lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CN(Cc2ccccc2C(=O)N[C@H]2N=C(c3ccccc3)c3ccncc3NC2=O)CCO1
InChIKey: JNGHRJXDWKEWQM-AVRWGWEMSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of recombinant Cbl-b (unknown origin) ubiquitination incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 469.55, ALogP 2.85, HBA 6, HBD 2, PSA 95.92, QED 0.6
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(C(F)(F)F)n3)CC2)CC1
InChIKey: UUBRCCCOMNXSPK-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma release from G alpha oA using coelenterazine h as substrate pretreated with substrate followed by compound addition measured after 10 mins in presence of quinpirole by BRET analysis
Measurement: IC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 442.53, ALogP 3.32, HBA 5, HBD 1, PSA 57.7, QED 0.67
Compound (SMILES): OCCN1CCN(c2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)CC1
InChIKey: WFFGKDZTGGLZGQ-OWOJBTEDSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2 by Kinomescan method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 487.6, ALogP 3.6, HBA 8, HBD 2, PSA 82.98, QED 0.54
Compound (SMILES): Cc1csc(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)n1
InChIKey: YYSXUOHHBBMQMJ-QCDXTXTGSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 355.45, ALogP 2.68, HBA 7, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Sc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: KWPJXRHMANTYFB-CXQPBAHBSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to human recombinant carbonic anhydrase 5B assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 84.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 519.55, ALogP 0.51, HBA 12, HBD 1, PSA 174.59, QED 0.37
Compound (SMILES): COc1ccc2[nH]nc(C3=CCCNC3)c2c1
InChIKey: MHLPOBYDCKBGIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in CHO cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 229.28, ALogP 1.95, HBA 3, HBD 2, PSA 49.94, QED 0.83
Compound (SMILES): CC1CCCN1C1(CCOc2cc(Cl)cc(CC(=O)O)c2)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: ZLHQJSCFYQWURR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 548.54, ALogP 6.52, HBA 6, HBD 1, PSA 65.9, QED 0.35
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC(O)(C4CC4)C3)n2)sn1
InChIKey: AYYRUOOCJNTWHJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 317.42, ALogP 2.25, HBA 7, HBD 2, PSA 74.17, QED 0.9
Compound (SMILES): CCCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2nc(-c3ccc(C)s3)no2)cc1
InChIKey: OURSUJYXZLSVCS-GOSISDBHSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP-12 (17 to 470 residues) Val97Leu mutant expressed in NS0 cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 463.58, ALogP 4.28, HBA 7, HBD 1, PSA 113.6, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(-c3ccn(Cc4ccc(C(=O)NO)cc4)n3)ccn2)cc1
InChIKey: LZDVZSHIAKMDMZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged human full length recombinant HDAC6 expressed in baculovirus expression system using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 400.44, ALogP 3.79, HBA 6, HBD 2, PSA 89.27, QED 0.38
Compound (SMILES): CCC(C)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3cn(C)c(=O)c4[nH]ccc34)cc21
InChIKey: LORVKFYVSXATKW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD1/2 (unknown origin) by HTRF analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 497.6, ALogP 4.69, HBA 5, HBD 3, PSA 104.68, QED 0.32
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(-c2ccc(N3CCC(C#N)CC3)nc2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIKey: JXHOIIUOMWWZOE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: YFP-Halide Influx Assay: YFP-Halide Influx Assay for the CFTR-ΔF508 Mutation and Suppressor mutants (I539T or G550E)The YFP halide influx assay measures the functionality of the Cystic Fibrosis Transmembrane Conductance regulator (CFTR) channels in the cystic fibrosis bronchial epithelium cell line CFBE4lo−. The fluorescence of the yellow fluorescent protein (YFP) variant YFP H148Q, I152L or variant YFP H148Q, I152L & F47L is substantially quenched by iodine, a halide that is efficiently transported by CFTR. The assay is thus used to evaluate the effect of corrector compounds on CFTR channel function by measuring the extent of YFP signal quenching. (Galietta et al. American Journal of Physiology Cell Physiology Vol. 281 no. 5, C1734-C1742, 2001; Nagai et al., Nat Biotechnol. 2002 January; 20(1):87-90.)For this purpose, HEK293 cells are transfected with plasmid DNA containing F508del CFTR, F508del/I539T CFTR or F508del/G550E CFTR and seeded in 96 well plates (70,000 HEK cells/well). The next day, cells are treated with test compounds.Cells are treated with test compounds for 24 h at 37° C. to allow trafficking of corrected CFTR to the membrane.The next day the CFTR channels are activated by treatment with the cAMP inducer forskolin (10.67 μM) and potentiator GLPG1837 (0.5 μM) in 1×D-PBS (from Gibco, Cat n#14090-091) for 20 minutes prior to addition of an I− solution (137 mM NaI, 2.7 mM KI, 1.76 mM KH2PO4, 10.1 mM Na2HPO4, 5 mM glucose). The I− induced quenching of fluorescence is recorded immediately after injection of for 7 seconds. The capacity of a compound to increase number of channels, and therefore overall halide influx is directly correlated with the decrease in fluorescence, and is expressed as (1−(fluorescence after 7 seconds (F)/fluorescence before injection (F0))) and an EC50 can be derived from a (1-F/F0) vs compound concentration plot.
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 555.66, ALogP 4.18, HBA 9, HBD 1, PSA 133.87, QED 0.37
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cccs1)C(C)C
InChIKey: QQRCUPKKZCTUFI-VIFPVBQESA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Inhibition of HspA8 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 241.31, ALogP 1.68, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N2
InChIKey: BBNXJBPRZUDEKU-HXZVWRCQSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Binding affinity to human ACE assessed as binding constant by surface plasmon resonance analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 1945.33
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(C[C@@H]3C[C@@H](O)CN3CCC(C(=O)N(C)C)(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: ACUOSRXKTFDQLE-IOWSJCHKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Partial agonist activity at SNAP-tagged mouse MOR transfected in HEK293T cells coexpressing wild type Galpha-i2, venus-tagged Gbeta-1 (156 to 239 residues), venus-tagged Ggamma2 (1 to 155 residues) and Rluc8 fused masGRK3ct assessed as Galpha-i2 activation using coelenterazine as substrate incubated for 40 mins by BRET based GPA assay
Measurement: EC50 = 3314 nM (pChEMBL 5.480000019073486)
Descriptors: MW 619.25, ALogP 4.93, HBA 6, HBD 1, PSA 59.49, QED 0.33
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(NCCc2ccccc2)cn1
InChIKey: WJPWNJAOQGIXRE-UHFFFAOYSA-N
Target: Ribosomal oxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IUF8
Assay: Inhibition of N-terminal his6-tagged RIOX2 (26 to 465 residues) (unknown origin) expressed in Escherichia coli using RPL27A (31 to 49 residues) as substrate by SPE-MS analysis
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.29, ALogP 2.13, HBA 4, HBD 3, PSA 99.52, QED 0.75
Compound (SMILES): O=C1NC(NCc2ccncc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: MVRRAWJPZXNFMK-AUWJEWJLSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1233 nM (pChEMBL 5.909999847412109)
Descriptors: MW 335.39, ALogP 2.31, HBA 6, HBD 2, PSA 79.27, QED 0.72
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(S(N)(=O)=O)c(N)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: IMICQPBFCNDVPC-ZKIDJSGLSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to human recombinant carbonic anhydrase 5B assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 581.46
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)cc1F
InChIKey: NRHKUKQUEJSGMG-UUASQNMZSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@@H]1O
InChIKey: OPGTXAUDXWCGFI-OEHZVWPTSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at TLR4 in human PBMC cells assessed as induction of MIP-1beta release incubated for 20 hrs by ELISA
Measurement: EC50 = 23.68 nM (pChEMBL 7.630000114440918)
Descriptors: MW 1730.47
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC[C@H]1[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC[C@H]2[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)C[C@@H]2c2ccccc2)C[C@@H]1c1ccccc1
InChIKey: HJLLLZPWRQTNTJ-VKUPHRHMSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO-Gqi5-mtAQE cells measured after 90 mins by MicroBeta plate counter based competition binding assay
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1065.29
Compound (SMILES): COc1ccc(C2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: NNGCPQMNTNEUCA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor stably expressed in CHO-K1 cells assessed as inhibition of forskolin stimulated cAMP production incubated for 30 mins by Lance ultra cAMP assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 367.52, ALogP 4.51, HBA 5, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): CCNC(=O)c1ccc2c(c1)nc(C(F)F)n2[C@H]1CCN(CC2(O)CCCCC2)C[C@@H]1C
InChIKey: ATMDGTNULGWLGV-LPHOPBHVSA-N
Target: YEATS domain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95619
Assay: Binding affinity to YEATS4 (unknown origin) assessed as dissociation constant by isothermal calorimetric analysis
Measurement: Kd = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 448.56, ALogP 4.3, HBA 5, HBD 2, PSA 70.39, QED 0.69
Compound (SMILES): O=C1NC(NC2CC23CCCCC3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: ROPFCXUWNMYMSW-ZSOIEALJSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 352.46, ALogP 3.44, HBA 5, HBD 2, PSA 66.38, QED 0.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N2)C(=O)CCSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: FEGLLGCTQHVTPQ-JJIRPMSOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Binding affinity to human ACE assessed as binding constant by surface plasmon resonance analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 2016.42
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: WQYUNADCLFWKGN-RNIVLKNTSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1848 nM (pChEMBL 5.730000019073486)
Descriptors: MW 406.47, ALogP 2.5, HBA 7, HBD 2, PSA 92.68, QED 0.5
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CCC(CC#N)CC3)n2)sn1
InChIKey: CYGJLKBTKVKZQE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 328.45, ALogP 3.42, HBA 7, HBD 1, PSA 77.73, QED 0.93
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3ccc4c(ccn4CCN(C)C)c3)ncc2C(F)(F)F)c2ccccc21
InChIKey: YETCUDGHQDLIRZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR LTb mutant (unknown origin)
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 556.61, ALogP 5.57, HBA 8, HBD 1, PSA 85.05, QED 0.27
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1nccs1)c1cccs1
InChIKey: WEZVCQCZDDYJLD-ZDUSSCGKSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Inhibition of HspA8 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.46, ALogP 3.18, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): CCOc1cccc2cc(CNCC[C@H]3CC[C@H](NC(=O)N(C)C)CC3)oc12
InChIKey: QIOWIQVPCVZKOF-SAABIXHNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T coexpressing beta-arrestin-2 assessed as increase in cAMP accumulation incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 3.81 nM (pChEMBL 8.420000076293945)
Descriptors: MW 387.52, ALogP 4.14, HBA 4, HBD 2, PSA 66.74, QED 0.67
Compound (SMILES): CCC1(CCOc2cc(CC(=O)O)ccc2Cl)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: VGXPFURVMBGRBR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha (167 to 468 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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 493.46, ALogP 6.7, HBA 5, HBD 1, PSA 62.66, QED 0.38
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4noc(CN5CCCNCC5)n4)cc3OC)nc2N1C1CCCC1
InChIKey: XSTRJMHOLBBWNN-JOCHJYFZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsome using alpha-naphthoflavone as substrate preincubated for 5 mins followed by NADPH addition measured after 120 mins by LC-MS/MS analysis
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 561.69, ALogP 3.58, HBA 11, HBD 2, PSA 124.78, QED 0.42
Compound (SMILES): Cc1cnc(NCCN2CCOCC2)nc1-c1cnn(CCC#N)c1
InChIKey: DFHODIQMOCATOE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 phosphorylation in HEK-Blue IL-6 cells incubated for 20 to 24 hrs by QUANTI-Blue assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.42, ALogP 1.31, HBA 8, HBD 1, PSA 91.89, QED 0.81
Compound (SMILES): OB1OCc2ccc(-n3cc(C4CC4)nn3)cc21
InChIKey: IDBAGAFMJQAVCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 388.7 nM (pChEMBL 6.409999847412109)
Descriptors: MW 241.06
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3ccc4c(ccn4CCN(C)C)c3)ncc2Cl)c2ccccc21
InChIKey: FTGOBMVLOCMMQZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR LTb mutant (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 523.06, ALogP 5.21, HBA 8, HBD 1, PSA 85.05, QED 0.3
Compound (SMILES): C[C@H](c1ccccc1)n1nnc2cnc3ccc(-c4ccc(OCCCN(C)C)nc4)cc3c21
InChIKey: KAHMZYOZNYFPKN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in the presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.56, ALogP 4.98, HBA 7, HBD 0, PSA 68.96, QED 0.31
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C5CCOCC5)CC4)cc3OC)c12
InChIKey: RZRJLAWKPZNKQG-NRFANRHFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 538.7, ALogP 3.18, HBA 11, HBD 3, PSA 136.47, QED 0.33
Compound (SMILES): CCCNNC(=O)c1cnc(NCc2ccc(OC)cc2)cn1
InChIKey: UNXQXLFIXZKRCS-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) incubated for 30 mins by fluorescence based microplate analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.38, ALogP 1.74, HBA 6, HBD 3, PSA 88.17, QED 0.51
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: JFVISPBLQYTSHU-KJHMZRPRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Binding affinity to mouse MC1R expressed in HEK293 cells assessed as inhibition constant by schild plot analysis
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 841.76, ALogP 0.2, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): CC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)N(CCCCN3CCN(c4ccccc4Cl)CC3)C(=O)C12
InChIKey: AHOOAVKYZNZARG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from Sprague-Dawley rat 5-HT2A receptor measured after 60 mins by competitive binding assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 608.18, ALogP 6.06, HBA 5, HBD 0, PSA 60.93, QED 0.23
Compound (SMILES): NC(=O)c1ncc(N2CCCCC2)nc1Nc1ccc(C2CCN(C[C@H]3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)cc1
InChIKey: XLWJWCMQMBVNSG-LZDHLTRGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 719.85, ALogP 3.42, HBA 11, HBD 3, PSA 174.17, QED 0.28
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1-c1cnn(CCC#N)c1
InChIKey: SECLDOGRGZCTSE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 phosphorylation in HEK-Blue IL-6 cells incubated for 20 to 24 hrs by QUANTI-Blue assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 402.51, ALogP 3.06, HBA 8, HBD 1, PSA 85.9, QED 0.68
Compound (SMILES): O=C1NC(N[C@@H](CO)Cc2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: HAFFBDGNUZMNIJ-GESOSKEOSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 378.46, ALogP 2.32, HBA 6, HBD 3, PSA 86.61, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN/C(N)=N/C(=O)NCCCCNC(=O)[C@H](N)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JPOOIPCJAFXCKZ-DIBFXYFISA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4R expressed in CHO cells co-expressing Gqi5-mtAEQ
Measurement: Ki = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 1136.33
Compound (SMILES): C[C@]12CC3CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C1)C[C@@](C)(C3)C2
InChIKey: FVIUKIZPDJZQKD-LARPSKPRSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.56, ALogP 4.46, HBA 5, HBD 2, PSA 66.38, QED 0.72
Compound (SMILES): CC(C)OC(=O)[C@@H](NC(=O)c1cccs1)C(C)C
InChIKey: YABHMQSRYOOACU-NSHDSACASA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Inhibition of HspA8 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 269.37, ALogP 2.45, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc(-c3ccccc3)n(-c3cccc(Cl)c3)n2)cc1S(N)(=O)=O
InChIKey: VCSCKMALZSJPEU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 45 mins by ELISA
Measurement: IC50 = 96.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 482.95, ALogP 4.19, HBA 6, HBD 3, PSA 132, QED 0.39
Compound (SMILES): N[C@H](CO)Cn1ccc(-c2ccc(Oc3ncc(-c4cc[nH]n4)cc3F)cc2)n1
InChIKey: NQHGXSVGARINPB-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by manual patch clamp assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 394.41, ALogP 2.59, HBA 7, HBD 3, PSA 114.87, QED 0.44
Compound (SMILES): CCCOc1cc2c(cc1O)[C@@H]1Cc3c(Br)cc(O)c(OCC)c3CN1CC2
InChIKey: BGGURFWLEHSLEY-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at N-terminal Flag epitope tagged human dopamine D1 receptor expressed in HTLA cells assessed as inhibition of dopamine-induced beta-arrestin translocation activity preincubated for 30 mins followed by dopamine addition by luminescence based GPCR-TANGO assay
Measurement: IC50 = 1819 nM (pChEMBL 5.739999771118164)
Descriptors: MW 448.36, ALogP 4.7, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): Cn1cncc1C1=CN(c2ncnc3[nH]cnc23)CCS1
InChIKey: IEDDDZFQZKDRBJ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 299.36, ALogP 1.64, HBA 7, HBD 1, PSA 75.52, QED 0.78
Compound (SMILES): CC(=O)N1CCc2ccc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)cc21
InChIKey: HGMCNIGKEVZHFM-IUXPMGMMSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 403.47, ALogP 3.14, HBA 6, HBD 2, PSA 86.69, QED 0.64
Compound (SMILES): CC[N+](CC)(CCCCCn1c(C)cc(=O)n(CCCCC[N+](CC)(CC)Cc2ccccc2)c1=O)Cc1ccccc1.[Br-].[Br-]
InChIKey: JHXVYPGLBMQPIV-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 590.9, ALogP 6.77, HBA 4, HBD 0, PSA 44, QED 0.11
Compound (SMILES): COc1ccc(-c2cc(CC3CCOCC3)nc(N3CCN(C)CC3)c2)cc1
InChIKey: PUBRPXUPIQJZBT-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.52, ALogP 3.48, HBA 5, HBD 0, PSA 37.83, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: XXGMOMHNKQPBKI-ZIQFBCGOSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 383.4, ALogP -3.09, HBA 9, HBD 5, PSA 184.45, QED 0.36
Compound (SMILES): CC(=O)N(CC#Cc1cc(C(N)=O)ccc1Cl)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: INAXOPGJZCFUMW-OTNPHJDUSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells using nicotinamide as substrate preincubated for 30 mins followed by addition of 9 times Km concentration of substrate in presence of 9 times Km concentration of SAM by fluorescence-based SAHH-coupled assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 516.39, ALogP 2.02, HBA 7, HBD 3, PSA 134.57, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N[C@@H]2CCN(c3ccccn3)C2)cc1
InChIKey: AVVYBGKZHMLYNV-CYBMUJFWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 361.43, ALogP 1.13, HBA 5, HBD 3, PSA 117.42, QED 0.75
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]2NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@@H]2NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]3NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc4ccccc4)NC3=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: LCDREZXMADNRNV-MXTJBBKQSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to human VEGF (13 to 107 residues) expressed in Escherichia coli Rosetta (DE3) cells assessed as dissociation constant at 37 degreeC by reverse titration based isothermal titration calorimetry analysis
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 5127.95
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](COP(=O)(O)O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC.CCN(CC)CC
InChIKey: AYCJYBYINXZVEF-IQZNFALRSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at TLR4 in human PBMC cells assessed as induction of TNFalpha release incubated for 20 hrs by ELISA
Measurement: EC50 = 34.58 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1457.1
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)Nc1nccs1
InChIKey: SISRKLKJLDGDNF-HNNXBMFYSA-N
Target: Stress-70 protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P38646
Assay: Inhibition of HspA9 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.45, ALogP 3.03, HBA 5, HBD 2, PSA 76.02, QED 0.74
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCC(c4ccncc4)CC3)cc2)cc1
InChIKey: BYUXJHZOSYXPSS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]UR-PI294 from human FLAG-tagged histamine H4 receptor stably expressed in HEK293T cells assessed as inhibition constant by competitive binding based radioligand depletion assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.52, ALogP 5.27, HBA 4, HBD 0, PSA 49.15, QED 0.51
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2nnsc2c1
InChIKey: WWRVEMKSOIGGCS-SOFYXZRVSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 379.49, ALogP 3.08, HBA 6, HBD 2, PSA 79.27, QED 0.79
Compound (SMILES): COc1cccc2c1sc1nncn12
InChIKey: UDVHDQOKUJLVCM-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP15 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 205.24, ALogP 1.95, HBA 5, HBD 0, PSA 39.42, QED 0.61
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CC5(C4)CN(C4CCOCC4)C5)cc3OC)c12
InChIKey: DWENRDOMYMNPMQ-NRFANRHFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 550.71, ALogP 3.18, HBA 11, HBD 3, PSA 136.47, QED 0.33
Compound (SMILES): O=C(NC12CC3CC(C1)CC(OCc1ccc(F)cc1F)(C3)C2)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: DKOFRISURGKKQT-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli BL21(DE3) using N-succinyl-Gly-Pro-AMC as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 645.79, ALogP 6.52, HBA 5, HBD 2, PSA 79.9, QED 0.34
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc4n3[C@H](c3ccc(Cl)cc3)CC4)cc12
InChIKey: HVEXJKQESNIDLM-KRWDZBQOSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Binding affinity to GSK3A (unknown origin) assessed as dissociation constant by competitive binding assay
Measurement: Kd = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 349.83, ALogP 4.32, HBA 4, HBD 1, PSA 59.39, QED 0.59
Compound (SMILES): O=C1NC(N[C@@H]2CN3CCC2CC3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: CBTNARFZVOPLBO-XIEDVDOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 353.45, ALogP 1.81, HBA 6, HBD 2, PSA 69.62, QED 0.81
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(C(F)(F)F)n3)CC2)CC1
InChIKey: UUBRCCCOMNXSPK-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma release from G alpha oA using coelenterazine h as substrate pretreated with substrate followed by compound addition measured after 10 mins in presence of quinpirole by BRET analysis
Measurement: IC50 = 3.21 nM (pChEMBL 8.489999771118164)
Descriptors: MW 442.53, ALogP 3.32, HBA 5, HBD 1, PSA 57.7, QED 0.67
Compound (SMILES): OCCN1CCN(c2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)CC1
InChIKey: WFFGKDZTGGLZGQ-OWOJBTEDSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 487.6, ALogP 3.6, HBA 8, HBD 2, PSA 82.98, QED 0.54
Compound (SMILES): Cc1csc(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)n1
InChIKey: YYSXUOHHBBMQMJ-QCDXTXTGSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 355.45, ALogP 2.68, HBA 7, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Sc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: KWPJXRHMANTYFB-CXQPBAHBSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 519.55, ALogP 0.51, HBA 12, HBD 1, PSA 174.59, QED 0.37
Compound (SMILES): COc1ccc2[nH]nc(C3=CCCNC3)c2c1
InChIKey: MHLPOBYDCKBGIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in CHO cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 229.28, ALogP 1.95, HBA 3, HBD 2, PSA 49.94, QED 0.83
Compound (SMILES): CC1CCCN1C1(CCOc2cc(Cl)cc(CC(=O)O)c2)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: ZLHQJSCFYQWURR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 548.54, ALogP 6.52, HBA 6, HBD 1, PSA 65.9, QED 0.35
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC(O)(C4CC4)C3)n2)sn1
InChIKey: AYYRUOOCJNTWHJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 1139 nM (pChEMBL 5.940000057220459)
Descriptors: MW 317.42, ALogP 2.25, HBA 7, HBD 2, PSA 74.17, QED 0.9
Compound (SMILES): COc1ccc(-c2cc(-c3ccn(Cc4ccc(C(=O)NO)cc4)n3)ccn2)cc1
InChIKey: LZDVZSHIAKMDMZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal 6His-tagged human full length recombinant HDAC8 expressed in baculovirus expression system using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured for 240 mins by fluorescence based analysis
Measurement: IC50 = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 400.44, ALogP 3.79, HBA 6, HBD 2, PSA 89.27, QED 0.38
Compound (SMILES): CCC(C)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3cn(C)c(=O)c4[nH]ccc34)cc21
InChIKey: LORVKFYVSXATKW-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BRDT-BD1 (unknown origin) by HTRF analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 497.6, ALogP 4.69, HBA 5, HBD 3, PSA 104.68, QED 0.32
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(-c2ccc(N3CCC(C#N)CC3)nc2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIKey: JXHOIIUOMWWZOE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: YFP-Halide Influx Assay for the CFTR-WT: For this purpose, HEK293 cells are transfected with plasmid DNA containing WT CFTR and seeded in 96 well plates (70,000 HEK cells/well). Two days after transfection, cells are treated with test compounds.The CFTR channels are activated by treatment with the cAMP inducer forskolin (10.67 μM) and a dose response of test compounds in 1×D-PBS (from Gibco, Cat n#14090-091) for 20 minutes prior to addition of an F solution (137 mM NaI, 2.7 mM KI, 1.76 mM KH2PO4, 10.1 mM Na2HPO4, 5 mM glucose). The I− induced quenching of fluorescence is recorded immediately after injection of for 7 seconds. The impact of a compound on the channel functionality can be measured by looking at the effect on fluorescence, and is expressed as (1-(fluorescence after 7 seconds (F)/fluorescence before injection (F0))) and an EC50 can be derived from a (1−F/F0) vs compound concentration plot.
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 555.66, ALogP 4.18, HBA 9, HBD 1, PSA 133.87, QED 0.37
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cccs1)C(C)C
InChIKey: QQRCUPKKZCTUFI-VIFPVBQESA-N
Target: Stress-70 protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P38646
Assay: Inhibition of HspA9 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 241.31, ALogP 1.68, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(C[C@@H]3C[C@@H](O)CN3CCC(C(=O)N(C)C)(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: ACUOSRXKTFDQLE-IOWSJCHKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at SNAP-tagged human D3R receptor transfected in HEK293T cells coexpressing wild type Galpha-oA, venus-tagged Gbeta-1 (156 to 239 residues), venus-tagged Ggamma2 (1 to 155 residues) and Rluc8 fused masGRK3ct assessed as Galpha-oA activation using coelenterazine as substrate incubated for 40 mins by BRET based GPA assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 619.25, ALogP 4.93, HBA 6, HBD 1, PSA 59.49, QED 0.33
Compound (SMILES): O=C1NC(NCc2ccncc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: MVRRAWJPZXNFMK-AUWJEWJLSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 335.39, ALogP 2.31, HBA 6, HBD 2, PSA 79.27, QED 0.72
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(S(N)(=O)=O)c(N)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: IMICQPBFCNDVPC-ZKIDJSGLSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 581.46
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)cc1F
InChIKey: NRHKUKQUEJSGMG-UUASQNMZSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 352.39, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@@H]1O
InChIKey: OPGTXAUDXWCGFI-OEHZVWPTSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at TLR4 in human PBMC cells assessed as induction of TNFalpha release incubated for 20 hrs by ELISA
Measurement: EC50 = 199.62 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1730.47
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC[C@H]1[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC[C@H]2[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)C[C@@H]2c2ccccc2)C[C@@H]1c1ccccc1
InChIKey: HJLLLZPWRQTNTJ-VKUPHRHMSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO-Gqi5-mtAQE cells measured after 90 mins by MicroBeta plate counter based competition binding assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1065.29
Compound (SMILES): COc1ccc(C2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: NNGCPQMNTNEUCA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 367.52, ALogP 4.51, HBA 5, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): O=C1NC(NC2CC23CCCCC3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: ROPFCXUWNMYMSW-ZSOIEALJSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 352.46, ALogP 3.44, HBA 5, HBD 2, PSA 66.38, QED 0.81
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: WQYUNADCLFWKGN-RNIVLKNTSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 406.47, ALogP 2.5, HBA 7, HBD 2, PSA 92.68, QED 0.5
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CCC(CC#N)CC3)n2)sn1
InChIKey: CYGJLKBTKVKZQE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 328.45, ALogP 3.42, HBA 7, HBD 1, PSA 77.73, QED 0.93
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3ccc4c(ccn4CCN(C)C)c3)ncc2C(F)(F)F)c2ccccc21
InChIKey: YETCUDGHQDLIRZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR dTCb mutant (unknown origin)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 556.61, ALogP 5.57, HBA 8, HBD 1, PSA 85.05, QED 0.27
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1nccs1)c1cccs1
InChIKey: WEZVCQCZDDYJLD-ZDUSSCGKSA-N
Target: Stress-70 protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P38646
Assay: Inhibition of HspA9 (unknown origin) by FP assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 357.46, ALogP 3.18, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): CCOc1cccc2cc(CNCC[C@H]3CC[C@H](NC(=O)N(C)C)CC3)oc12
InChIKey: QIOWIQVPCVZKOF-SAABIXHNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T coexpressing beta-arrestin-2 assessed as increase in cAMP accumulation incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 387.52, ALogP 4.14, HBA 4, HBD 2, PSA 66.74, QED 0.67
Compound (SMILES): CCC1(CCOc2cc(CC(=O)O)ccc2Cl)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: VGXPFURVMBGRBR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse 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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 493.46, ALogP 6.7, HBA 5, HBD 1, PSA 62.66, QED 0.38
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4noc(CN5CCCNCC5)n4)cc3OC)nc2N1C1CCCC1
InChIKey: XSTRJMHOLBBWNN-JOCHJYFZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome using sulfa-phenazolum as substrate preincubated for 5 mins followed by NADPH addition measured after 120 mins by LC-MS/MS analysis
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 561.69, ALogP 3.58, HBA 11, HBD 2, PSA 124.78, QED 0.42
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3ccc4c(ccn4CCN(C)C)c3)ncc2Cl)c2ccccc21
InChIKey: FTGOBMVLOCMMQZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR dTCb mutant (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 523.06, ALogP 5.21, HBA 8, HBD 1, PSA 85.05, QED 0.3
Compound (SMILES): C[C@H](c1ccccc1)n1nnc2cnc3ccc(-c4ccc(OCCCN(C)C)nc4)cc3c21
InChIKey: KAHMZYOZNYFPKN-LJQANCHMSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110 beta/p85 alpha using phosphatidylinositol-4, 5-bisphosphate as substrate incubated for 30 mins in the presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 452.56, ALogP 4.98, HBA 7, HBD 0, PSA 68.96, QED 0.31
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C5CCOCC5)CC4)cc3OC)c12
InChIKey: RZRJLAWKPZNKQG-NRFANRHFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 538.7, ALogP 3.18, HBA 11, HBD 3, PSA 136.47, QED 0.33
Compound (SMILES): CCCNNC(=O)c1cnc(NCc2ccc(OC)cc2)cn1
InChIKey: UNXQXLFIXZKRCS-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 (unknown origin) incubated for 30 mins by fluorescence based microplate analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.38, ALogP 1.74, HBA 6, HBD 3, PSA 88.17, QED 0.51