lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)n3)s2)CC1
InChIKey: YPZSSNYOQITMKA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 635.84, ALogP 5.74, HBA 9, HBD 1, PSA 94.56, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: PORKWXXQQUZKBG-ZPJHLRTLSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P02716
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 3436.96
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c5ccccc5c4)nn3)[C@H]2O)n(-c2ccc3ncsc3c2)n1
InChIKey: MSCVHKVKWHAATM-IJOLKFQISA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Biological Assay: The Gal-3 assays were performed in 384 white Opti plates in three replicates at room temperature with gentle shaking at 250-300 rpmFrom the original stocks, 2.525× working stock concentrations of His-tagged recombinant human Gal-3 (hGal-3) and that of B-ASF were prepared. From the working stock, 20 μl of hGal-3 (15 nM) and 20 μl B-ASF (15 nM) were added to the plates. In Negative Control, only hGal-3 was added. A concentration range of 50× working stocks were prepared for the compounds in 100% DMSO. Aliquots of 1 uL of the compounds were added to the wells and pre-incubated with 20 μl hGal-3 per well for 30 minutes Then 20 μl B-ASF wereadded and incubated for another 1 hour. To detect the signal, 5 μL (final conc. of 1.0 nM) terbium labelled Anti-His antibody was added and incubated for 30 min followed by adding 5 μL (final conc. of 20 nM) Streptavidin d2 and incubation for another 1 hour. The assay signal was detected using HTRF screen protocol (Excitation wavelength=340 nm, emission wavelength=615 nm/665 nm) on Envision 2104 Multilabel Reader. Data analysed using Toolset and Curve Master. Results are reported in the experimental section (IC50 in μM).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 573.61, ALogP 3.13, HBA 12, HBD 3, PSA 144.23, QED 0.28
Compound (SMILES): COc1cccc2c1nc(N)n1nc([C@H]3C[C@H](c4ncc(C(C)(C)N)cc4C)C3)nc21
InChIKey: LWYZCAFTYAGRRP-HDJSIYSDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at Adenosine A2a receptor (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 417.52, ALogP 3.43, HBA 8, HBD 2, PSA 117.24, QED 0.52
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2cnc3ncsc3c2)C(=O)N1
InChIKey: LTXUUTWWWRMQRN-OTUTYVNSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 8746 nM (pChEMBL 5.059999942779541)
Descriptors: MW 359.46, ALogP 2.17, HBA 7, HBD 2, PSA 88.5, QED 0.77
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: MKMIRPBCQUUNDQ-KQFVITFDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity against mouse MC4R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): Cc1ccc(CNC(=O)c2cnn(Cc3ccc(Cn4ccccc4=O)cc3)c2)c(F)c1
InChIKey: VJHIABWNHKPRHK-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-D-Pro-Phe-Arg-AFC peptide substrate measured after 10 mins by fluorometric assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 430.48, ALogP 3.52, HBA 5, HBD 1, PSA 68.92, QED 0.49
Compound (SMILES): Clc1ccc(C2(C3=Cc4ccccc4C4=NCCN34)CC2)cc1
InChIKey: CZAADBAXFDHOIO-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to his-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K27me3 as substrate assessed as dissociation constant
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.82, ALogP 4.49, HBA 2, HBD 0, PSA 15.6, QED 0.8
Compound (SMILES): Nc1c(C(=O)N/N=C/c2cccs2)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: QGPDQLORMJTCKM-QGMBQPNBSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: Inhibition of LOX (unknown origin) using arachidonic/linoleic acid as substrate preincubated for 5 mins followed by substrate addition measured after 10 mins by absorbance based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.45, ALogP 0.93, HBA 8, HBD 3, PSA 145.46, QED 0.44
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5cccs5)c4)C3)c2)cc1
InChIKey: XELHDTJJEQFRGH-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full-length beta-catenin (1 to 781 residues) (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 666.89, ALogP 6.77, HBA 7, HBD 1, PSA 109.85, QED 0.2
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2[nH]ncc2c1
InChIKey: COYCDCAUDJBGOV-YBEGLDIGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 323.4, ALogP 2.7, HBA 4, HBD 3, PSA 82.17, QED 0.59
Compound (SMILES): CC1CN(Cc2ccc3c(-c4cnn(C)c4)cc(C(N)=O)nc3c2)CCO1
InChIKey: SHBZCBBTFHWIIY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK-499 from hERG expressed in HEK293 cells by automated patch-clamp assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 365.44, ALogP 1.95, HBA 6, HBD 1, PSA 86.27, QED 0.76
Compound (SMILES): COc1nc(C)ccc1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: BZUXWEBTNNKFBN-AUWJEWJLSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 365.42, ALogP 2.95, HBA 7, HBD 2, PSA 88.5, QED 0.7
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](CN)C(N)=O
InChIKey: VNLHZFSFAHMSBP-PUHABZHSSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity against mouse MC5R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 771.66, ALogP -0.1, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): Nc1nc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)ncc1F
InChIKey: ADCGOKWENZQQJQ-UHFFFAOYSA-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
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.27, ALogP 2.1, HBA 8, HBD 1, PSA 100.97, QED 0.66
Compound (SMILES): CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc21
InChIKey: NSSXXNQRAYKGAQ-GASCZTMLSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 4776.5 nM (pChEMBL 5.320000171661377)
Descriptors: MW 434.47, ALogP 3.83, HBA 6, HBD 3, PSA 96.17, QED 0.68
Compound (SMILES): NS(=O)(=O)Oc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O)cc3)sc2c1
InChIKey: CVTNCEDRLOXCLH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human ER-alpha expressed in Sf21 cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 552.67, ALogP 4.95, HBA 8, HBD 2, PSA 119.16, QED 0.28
Compound (SMILES): NC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1ccc(N2CCOCC2=O)cn1
InChIKey: XILQGGMJGFCSKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 426.38, ALogP 2.02, HBA 7, HBD 2, PSA 123.33, QED 0.64
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCCOCC1
InChIKey: KJOYTMCBWBLEPH-GHTZIAJQSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 601.61, ALogP 3.51, HBA 6, HBD 3, PSA 136.48, QED 0.43
Compound (SMILES): Cc1ccc(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)cc1C
InChIKey: RVYFLJXKEYHVBR-IUXPMGMMSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 362.46, ALogP 3.53, HBA 5, HBD 2, PSA 66.38, QED 0.7
Compound (SMILES): Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3F)c2=O)noc1-c1ccc(C2CC2)cc1Cl
InChIKey: YCHGQICUQDEGMP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAU4
Assay: Inhibition of SMURF2 (unknown origin) assessed as self-ubiquitination by TR-FRET/biochemical assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 480.93, ALogP 5.37, HBA 6, HBD 1, PSA 82.06, QED 0.42
Compound (SMILES): CN([C@@H](Cc1ccc(C(=N)N)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)S(=O)(=O)c1ccccc1
InChIKey: DYEZJBVYRZIZOQ-DHWXLLNHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Competitive inhibition of DENV-2 NS2B-NS3 protease assessed as inhibition constant by Cheng-Prusoff plot analysis
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 796.78, ALogP 4.04, HBA 8, HBD 6, PSA 223.79, QED 0.05
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CNS(C)(=O)=O)cc4ccccc43)CC2)CC1
InChIKey: PDPLZKFHYIQSBG-TYKWCNGQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human KOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 431.65, ALogP 4.54, HBA 4, HBD 1, PSA 54.34, QED 0.73
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)=O)C(N)=O
InChIKey: MHNXMBFPJDRQLN-ZXYZSCNASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity against mouse MC4R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 842.74, ALogP 0.39, HBA 7, HBD 10, PSA 276.51, QED 0.03
Compound (SMILES): CCCCCCNC(=O)c1ccccc1SC(C)=O
InChIKey: KGAGFWKNDZFSNV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Non-covalent binding affinity to recombinant ovine COX1 using arachidonic acid as substrate assessed as binding constant preincubated with compound for 10 to 40 mins followed by substrate addition and measured after 10 mins by LC-MS/MS analysis
Measurement: Ki = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 279.4, ALogP 3.64, HBA 3, HBD 1, PSA 46.17, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCCCCNC[C@H](O)COc2ccc3c(c2)OC(C)(C)CC3=O)cc1
InChIKey: KQLCLPUEULYDKB-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 534.68, ALogP 3.31, HBA 8, HBD 3, PSA 123.19, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sccc23)cc1
InChIKey: XFBMKRSGIRFGMS-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of wild type human PI5P4Kbeta expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.38, ALogP 2.84, HBA 6, HBD 1, PSA 71.95, QED 0.81
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccc(-c2ccccc2-c2ccccc2)cc1)C(=O)O
InChIKey: AJQMALTYAPPWQM-PMERELPUSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at human LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 619.61, ALogP 6.22, HBA 8, HBD 3, PSA 154.61, QED 0.07
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCCC(F)(F)F)cc3F)[nH]c(=O)c2-c2nnn[nH]2)cc1
InChIKey: QGCSAFLXFPIHHO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 487.46, ALogP 5.45, HBA 5, HBD 2, PSA 96.55, QED 0.25
Compound (SMILES): O=C(OCc1cccc(O)c1O)c1ccc(O)c(CO)c1
InChIKey: BSYUPEWXJOADHQ-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 290.27, ALogP 1.65, HBA 6, HBD 4, PSA 107.22, QED 0.5
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)[nH]c(=O)c3c(Cl)cccc32)cc1
InChIKey: UCSKFUJDLHJCSZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in baculovirus expression system in Sf9 cells using RHKAcKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 345.74, ALogP 1.51, HBA 5, HBD 3, PSA 104.19, QED 0.49
Compound (SMILES): CC(O)CCN(C(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CCN(C)CC1
InChIKey: VPIMQKCPFWKIKW-ALPZNFTHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 528.61, ALogP -0.27, HBA 12, HBD 4, PSA 168.02, QED 0.32
Compound (SMILES): NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2C1CCCC1
InChIKey: OWYNYCCFQVSEKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 339.36, ALogP 1.71, HBA 6, HBD 3, PSA 126.89, QED 0.67
Compound (SMILES): Cc1cncc(-c2ccc(C#N)c(F)c2)c1
InChIKey: TWEJBFSXYBSODY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human NCI-H295 cells incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 212.23, ALogP 3.07, HBA 2, HBD 0, PSA 36.68, QED 0.73
Compound (SMILES): CNc1ccc2ccc(NC(=O)[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: KXGAXBQMQNDDPA-UGCAPWQASA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 in human MOLM-13 cells assessed as reduction in m6A methylation level measured by NanoDrop spectrophotomery analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 515.53, ALogP 1.26, HBA 12, HBD 5, PSA 178.26, QED 0.23
Compound (SMILES): N[C@@H](CC(=O)N1CCCN(CC(=O)NCCOCCOCCOCCNC(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)C(=O)C1Cc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: BFKUZNKHFMSFNZ-NUJKLWKHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P28843
Assay: Inhibition of mouse serum DPP4 assessed as cleavage of substrate by measuring AMC release using Gly-Pro-AMC as substrate by fluorescence based microplate reader assay
Measurement: IC50 = 113.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1151.15
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=S)Nc3ccc(F)cc3)C2)nc1
InChIKey: ZLHNFAACGAYJNG-ZDUSSCGKSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2695 nM (pChEMBL 5.570000171661377)
Descriptors: MW 395.49, ALogP 1.43, HBA 5, HBD 3, PSA 100.35, QED 0.67
Compound (SMILES): c1ccc(Nc2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: RFCKPYDIVSWNOV-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Sprague-Dawley rat liver assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 310.44, ALogP 4.69, HBA 3, HBD 1, PSA 24.5, QED 0.75
Compound (SMILES): C[C@@H]1CC[C@@H]([C@@](C)(O)CN2CCC(Cc3ccccc3)CC2)[C@H](O)C1
InChIKey: FVPJVVCEMRSGLC-CIQXWFTPSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Displacement of [3H]ifenprodil from GluN2B in mouse LTK cells assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 345.53, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): Cc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccc(F)cc6F)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: PWACBUJYUQYOBO-WLLNWOKHSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant human CYP17A1 using progesterone as substrate incubated for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 491.63, ALogP 6.68, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): COc1cc(C(=O)c2cn(-c3cccc(S(N)(=O)=O)c3)c3ccccc23)cc(OC)c1OC
InChIKey: HYIVABKUWHLVSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 466.52, ALogP 3.53, HBA 7, HBD 1, PSA 109.85, QED 0.42
Compound (SMILES): O=C1NC(N[C@H]2CCCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JXQZHHAAJMQJKU-RYPVXOHGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 328.4, ALogP 1.89, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): Cc1cccc(CC2NC(=O)CN(Cc3ccccc3)C2=O)c1I
InChIKey: CFNIOXPJKMNHIF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human DOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.28, ALogP 2.67, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): CO[C@H]1CCCC[C@@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: XTJRKTBELWGSDN-WQVXJKCVSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 356.45, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccc(F)cc1)N(C)CCOCCN1c2ccccc2Sc2ccccc21
InChIKey: CPLUDDZZLTXBHC-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 550.7, ALogP 4.59, HBA 6, HBD 2, PSA 73.91, QED 0.3
Compound (SMILES): CCC(=O)c1cnc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1N[C@@H](C)CC
InChIKey: YJHQKHRGRXRQHB-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) phosphorylation
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 469.57, ALogP 3.62, HBA 10, HBD 2, PSA 131.76, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NCc3cc(Cl)cc(Cl)c3)CC2)cc1
InChIKey: LPOJLKJAYFPPCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human human carbonic anhydrase IX assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 470.38, ALogP 2.81, HBA 4, HBD 2, PSA 109.57, QED 0.7
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N(CCCCCCCCCCCCN=[N+]=[N-])[C@@H](C(=O)O)C(C)C)cc3)n2)s1
InChIKey: UHNQTDVDORDMCY-HHHXNRCGSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 (21 to 467 residues) 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 = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 630.84, ALogP 8.08, HBA 8, HBD 1, PSA 162.36, QED 0.06
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCC3(c4ccccn4)CCOC4(CCCC4)C3)CC2)n1
InChIKey: BHXTZGOVTCBSLC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 474.57, ALogP 5.07, HBA 5, HBD 0, PSA 41.49, QED 0.61
Compound (SMILES): COc1ccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(O)cc4)c3c(=O)[nH]2)cc1
InChIKey: DAAPNBPHIOLYEB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.47, ALogP 3.33, HBA 6, HBD 3, PSA 113.54, QED 0.37
Compound (SMILES): CC1(C)CC(=O)c2ccc(OC[C@H](O)CNCCc3ccc(S(C)(=O)=O)cc3)cc2O1
InChIKey: FHOYRLXKRQKLQD-QGZVFWFLSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 447.55, ALogP 2.41, HBA 7, HBD 2, PSA 101.93, QED 0.57
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1
InChIKey: JPWPFXUIMVYLLR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 435.41, ALogP 5.55, HBA 5, HBD 2, PSA 79.8, QED 0.43
Compound (SMILES): CC(C)C1CN(Cc2ccc3c(-c4cnn(C)c4)cc(C(N)=O)nc3c2)CCO1
InChIKey: CEYSPTOVUHBTPP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK-499 from hERG expressed in HEK293 cells by automated patch-clamp assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 393.49, ALogP 2.59, HBA 6, HBD 1, PSA 86.27, QED 0.72
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@H](Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)C2)cc1
InChIKey: LHIXDFRNBOEPTF-IOSOZGCBSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Binding affinity to wild type partial length human PIKFYVE (F1512 to C2098 residues) expressed in mammalian expression system by KdELECT kinase assay
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 586.7, ALogP 4.84, HBA 8, HBD 2, PSA 107.76, QED 0.24
Compound (SMILES): CC(C)(Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(N)=O
InChIKey: HIGNONZTHOPLMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human full length-His6 tagged PIM2 (1 to 311 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using RSRHSSYPAGT as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 329.39, ALogP 1.46, HBA 6, HBD 2, PSA 106.66, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc(-c3ccccc3)n(-c3ccc(F)cc3)n2)cc1S(N)(=O)=O
InChIKey: PPZRTQDMVQKJEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 466.5, ALogP 3.67, HBA 6, HBD 3, PSA 132, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)CSC(=S)N3CCN(Cc4ccccc4)CC3)sc2c1
InChIKey: ILDXUIQIYSEQCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5541 nM (pChEMBL 5.260000228881836)
Descriptors: MW 521.72, ALogP 2.72, HBA 8, HBD 2, PSA 108.63, QED 0.48
Compound (SMILES): Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2ncccc21
InChIKey: KZJLLMSZJHWBHD-UHFFFAOYSA-N
Target: Diacylglycerol kinase iota (SINGLE PROTEIN), Homo sapiens
UniProt: O75912
Assay: Inhibition of human DGK iota using 1, 2-Dilauroyl-sn-glycerol as substrate by ADP-Glo kinase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 491.5, ALogP 4.03, HBA 7, HBD 0, PSA 84.51, QED 0.31
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)OC[C@H]2O1
InChIKey: PIIMIOUHXLKEPY-PRSXHHODSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in PMA-treated human THP-1 reporter cells incubated for 30 mins in presence of digitonin by QUANTI-Luc assay
Measurement: EC50 = 316.6 nM (pChEMBL 6.5)
Descriptors: MW 626.42, ALogP 0.42, HBA 18, HBD 4, PSA 269.22, QED 0.22
Compound (SMILES): Cn1c(=O)ccn(Cc2cc(-c3cccc(O)c3)on2)c1=O
InChIKey: LXPMXEWPWPRKJS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCR2
Assay: Inhibition of recombinant mouse full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 2633 nM (pChEMBL 5.579999923706055)
Descriptors: MW 299.29, ALogP 0.96, HBA 7, HBD 1, PSA 90.26, QED 0.78
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: MKMIRPBCQUUNDQ-MBEDZMRZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity against mouse MC5R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): O=C(O[C@@H]1[C@@H]2[C@H]3C[C@@H](C[C@H]2C(=O)O[C@H]1c1ccoc1)OC3=O)c1ccccc1
InChIKey: FEBWOBCPDZZTRM-UIGZQWRCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Agonist activity at KOR in guinea pig brain membranes assessed as stimulation of [35S]GTPgammaS binding measured after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 382.37, ALogP 2.67, HBA 7, HBD 0, PSA 92.04, QED 0.6
Compound (SMILES): Cc1cc(NCc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)no1
InChIKey: DLKGHRGWPWHEFT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK-499 from hERG expressed in HEK293 cells by automated patch-clamp assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 376.39, ALogP 4.05, HBA 5, HBD 2, PSA 94.04, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Oc1cccc(Cl)c1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: RDZZBPHZWCRITM-QRFRQXIXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 496, ALogP 2.85, HBA 6, HBD 3, PSA 122.83, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)nc1
InChIKey: YSCAFGPFKLJWHV-LBPRGKRZSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2495 nM (pChEMBL 5.599999904632568)
Descriptors: MW 497.42, ALogP 3.17, HBA 5, HBD 3, PSA 117.42, QED 0.56
Compound (SMILES): CC1Cc2cc(CNC(=O)N(Cc3ccc(F)cc3)C3CCN(C)CC3)ccc2O1
InChIKey: OOLXIJFXUSEQJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor incubated for 120 mins by microbeta liquid scintillation counter analysis
Measurement: Ki = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 411.52, ALogP 3.96, HBA 3, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3c(cnn3C)c2)C(=O)N1C
InChIKey: QKJVKBQUUQVOCF-FNTDYBJHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 399.3 nM (pChEMBL 6.400000095367432)
Descriptors: MW 369.47, ALogP 2.39, HBA 6, HBD 1, PSA 71.75, QED 0.79
Compound (SMILES): Cn1c(=O)ccn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: KCEBPFZRMWPFAH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCR2
Assay: Inhibition of recombinant mouse full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 352.32, ALogP 1.1, HBA 8, HBD 1, PSA 90.01, QED 0.76
Compound (SMILES): Cc1cnc(Nc2cnn(C)c2)nc1N1CC2CCCC(C1)N2CC#N
InChIKey: DDJSPNPQPSXXBH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 352.45, ALogP 1.83, HBA 8, HBD 1, PSA 85.9, QED 0.84
Compound (SMILES): COc1cccc2c3c(oc12)CN(C/C=C/COc1ccc2ccc(=O)[nH]c2c1)CC3
InChIKey: OILMBPPIBYTUES-NSCUHMNNSA-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 co-expressing G-alphai assessed as increase in cAMP accumulation incubated for 5 mins by BRET assay
Measurement: EC50 = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 416.48, ALogP 4.28, HBA 5, HBD 1, PSA 67.7, QED 0.48
Compound (SMILES): C[N+]1(CCCc2ccccc2)CCN(C(=O)N(Cc2ccc(C(=O)NCCc3ccc(F)cc3)o2)c2ccc(F)cc2)CC1.[I-]
InChIKey: VNRJLUHEWLUDDK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Competitive inhibition of Leishmania infantum Trypanothione reductase expressed in Escherichia coli BL21 (DE3) using trypanothione as substrate preincubated for 3 mins followed NADPH addition by Dixon plot analysis
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 601.72, ALogP 6.05, HBA 3, HBD 1, PSA 65.79, QED 0.21
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3ccc(F)c(O)c3Cl)s2)c1=O
InChIKey: ZNDYQYJNMIPZOD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCR2
Assay: Inhibition of recombinant mouse full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 367.79, ALogP 2.22, HBA 7, HBD 1, PSA 77.12, QED 0.77
Compound (SMILES): COc1cc(O)c(Cl)cc1/C=C/C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: XCRVPTLMMSSVNX-QPJJXVBHSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 assessed as fluorescence of resorufin
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 356.73, ALogP 4.97, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): CCOc1cccc2cc(CNCCCCCOc3ccc4ccc(=O)[nH]c4c3)oc12
InChIKey: IEWNTAYRFVUXFS-UHFFFAOYSA-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 co-expressing G-alphai assessed as increase in cAMP accumulation incubated for 5 mins by BRET assay
Measurement: EC50 = 1616 nM (pChEMBL 5.789999961853027)
Descriptors: MW 420.51, ALogP 5.01, HBA 5, HBD 2, PSA 76.49, QED 0.33
Compound (SMILES): CCCCNc1nc(N)nc2c(CC)nn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: BAJWCHGXIJXYHX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.58, ALogP 3.1, HBA 9, HBD 3, PSA 115.8, QED 0.44
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: XWCNNWPTHCJOSC-WLNDDOFLSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha (unknown origin) binding to TNFR1 assessed as dissociation constant of TNF-alpha preincubated for 15 mins by MST assay (Rvb = 13.4 nM)
Measurement: Kd = 996.1 nM (pChEMBL 6)
Descriptors: MW 1012.16
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncn(C)c3c2)C(=O)N1
InChIKey: YGVKOSRPXIWQPQ-MEFZMRIGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 78.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 355.44, ALogP 2.05, HBA 6, HBD 2, PSA 80.54, QED 0.78
Compound (SMILES): Cc1cnc(OCc2cn(-c3cccc(C(F)F)c3)nn2)nc1
InChIKey: OTZUCMMSLKQSFK-UHFFFAOYSA-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
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.3, ALogP 2.88, HBA 6, HBD 0, PSA 65.72, QED 0.72
Compound (SMILES): COc1ccc(C[C@H]2c3c(ccc(OC)c3O)CCN2C)cc1
InChIKey: HKXUDPBGEOFXSH-INIZCTEOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 (unknown origin) aggregation incubated for 24 hrs by ThT assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.4, ALogP 3.18, HBA 4, HBD 1, PSA 41.93, QED 0.94
Compound (SMILES): COCCC(=O)Nc1ccn2c(-c3cc(OC)c(C(=O)NC4CC4)c(OC(F)F)c3)cnc2c1
InChIKey: UWLKLAVEUJFHNV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of full length SIK3 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 474.46, ALogP 3.48, HBA 7, HBD 2, PSA 103.19, QED 0.47
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cnn(C(C)C)c4)c(Cl)c3)ncnc2cc1OCCN1CCCC1
InChIKey: ZDMGPVTVMCERRZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 566.06, ALogP 5.98, HBA 9, HBD 2, PSA 115.66, QED 0.24
Compound (SMILES): C[C@@H]1CCC[C@](O)(CNC(=O)c2cn(CC3CCCO3)c3cccc(Cl)c23)C1
InChIKey: BBQGQUYUBIGQSH-XIESDHNKSA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: IL-1beta release assay: The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to active IL-1β. The functional activity of P2X7 compounds was measured by the release of mature IL-13 in the culture medium of THP-1 cells, detected by sandwich ELISA. Cells were maintained in complete growth medium (RPMI 1640+10% HI-FCS+2 mM L-glutamine+1×PS). Every 3 days, the medium was renewed by diluting the cells 1/3 to 1/4 as cell density did not exceed 0.5 million cells per ml (seeding cell density @1×105/ml). THP-1 cells were harvested from the flask in 50 ml by centrifugation for 3 min at 100 g. The cells were resuspended to 2×105 cells/ml in medium supplemented with 0.5 μM PMA and incubated. The cells were washed and resuspended to 1.5×105 cells/ml in medium complemented with 10 ng/ml LPS, and the cells were primed for 4 h at 37° C., 5% CO2. After addition of 20 μL of prediluted test compounds, blank, standard and control reagents, cells were incubated for a further 20 min at 37° C. and stimulated with 0.8 mM BzATP for 30 minutes. The cells were centrifuged, supernatant was collected and the presence of mature IL-1β was detected using Dual human IL-1b kit following manufacturer's instruction. The tetrahydrobenzodiazepine analogs effectively modulated the activity of P2X7 in the cells as measured by the levels of pro-inflammatory cytokine IL-1β, which is released by the activation of P2X7 receptor.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 404.94, ALogP 4.14, HBA 4, HBD 2, PSA 63.49, QED 0.79
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1NCc1ccccc1
InChIKey: MKSJGHVFVQYVHW-UHFFFAOYSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-terminal his6-tagged human recombinant AspH (315 to 758 residues) expressed in Escherichia coli BL21 (DE3) cells by SPE-MS analysis
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 272.26, ALogP 2.09, HBA 4, HBD 3, PSA 99.52, QED 0.77
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)CCNC(=O)CNC(=O)CCCCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc3)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: QEOSQTDOWDCAEV-FQIPFYJDSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to NanoLuc fused Snap CXCR2 (unknown origin) expressed in HEK293 cells assessed as dissociation constant using furimazine as substrate preincubated for 1 hr followed by substrate addition for mins and measured every hour for 3 hrs by luminescence based NanoBRET fluorescent binding assay
Measurement: Kd = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1028.94
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(NC(=O)Cc2ccc3ccccc3c2)cn1
InChIKey: ISUGSSCHUUDEPF-BUHFOSPRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using fluorogenic diacetylated p53 (379-382 residues) (RHKK(Ac)K(Ac)AMC) as substrate
Measurement: IC50 = 77100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 422.49, ALogP 4.65, HBA 4, HBD 3, PSA 97.11, QED 0.31
Compound (SMILES): N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(N4CCCc5ncccc54)n[nH]c3n1)CC2
InChIKey: RCMXTQBSXNWBDF-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by electrophysiological analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 452.57, ALogP 3.67, HBA 7, HBD 2, PSA 99.85, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1nccs1
InChIKey: XOWYFNSUXHAORU-AWEZNQCLSA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Inhibition of HspA2 (unknown origin) by FP assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 342.42, ALogP 3.02, HBA 4, HBD 3, PSA 86.88, QED 0.67
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCCOCC2)co1
InChIKey: AXBUEIBPZRUIGE-UHFFFAOYSA-N
Target: NLR family CARD domain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPP4
Assay: Inhibition of NLRC4 (unknown origin) in PMA-differentiated human THP-1 cells assessed as inhibition of IL-1 beta production pretreated for 15 mins followed by flagellin stimulation and measured after 18 hrs by AlphaLISA assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.42, ALogP 2.44, HBA 7, HBD 2, PSA 113.77, QED 0.72
Compound (SMILES): CC1C(=O)N(CC(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.F
InChIKey: JNXDDPIRQLUNHZ-JAAMTFSXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P28843
Assay: Inhibition of mouse serum DPP4 assessed as cleavage of substrate by measuring AMC release using Gly-Pro-AMC as substrate by fluorescence based microplate reader assay
Measurement: IC50 = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1207.21
Compound (SMILES): O=C(Nc1cc(Br)c(F)cc1C(=O)O)c1ccc(-c2ccnnc2)nn1
InChIKey: KXCZUNDCHUWDQB-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human 6His-tagged recombinant STING R232H mutant CTD (139 to 37 residues) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins by FRET assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 418.18, ALogP 2.79, HBA 6, HBD 2, PSA 117.96, QED 0.67
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccc(OCCCN(C)C)cc4C3)ccc2O)cc1C
InChIKey: XWZYUOOWKPAKRU-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to Grp94 (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.64, ALogP 5.65, HBA 5, HBD 1, PSA 53.01, QED 0.43
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(NC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: WPLLGPNHNUOMGV-FOORKGQUSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human recombinant carbonic anhydrase 4 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1573 nM (pChEMBL 5.800000190734863)
Descriptors: MW 720.01
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(C)n3Cc3ccc(Cl)cc3)cc12
InChIKey: VWCSZVWZRTZNCH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Binding affinity to CLK2 (unknown origin) assessed as dissociation constant by competitive binding assay
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 337.81, ALogP 4.14, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2nnsc2c1
InChIKey: UAKPWAFLNKBBFC-JYRVWZFOSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 327.41, ALogP 2.44, HBA 6, HBD 2, PSA 79.27, QED 0.83