruitment pretreated with non-selective cannabinoid receptor agonist CP55940 for 30 mins and measured after 20 mins by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.39, ALogP 3.61, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(Nc4cccc(-c5ccoc5)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: NWOZMHXOJGIQFO-BHKYNAABSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-IBNtxA from mouse delta opioid receptor-1 expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 450.54, ALogP 4.12, HBA 7, HBD 1, PSA 81.01, QED 0.42
Compound (SMILES): CC(C)Cc1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: UZZSGLAPZOOSMQ-ZHRQHTTBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mouse MOR expressed in CHO cell membranes assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding after 90 mins
Measurement: EC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 503.64, ALogP 3.35, HBA 6, HBD 3, PSA 94.92, QED 0.56
Compound (SMILES): CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccc(C)cc1
InChIKey: DJHPJICVZYBURS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 373.43, ALogP 2.27, HBA 5, HBD 1, PSA 102.06, QED 0.89
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIKey: ZKHQWZAMYRWXGA-UHTZMRCNSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Agonist activity at human P2X2R/P2X3R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 507.18, ALogP -1.63, HBA 14, HBD 7, PSA 279.13, QED 0.2
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H]2CC[C@H](O)CC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: ONVNUBAXWAHVEF-WNVKXBHVSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteosome beta 1 in human MOLT4 cells by ELISA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 569.7, ALogP 2.12, HBA 7, HBD 4, PSA 146.36, QED 0.21
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(CSc3ccc4nc(N)sc4c3)cc2)CC1
InChIKey: PVFJNZMMPKRHCY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 441.58, ALogP 4.2, HBA 7, HBD 1, PSA 85.52, QED 0.47
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O
InChIKey: GTCYWLXMJRCJNE-QFRSUPTLSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to N-terminal 6xHis-tagged full length human PRMT5/MEP50 expressed in sf21 cells using S-Adenosyl-L-methionine as substrate assessed as dissociation constant incubated for 25 to 60 mins by liquid scintillation analysis
Measurement: Kd = 0.241 nM (pChEMBL 9.619999885559082)
Descriptors: MW 394.79, ALogP 1.16, HBA 8, HBD 4, PSA 126.65, QED 0.52
Compound (SMILES): O=C(NO)[C@@H]1C[C@H](O)CN1C(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: HPPQTJSDCSGPAX-GOTSBHOMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 449.51, ALogP 1, HBA 6, HBD 3, PSA 102.34, QED 0.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: QPEUEORJEDJUHX-KZIIWPKASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1887.18
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1[S+]([O-])CCN(C)C
InChIKey: QLXFJFOHLZOGEC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant expressed in baculovirus expression system using Tyr 04 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 518.64, ALogP 4.18, HBA 8, HBD 2, PSA 107.37, QED 0.24
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@H](N(C)c3cncnc3)C4)cc(C(C)C)c2)cn1
InChIKey: RALKOVHFGYUBAB-RUZDIDTESA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of His-tagged human TrkB expressed in baculovirus expression system using Tyr1 peptide as substrate after 1.5 hrs by FRET-based Z-LYTE assay
Measurement: IC50 = 145.4 nM (pChEMBL 6.840000152587891)
Descriptors: MW 466.59, ALogP 4.95, HBA 6, HBD 1, PSA 75.94, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1
InChIKey: NIHPKECMCOYBPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 8012 nM (pChEMBL 5.099999904632568)
Descriptors: MW 408.48, ALogP 0.25, HBA 5, HBD 3, PSA 138.67, QED 0.58
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: FLTIMXZSLYRKOV-QPFBIXMUSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 1046.24
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cncc(N2CC3CC(C2)N3)c1
InChIKey: DJSUCHMXQOIATH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in GH4C1 cells assessed as increase in inward channel current measured after 3 to 4 days at -70 mV holding potential by patch clamp assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 328.8, ALogP 2.54, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCc3cc4c(cc3C2)OCO4)CC1
InChIKey: CCMCQXPLCVUZML-RZDIXWSQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor (unknown origin) expressed in human HTLA cells assessed as beta-arrestin2 recruitment after 20 to 22 hrs by brightglo-luciferase reporter gene assay
Measurement: EC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 373.5, ALogP 2.99, HBA 4, HBD 1, PSA 54.04, QED 0.88
Compound (SMILES): COC(=O)C1CC(=O)N(c2cc(C)c(S(N)(=O)=O)c(C)c2)C1
InChIKey: DDHTXLSWEKZONS-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human CA6 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 326.37, ALogP 0.48, HBA 5, HBD 1, PSA 106.77, QED 0.81
Compound (SMILES): CN1CCN(c2nc(N)nc(CS(=O)(=O)c3ccccc3Cl)n2)CC1
InChIKey: WWPMYLXEYGNGDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells assessed as inhibitory constant incubated for 1 hr by radioligand binding assay
Measurement: Ki = 98430 nM (pChEMBL 4.010000228881836)
Descriptors: MW 382.88, ALogP 0.83, HBA 8, HBD 1, PSA 105.31, QED 0.83
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)NCCCNc4c5c(nc6ccccc46)CCCC5)ccc3n2CCC(C)C)cc1
InChIKey: GMPFGFALXNLDAY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in human HEK cells by radioligand binding assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 603.81, ALogP 7.73, HBA 6, HBD 2, PSA 81.07, QED 0.13
Compound (SMILES): CC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: ZEEGVTKARNWBCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 491.62, ALogP 3.17, HBA 8, HBD 2, PSA 99.27, QED 0.44
Compound (SMILES): Cc1cc(-c2cc(NS(C)(=O)=O)ccc2Sc2ccccc2)n2cc[nH]c(=O)c12
InChIKey: CZCLPQQQPGMBSG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 1 (49 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin-labeled H4 peptide addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.54, ALogP 4.13, HBA 5, HBD 2, PSA 83.44, QED 0.5
Compound (SMILES): CCOC(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1
InChIKey: SKIWDLQLZWSHPQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO-TREx cell membranes assessed as reduction in quisqualate-induced Ca2+ mobilization incubated for 18 hrs and measured every 1.5 secs intervals for 60 secs by Fluo-4/AM dye-based fluorescence analysis
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 284.36, ALogP 2.92, HBA 3, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3Cl)C2)cc1
InChIKey: AVJKBYLJCIHZOZ-YSURURNPSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) by DSF-based fluorescence thermal shift assay
Measurement: Kd = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 478.96, ALogP 2.12, HBA 6, HBD 2, PSA 131.16, QED 0.48
Compound (SMILES): CCCNC1CN(c2ccnc(N)n2)C1.O.O=C(O)/C=C/C(=O)O
InChIKey: UZVUVIRYRBXPBX-JITBQSAISA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]NAMH from human H4R expressed in HEK293T cells incubated for 2 hrs by microbeta scintillation counting analysis
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 207.28, ALogP 0.25, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): O=C(NCc1ncccc1F)c1nc(CCNCC(F)(F)c2nc3ccccc3[nH]2)cs1
InChIKey: GMRQDQBAZDJHPW-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 460.49, ALogP 3.41, HBA 6, HBD 3, PSA 95.59, QED 0.33
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(=O)[nH]c(N)nc21
InChIKey: SWHLSVQEFGEDKB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 peptide as substrate incubated for 1 hr by LanthaScreen assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 325.33, ALogP 1.67, HBA 8, HBD 3, PSA 141.64, QED 0.51
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C(\F)CCS)OC1=O
InChIKey: MZKAWTJEZRTNAV-FVRXXJLXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 19.66 nM (pChEMBL 7.710000038146973)
Descriptors: MW 514.67, ALogP 2.64, HBA 9, HBD 3, PSA 109.75, QED 0.42
Compound (SMILES): O=C(OCc1ccccc1)N(c1ccccc1)C1CN2CCC1CC2
InChIKey: QZTQQKQHRWQZMZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 336.44, ALogP 3.92, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): C[C@@H]1O[C@H](CNS(=O)(=O)c2cccs2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: WRIRYERYALMTGC-CNYIRLTGSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Binding affinity to Pseudomonas aeruginosa PA14 LecB assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 323.39, ALogP -1.1, HBA 7, HBD 4, PSA 116.09, QED 0.56
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)CCc1ccccc1
InChIKey: SPZCGNHTIWEWEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 402.88, ALogP 1.1, HBA 5, HBD 2, PSA 137.39, QED 0.74
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CCO)C[C@H]2c2ccc(F)c(F)c2)oc1Cl
InChIKey: CXSQMXRQOZZFLD-FHSNZYRGSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 by mobile shift assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 499.35, ALogP 3.89, HBA 6, HBD 3, PSA 92.32, QED 0.48
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NC(=O)CCc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RRUCNIDBIJSCKU-LOTBSJHJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human f10a using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 16150 nM (pChEMBL 4.789999961853027)
Descriptors: MW 799.98, ALogP 2.96, HBA 8, HBD 7, PSA 201.85, QED 0.1
Compound (SMILES): COC1O[C@]2(CC[C@@H](NCC3CCCCC3)CC2)c2ccccc21
InChIKey: XDSZKZOLLACLGI-WQQJRXGJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 329.48, ALogP 4.67, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc1OC
InChIKey: FJADLCHMYSXDAL-ZHACJKMWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase12 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 451.55, ALogP 4.32, HBA 7, HBD 1, PSA 72.92, QED 0.54
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C(C)C
InChIKey: NMUDZNRXZXDYEQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant human CLK2 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 282.35, ALogP 2.55, HBA 6, HBD 2, PSA 95.64, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)CN(CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC1CCC1)CN(CC(=O)N[C@@H](C)CN(CC(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FEPGCCQAGSSWRN-FBVSLTPNSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) by using (FITC)-labeled p53 peptide based fluorescence polarization competitive assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1945.88
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2OCCOC2(c2ccccc2)c2ccccc2)CC1
InChIKey: UJRXZWAABVTTPQ-HHHXNRCGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in human HeLa cells incubated for 30 mins by radioligand competition binding assay
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 444.58, ALogP 4.18, HBA 5, HBD 0, PSA 34.17, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(S(=O)(=O)Cc2ccccc2)cc1Cl
InChIKey: KZUKWKADTYXYMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 432.91, ALogP 0.68, HBA 6, HBD 3, PSA 143.63, QED 0.59
Compound (SMILES): Cl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(C3CCC3)CC2)cc1)c1ccccc1
InChIKey: ZSHWLWIWDHCAEQ-DGVXSHAUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1658 nM (pChEMBL 5.78000020980835)
Descriptors: MW 468.64, ALogP 5.8, HBA 4, HBD 2, PSA 46.94, QED 0.41
Compound (SMILES): Nc1n[nH]c(N2CCC(N3CCCC(c4ccc(Cl)cc4)C3)CC2)n1
InChIKey: GGDCCIUNJVQZKW-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full-length C-terminal his-tagged human acidic mammalian chitinase expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 360.89, ALogP 2.89, HBA 5, HBD 2, PSA 74.07, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: AUMNAEBFECYXIP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 catalytic domain assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 435.55, ALogP 2.88, HBA 4, HBD 1, PSA 83.71, QED 0.67
Compound (SMILES): CCc1ccc(N2C(=O)C(O)=C(C(C)=O)C2C2CCCCC2)cc1
InChIKey: BEQGFVPZWNNTIW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 327.42, ALogP 3.95, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): CCN(C(=O)N1CC/C(=C\C#Cc2cccc(C)n2)C1)C(C)C
InChIKey: KASJXLSDMXYCFF-RQZCQDPDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO-TREx cell membranes assessed as reduction in quisqualate-induced Ca2+ mobilization incubated for 18 hrs and measured every 1.5 secs intervals for 60 secs by Fluo-4/AM dye-based fluorescence analysis
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 311.43, ALogP 3.22, HBA 2, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCCCCCCCCCCCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: FCTFPNMRTWZMQN-HEVIKAOCSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]DHA from beta1 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes measured after 90 mins by scintillation counting analysis
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 584.89, ALogP 6.85, HBA 6, HBD 4, PSA 82.98, QED 0.1
Compound (SMILES): CCc1ccc2c3c1CCN(C)[C@H]3Cc1ccc(OC)c(OC)c1-2
InChIKey: FTEACBHSVWHXQR-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 = 613.5 nM (pChEMBL 6.210000038146973)
Descriptors: MW 323.44, ALogP 4.02, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H](C(=O)OC)C(C)C)c2cccnc21
InChIKey: UNNTVYGNDDMCIO-INIZCTEOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 345.44, ALogP 3.15, HBA 5, HBD 1, PSA 73.22, QED 0.59
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1
InChIKey: KEZUYSPKIWLHPD-XNFLFYSQSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 766.8, ALogP 4.02, HBA 11, HBD 5, PSA 240.11, QED 0.04
Compound (SMILES): COCC(=O)NC1CCCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1
InChIKey: ZHDNEACRUBAOJY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 520.66, ALogP 3.4, HBA 8, HBD 2, PSA 95.61, QED 0.39
Compound (SMILES): COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc(c2-4)OC3)[nH]1)c1cccnc1
InChIKey: XXLOAUBNHDVXJR-DVRRRLPWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A L31M mutant in HCV genotype 2a J6 (M31) infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 829.91, ALogP 6.12, HBA 11, HBD 4, PSA 205.99, QED 0.13
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)/C(Cc2cccc(Br)c2)=N/OC2CCCCO2)s1
InChIKey: QSMBKDUVUNNGOX-WSDLNYQXSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 expressed in Escherichia coli by stopped-flow CO2 hydration assay
Measurement: Ki = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 504.39, ALogP 2.03, HBA 9, HBD 2, PSA 145.86, QED 0.33
Compound (SMILES): O=C(NCc1ccccn1)c1nc(CCNCc2nc3ccccc3[nH]2)sc1Cl
InChIKey: MRGSNDRDQHTQSP-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 426.93, ALogP 3.33, HBA 6, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(-n2cnnc2)cc1
InChIKey: OELCTJIZGKFGLQ-CCNCKIRNSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 803.83, ALogP 3.59, HBA 13, HBD 5, PSA 261.59, QED 0.03
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCC(C3CCCCC3)CC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: MPSXRNMCCMRBQE-ICNDMDOLSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown origin) by cell based ABPP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 668.88, ALogP 3.18, HBA 8, HBD 3, PSA 138.6, QED 0.24
Compound (SMILES): CC(C)(C)C(=O)N1N=CC[C@@H]1c1ccccc1
InChIKey: NJQVSLWJBLPTMD-GFCCVEGCSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 230.31, ALogP 2.99, HBA 2, HBD 0, PSA 32.67, QED 0.73
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccc(Br)cc2)CC1
InChIKey: AOLREIVQTUCULX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cell membranes after 1 hr by microbeta plate reader method
Measurement: Ki = 3187 nM (pChEMBL 5.5)
Descriptors: MW 492.46, ALogP 5.95, HBA 3, HBD 0, PSA 26.79, QED 0.36
Compound (SMILES): Cc1cccc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NC(C)(C)C)cc12
InChIKey: MFKOWXPRDGJYSC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: TR-FRET Assay: Compound dilution series were prepared in DMSO via an approximately 3-fold serial dilution. Compound dilutions were added directly into white, low-volume assay plates (Perkin Elmer Proxiplate 384 Plus#6008280) using a Labcyte Echo in conjunction with Labcyte Access and Thermo Multidrop CombinL robotics. Compounds were then suspended in eight microliters (μL) of assay buffer (20 mM Sodium Phosphate, pH 6.0, 50 mM NaCl, 1 mM Ethylenediaminetetraacetic acid disodium salt dihydrate, 0.01% Triton X-100, 1 mM DL-Dithiothreitol) containing His-tagged bromodomain, Europium-conjugated anti-His antibody (Invitrogen PV5596) and Alexa-647-conjugated probe.The final concentration of 1× assay mixture contained 2% DMSO, 12 nM His tagged BRD4 (BDI_K57-E168) and 100 nM probe or 4 nM His tagged BRD4 (BDII_E352-M457) and 30 nM probe, and 1 nM Europium-conjugated anti-His-tag antibody, and compound concentrations in the range of: 49.02 μM-0.61 nM or 0.98 μM-0.15 nM.After a one-hour equilibration at room temperature, TR-FRET ratios were determined using an Envision multilabel plate reader (Ex 340, Em 495/520).
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 501.63, ALogP 5.7, HBA 5, HBD 3, PSA 96.35, QED 0.33
Compound (SMILES): Fc1ccc2c(c1)C1=NCCN1C(=S)S2
InChIKey: DRSAJGBPIBDTMY-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6/SUMO-tagged/C-terminal SII-tagged HDAC4 expressed in Escherichia coli BL21 DE3 using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.31, ALogP 2.28, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): C[C@@H]1CCn2cnnc2-c2cccc(n2)NC(=O)c2ccccc2OC1
InChIKey: NTCRURVPYLHKGB-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate measured in presence of [gamma-33P]-ATP
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 349.39, ALogP 3.01, HBA 6, HBD 1, PSA 81.93, QED 0.67
Compound (SMILES): Nc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIKey: YFKOUTGKKFPEOH-QGZVFWFLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-NH2-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 454.99, ALogP 3.08, HBA 9, HBD 3, PSA 132.86, QED 0.55
Compound (SMILES): O=C(CCc1c(-c2ccccc2)[nH]c2c(F)cccc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: CUZSXGJQLRGFIL-UZLBHIALSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 (unknown origin) in HEK293 cells assessed as thallium influx incubated for 30 mins by FLIPR based thallium influx assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 381.41, ALogP 1.88, HBA 3, HBD 4, PSA 94.22, QED 0.54
Compound (SMILES): Cc1cccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C)c1
InChIKey: UAXACTDVVIZWHB-QFXBJFAPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction in [14C]-AMG uptake
Measurement: IC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 364.4, ALogP -0.2, HBA 7, HBD 5, PSA 128.06, QED 0.5
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2ccc(F)cn2c(=O)c1-c1cc(F)cc(F)c1
InChIKey: PGMJZGUJLIHCCC-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay
Measurement: IC50 = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 451.41, ALogP 3.38, HBA 8, HBD 3, PSA 135.12, QED 0.43