lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIKey: OETZVLILMHLZTG-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 574.95, ALogP 4.52, HBA 8, HBD 2, PSA 134.13, QED 0.3
Compound (SMILES): O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCN1
InChIKey: NYJFLKFMMFVJNM-LEWJYISDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to human KOR expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HTRF assay
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 461.52, ALogP 0.56, HBA 4, HBD 5, PSA 132.19, QED 0.39
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)c1ccc(-c2nccs2)cc1
InChIKey: UZXVOQDVSBMPHP-KYJUHHDHSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to N-terminal 6his-tagged human STAT5A (136 to 705 residues) expressed in Escherichia coli BL21-DE3 rosetta cells assessed as inhibition constant by FP assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 877.85, ALogP 7.11, HBA 8, HBD 3, PSA 160.45, QED 0.08
Compound (SMILES): O[C@]1(C(F)(F)F)CCCC[C@H]1N1CCc2cc(F)ccc21
InChIKey: QOZZBCIPYXNJCK-ZIAGYGMSSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 303.3, ALogP 3.42, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): O=C(O)COc1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1
InChIKey: FLQOACVGYBPUNI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) expressed in human HepG2 cells co-transfected with human RXR assessed as luciferase activity incubated for 24 hrs by cell-based luciferase assay
Measurement: EC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 510.37, ALogP 7.24, HBA 5, HBD 1, PSA 81.79, QED 0.26
Compound (SMILES): COCCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: VREYQMOSHXUIOX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 454.46, ALogP 0.81, HBA 6, HBD 1, PSA 104.71, QED 0.59
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)Cn1c(=S)n(-c2ccccc2)c(=O)c2cc(C)ccc21
InChIKey: SORMMMHQQMQOQP-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 473.55, ALogP 4.65, HBA 7, HBD 1, PSA 82.33, QED 0.33
Compound (SMILES): CCCCNc1nc(N)nc2c(C3CC3)nn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: SQAIWYNAOAJUTE-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 450.59, ALogP 3.42, HBA 9, HBD 3, PSA 115.8, QED 0.42
Compound (SMILES): CC(C)C[C@@H](N)[C@H](O)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: MLBPHBVGPKRALK-UTLUCORTSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of 6-His tagged XPNPEP1 (unknown origin) expressed in Escherichia coli Rosetta DE3 cells using H-Lys(abz)-Pro-Pro-pNA as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 257.33, ALogP -0.8, HBA 4, HBD 3, PSA 109.65, QED 0.6
Compound (SMILES): COc1ccccc1[C@H]1[C@H](C(=O)O)[C@H](c2ccccc2OC)[C@H]1C(=O)OC1Cc2ccccc2C1
InChIKey: HFKXLDACQCGGEI-FWEHEUNISA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of fluorescent probe DAUDA from FABP5 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 472.54, ALogP 4.61, HBA 5, HBD 1, PSA 82.06, QED 0.51
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@H](C1)OCO[C@]2(C)CNCCCCc1ccccc1
InChIKey: RVUJQNGLZGJMOR-AYWYSENESA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from rat liver membrane sigma 2 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 331.5, ALogP 4.17, HBA 3, HBD 1, PSA 30.49, QED 0.76
Compound (SMILES): COc1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: GNCVTHLRVNSSBF-LSQMVHIFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1367 nM (pChEMBL 5.860000133514404)
Descriptors: MW 546.72, ALogP 2.64, HBA 6, HBD 3, PSA 130.83, QED 0.28
Compound (SMILES): COc1cc(-c2cn(Cc3cn4cc(CNCC5(OC)CCC5)ccc4n3)nn2)c2cn[nH]c2c1
InChIKey: CRYHXIAWJPQLGQ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 472.55, ALogP 3.18, HBA 9, HBD 2, PSA 107.18, QED 0.34
Compound (SMILES): COc1cc(-c2cccn3cnnc23)cc(OC)c1OC
InChIKey: BIIAKLAWIXMHBO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (E352-M457) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 285.3, ALogP 2.42, HBA 6, HBD 0, PSA 57.88, QED 0.74
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4CCc3ccoc3)nc2c1F
InChIKey: FBSJZFQWRKAXMC-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin) using Light-TopoIla(Thr1342) peptide as substrate incubated for 10 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.48, ALogP 3.27, HBA 9, HBD 2, PSA 109.92, QED 0.37
Compound (SMILES): NC(=O)Nc1ccc2nc(NC(=O)Nc3ccc(O)c(Cl)c3)sc2c1
InChIKey: HXRSHHKKSMYEEP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Mixed type inhibition of recombinant 17beta-HSD10 (unknown origin) using E2 as substrate and NAD+ as cofactor preincubated for 5 mins followed by substrate addition and measured after 20 mins by fluorometric assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 377.81, ALogP 3.79, HBA 5, HBD 5, PSA 129.37, QED 0.44
Compound (SMILES): O=c1ccccn1-c1cccc(CN[C@H]2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: ZFENNUACILVUDK-LEWJYISDSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by HTRF assay
Measurement: IC50 = 643.8 nM (pChEMBL 6.190000057220459)
Descriptors: MW 413.53, ALogP 4.23, HBA 5, HBD 3, PSA 74.74, QED 0.44
Compound (SMILES): CN(C)CCOc1cnc(C(=O)Nc2cc(F)cc3cccnc23)cn1
InChIKey: GHPHBNMBPLVOER-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 1344 nM (pChEMBL 5.869999885559082)
Descriptors: MW 355.37, ALogP 2.36, HBA 6, HBD 1, PSA 80.24, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)C[C@H](NC(=O)C(=O)c1ccccc1)C(=O)NCc1cccc(B(O)O)c1
InChIKey: XOPYOURWEGLGDZ-SFHVURJKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20s immunoproteasome beta-5i subunit
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.3
Compound (SMILES): NC[C@H]1CN(c2ncnc3[nH]c(Cl)c(-c4cccc(CO)c4)c23)CCO1
InChIKey: FRGXLZSKZPLLON-ZDUSSCGKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full length C-terminal his6-tagged human recombinant PKCtheta using -FAMRFARKGSLRQKNV-COOH peptide as substrate preincubated with enzyme and ATP for 20 mins followed by substrate addition and measured after 1 hrs by microfluidic mobility shift assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 373.84, ALogP 1.93, HBA 6, HBD 3, PSA 100.29, QED 0.65
Compound (SMILES): COc1ccc(Cc2nnc(N3CCN(C(=O)Nc4ccccc4)CC3)c3ccccc23)cc1
InChIKey: YWUCEUICJFTKSJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) by FRET assay
Measurement: IC50 = 601.3 nM (pChEMBL 6.21999979019165)
Descriptors: MW 453.55, ALogP 4.58, HBA 5, HBD 1, PSA 70.59, QED 0.48
Compound (SMILES): CCOc1cncc(-c2ccc(C(=O)NC(CC)c3cncc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIKey: FXPMQBFDLHJZNA-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 500.56, ALogP 3.26, HBA 8, HBD 2, PSA 136.06, QED 0.43
Compound (SMILES): O=C1NC(NC2C3CC4CC(C3)CC2C4)=N/C1=C\c1ccc2ncsc2c1
InChIKey: GEJSQZULGDKBQV-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 378.5, ALogP 3.54, HBA 5, HBD 2, PSA 66.38, QED 0.79
Compound (SMILES): CCOc1cccc2cc(CNCCCCOc3ccc4scnc4c3)oc12
InChIKey: CXIWPRAOWYSIRG-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 = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 396.51, ALogP 5.39, HBA 6, HBD 1, PSA 56.52, QED 0.36
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1
InChIKey: DMHUURDTAWQEKB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using HDAC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 98.75 nM (pChEMBL 7)
Descriptors: MW 509.35, ALogP 5.06, HBA 5, HBD 5, PSA 142, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: QIUVOSJLYMTVAE-RFCCKVQESA-N
Target: Integrin alpha4/beta7 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Agonist activity at alpha4beta7 integrin receptor in human RPMI-8866 cells assessed as inhibition of mucosal vascular add-ressin cell adhesion molecule 1-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in mucosal vascular add-ressin cell adhesion molecule 1 coated wells by fluorescence plate reader assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 693.8, ALogP 1.82, HBA 7, HBD 8, PSA 223.93, QED 0.2
Compound (SMILES): O=S(=O)(c1ccc(Nc2ncnc3sccc23)cc1)C(F)(F)F
InChIKey: SICGGPLLGHZPFB-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of ePL-tagged wild type human PI5P4Kalpha in human HEK293 cells incubated for 60 mins at 38 degreeC followed by 3 mins incubation at 46 degreeC and 3 mins at room temperature and measured after 60 mins by InCell Pulse thermal stabilization assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 359.35, ALogP 3.73, HBA 6, HBD 1, PSA 71.95, QED 0.77
Compound (SMILES): CN(C)C(=O)C(CCN1CCN(c2cccc(C(F)(F)F)n2)CC1)(c1ccccc1)c1ccccc1
InChIKey: ANNLFDUPFAFPFH-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 496.58, ALogP 4.69, HBA 4, HBD 0, PSA 39.68, QED 0.48
Compound (SMILES): O=C(NC1CC1)c1ncc(-c2cnc3cc(OCCN4CCOCC4)ccn23)cc1OC(F)F
InChIKey: ZMNVPNNTSQXNLO-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 = 56.8 nM (pChEMBL 7.25)
Descriptors: MW 473.48, ALogP 2.6, HBA 8, HBD 1, PSA 90.22, QED 0.51
Compound (SMILES): CC1C(=O)N(C)C=Cc2ccc(OCCCCCCOc3ccc4c(c3)C(C)C(=O)N(C)C=C4)cc21
InChIKey: UITNGRDMCGDKRV-UHFFFAOYSA-N
Target: C-C motif chemokine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13500
Assay: Inhibition of MCP-1 in LPS-stimulated human whole blood pretreated with compound for 30 mins followed by LPS-stimulation and measured after 10 mins by microplate analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 488.63, ALogP 5.8, HBA 4, HBD 0, PSA 59.08, QED 0.42
Compound (SMILES): O=c1[nH]cnc2ccc(N3CCCC3)cc12
InChIKey: HJNVQMMPBPLKON-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PC2
Assay: Inhibition of IP6K3 (unknown origin) incubated for 2 hrs in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 137000 nM (pChEMBL 3.859999895095825)
Descriptors: MW 215.26, ALogP 1.52, HBA 3, HBD 1, PSA 48.99, QED 0.78
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: ZWNZXBQQZDZJGU-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from mouse P2Y14R stably expressed in human HEK293 cells by flow cytometry
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 489.54, ALogP 7.75, HBA 2, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): Brc1cc(Br)cc([C@H]2C[C@@H](CN3CCCC3)N2Cc2ccccc2Br)c1
InChIKey: NQCDLMAVINKETD-PZJWPPBQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes preincubated for 30 mins followed by NADPH addition by LC/MS/MS analysis
Measurement: IC50 = 17780 nM (pChEMBL 4.75)
Descriptors: MW 543.14, ALogP 6.39, HBA 2, HBD 0, PSA 6.48, QED 0.43
Compound (SMILES): CCN(C)C(=O)Oc1ccc(-c2cc(=O)c3c(O)c(O)c(OC(=O)N[C@@H](Cc4ccccc4)C(=O)OC(C)(C)C)cc3o2)cc1
InChIKey: XAWFXAPFQYDPBV-QFIPXVFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 618.64, ALogP 5.36, HBA 10, HBD 3, PSA 164.84, QED 0.17
Compound (SMILES): COC(=O)c1ccc(-c2cn(Cc3cc(Cl)ccc3OC)nn2)cc1
InChIKey: XUBLPAZNPKXTRN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Binding affinity to full-length mouse recombinant NLRP3 assessed as dissociation constant by fluorescence spectrophotometric analysis
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 357.8, ALogP 3.44, HBA 6, HBD 0, PSA 66.24, QED 0.65
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCC5(CC4)CNC5)cc3OC)c12
InChIKey: DDPPXVBBVJBZOG-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 494.64, ALogP 3.07, HBA 10, HBD 4, PSA 136.03, QED 0.34
Compound (SMILES): COc1ccccc1COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)C[C@H]1c1ccc(Cl)cc1
InChIKey: ZRKPOOPDGHADLG-YADHBBJMSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 469.97, ALogP 4.86, HBA 5, HBD 0, PSA 65.07, QED 0.54
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1
InChIKey: UGAJHTSPHACTLO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) by FRET assay
Measurement: IC50 = 605.65 nM (pChEMBL 6.21999979019165)
Descriptors: MW 438.53, ALogP 4.19, HBA 5, HBD 0, PSA 58.56, QED 0.47
Compound (SMILES): O=C(NC1CCOCC1)c1csc([C@H]2C[C@@H]2NCC2CC2)c1
InChIKey: QZNGFWQWWSECMG-GJZGRUSLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory Activity Assay: The MAO-B inhibitory activity evaluation described below followed the protocol of MAO-Glo (registered trademark) Assay of Promega KK. A test compound dissolved in DMSO was added to a reaction solution (100 mM HEPES (pH 7.5), 5% glycerol, 10% DMSO) containing MAO-B enzyme (Sigma-Aldrich Co. LLC.), and the mixture was reacted at room temperature for 15 min. MAO substrate (Promega KK) was added to start the reaction. After reaction at room temperature for 60 min, Luciferine detection reagent (Promega KK) (50 uL) was added to terminate the reaction. After reaction at room temperature for 20 min with stirring, the luminescence was measured by Envision (PerkinElmer). The MAO-B inhibitory rate (%) of the test compound was calculated by the following formula.inhibitory rate (%)=(1-(test compound count-blank)/(control-blank))x100The count of the MAO-B enzyme reaction mixture under compound non-addition conditions is indicated as control, and the count under compound non-addition and MAO-B enzyme non-addition conditions is indicated as blank. A concentration necessary for achieving 50% inhibitory rate was taken as IC50 value.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.46, ALogP 2.51, HBA 4, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): [O-][n+]1cccc(CCCc2ccc(Cl)cc2)c1
InChIKey: GAZGWEAGDVZAOP-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as beta-arrestin recruitment treated for 90 mins by luminescence based microplate reader analysis
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 247.72, ALogP 3.15, HBA 1, HBD 0, PSA 26.94, QED 0.6
Compound (SMILES): Fc1cc(-c2nnc(C(F)F)o2)cc(F)c1Cn1nnc(-c2ccccn2)n1
InChIKey: GBULMIIXUVLONS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylated histone-3 level incubated for 24 hrs by Western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.29, ALogP 3.05, HBA 8, HBD 0, PSA 95.41, QED 0.48
Compound (SMILES): Cc1ccc(C2=C(n3nn[nH]c3=O)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: JDKJMWFYBKZWNK-QFIPXVFZSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as increase in luciferase activity incubated for overnight by Steady-Glo Luciferase analysis
Measurement: EC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 541.45, ALogP 4.34, HBA 6, HBD 2, PSA 101.9, QED 0.34
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: OSGOJLTZPOYRFX-DEOSSOPVSA-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 543.51, ALogP 4.56, HBA 8, HBD 3, PSA 154.61, QED 0.14
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CN3C(=O)CC[C@H]3CC(=O)NCc3ccccc3)cc2)cc1
InChIKey: FIZZRHWTXQEMKY-NDEPHWFRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged human recombinant full length HDAC6 expressed in baculovirus expression system using Boc-Lys(Ac)-AMC as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 562.67, ALogP 5.3, HBA 5, HBD 3, PSA 113.76, QED 0.21
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC(CC#N)C3)n2)sn1
InChIKey: ZGBAGWYVESAQAG-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 300.39, ALogP 2.64, HBA 7, HBD 1, PSA 77.73, QED 0.93
Compound (SMILES): COc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: PFTXFNSHFZLJNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of human SIK3 isoform 1 (59 to 1321 residues) expressed in Sf9 insect cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 453.45, ALogP 3.93, HBA 7, HBD 1, PSA 83.2, QED 0.46
Compound (SMILES): COc1cccc(CC(=O)N(C)[C@@H]2CCCc3ccc(NS(=O)(=O)c4cc(/C=C/C(=O)Nc5ccncc5)ccc4OC)cc32)c1
InChIKey: CUXJBONFEXBSTQ-YTUVCLRASA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P58307
Assay: Agonist activity at mouse OX1R expressed in HEK293 cells by AP-TGFalpha reporter assay
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 640.76, ALogP 5.63, HBA 7, HBD 2, PSA 126.93, QED 0.2
Compound (SMILES): Cc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(-n4ccnc4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: LDDOCRZJEVSRPZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using ARO as substrate
Measurement: IC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 500.58, ALogP 4.75, HBA 7, HBD 1, PSA 90.65, QED 0.38
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc(F)cn4)CC3)cc2[nH]c1=O
InChIKey: YWCVJSCOXXQZPF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 4 hrs by fluorescent polarization assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 367.43, ALogP 2.34, HBA 5, HBD 1, PSA 65.12, QED 0.77
Compound (SMILES): Cc1cc([C@H]2CN(c3cc(F)c4c(N)nncc4c3)CCN2c2cccc(F)c2)no1
InChIKey: HXAFDSAENALNGM-HXUWFJFHSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human recombinant N-terminal IgG tagged and C-terminal His tagged MASP2 (298 to 686 aa residues) expressed in Expi293 cells using Z-Gly-Arg-SBzl peptide and BES-Thio as substrate pretreated with compound followed by substrate addition incubated for 60 mins by multilabel plate reader method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.44, ALogP 3.85, HBA 7, HBD 1, PSA 84.31, QED 0.54
Compound (SMILES): CCOC(=O)CCc1ccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)nc1
InChIKey: ALHCHCZKMLGTHT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-fused JAK3 (811 to 1124 residues)(unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 439.9, ALogP 4.21, HBA 7, HBD 3, PSA 119.23, QED 0.43
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3cccc(F)c3)c2)cc1
InChIKey: YAQAZXSNYGXKOJ-MDZDMXLPSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 389.43, ALogP 4.83, HBA 2, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): COc1cc(-n2cnc3cc(Br)ccc32)ccc1C(N)=O
InChIKey: CJGYTKZVACPSNS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of human SIK3 isoform 1 (59 to 1321 residues) expressed in Sf9 insect cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 346.18, ALogP 2.9, HBA 4, HBD 1, PSA 70.14, QED 0.79
Compound (SMILES): COc1ccc2nccc(OC[C@@H]3CC[C@@H](NCc4cc(F)c(Br)c(F)c4)CO3)c2n1
InChIKey: MCUJWFPIOPLDLN-CABCVRRESA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 relaxation activity measured for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.34, ALogP 4.4, HBA 6, HBD 1, PSA 65.5, QED 0.49
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)N3CCN(CCCc4ccccc4)CC3)c2)c1
InChIKey: WOIODDPGMPPVSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 90 mins by liquid scintillation counter analysis
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 432.52, ALogP 3.33, HBA 5, HBD 1, PSA 80.8, QED 0.62
Compound (SMILES): O=C1NC(Nc2ccccn2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RYWACTNAXCMTTN-GHXNOFRVSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 321.37, ALogP 2.63, HBA 6, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): O=C(O)c1ccc(COc2cccc3c2CCC3)cc1F
InChIKey: ZRJAMDGBKIOVBS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human GAL4-fused RXRgamma LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.3, ALogP 3.59, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): O=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)N(CCc2ccccc2)Cc2ccc(F)cc2)N1
InChIKey: NGCNTSFHNCDCDJ-FIXSFTCYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 455.6, ALogP 4.12, HBA 3, HBD 2, PSA 61.44, QED 0.42
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1cc(OC)c(OC)cc1OC
InChIKey: LMQGNHWQIXYVJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 249.3 nM (pChEMBL 6.599999904632568)
Descriptors: MW 488.5, ALogP 3.74, HBA 9, HBD 2, PSA 135.41, QED 0.43
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc(Br)[nH]c12
InChIKey: FNXKUVSFZIJUJO-SFSJZPCWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 3.04 nM (pChEMBL 8.520000457763672)
Descriptors: MW 564.48, ALogP 4, HBA 5, HBD 4, PSA 97.82, QED 0.38
Compound (SMILES): COc1ccc([C@@H]2C[C@H]2NCCC(C(=O)N(C)C)(c2ccccc2)c2ccccc2)cc1
InChIKey: WOVYFSFWXVSASO-IZZNHLLZSA-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 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 428.58, ALogP 4.61, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): Nc1nc2ccn(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: UBTALGWXQPDADO-INIZCTEOSA-N
Target: Serine hydroxymethyltransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P34896
Assay: Binding affinity to N-terminal 6His-tagged full length truncated SHMT1 (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 455.47, ALogP 1.38, HBA 7, HBD 5, PSA 180.4, QED 0.27
Compound (SMILES): Cc1cc(-c2ccc(S(N)(=O)=O)cc2)cnc1-c1ccnc2ccccc12
InChIKey: FGOXCLFZEUIMFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA1I assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 375.45, ALogP 3.92, HBA 4, HBD 1, PSA 85.94, QED 0.59
Compound (SMILES): O=C(O)/C=C/c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: UJHITBMWYDKLJI-VAWYXSNFSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 291.31, ALogP 4.11, HBA 3, HBD 1, PSA 63.33, QED 0.73
Compound (SMILES): CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: UEKFIMXUGFGUOD-LXJHIKCTSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in human HEK293T cells co-expressing SmBiT-beta-arrestin2 preincubated with compound for 10 mins followed by CXCL12 stimulation and measured for 120 mins by beta-arrestin2 recruitment based NanoBiT assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 1167.47
Compound (SMILES): CCOc1cc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN[C@@](CO)(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)ccc1OC
InChIKey: UXEIWFVTAFVRHB-QVRIRJLUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine chloride from human muscarinic M2 receptor incubated for 2 hrs by radioligand binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 770.73, ALogP 5.85, HBA 11, HBD 2, PSA 133.5, QED 0.09
Compound (SMILES): O=C1NC(N[C@@H]2CCCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RUQXGVGYNKIGJD-VMNIFKSYSA-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3[nH]cnc3c2)C(=O)N1
InChIKey: QWHFOOHDGGEJAI-KHAFMBKQSA-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 = 76.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 341.42, ALogP 2.04, HBA 5, HBD 3, PSA 91.4, QED 0.7
Compound (SMILES): COc1cncc(-c2ccc(C#N)c(F)c2)c1
InChIKey: FVBMFJXHKCDQKV-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 228.23, ALogP 2.77, HBA 3, HBD 0, PSA 45.91, QED 0.79
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(C(F)(F)F)cc4)cc23)c1
InChIKey: QTAKSHGRTOYJCG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 2500 uM of ATP by LANCE Ultra TR-FRET assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 396.42, ALogP 5.59, HBA 3, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): O=C(CCCc1ccc(I)s1)NCCc1ccc(O)c(O)c1
InChIKey: AATUPGFNMYZLBO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of allyl isothiocyanate induced intracellular calcium accumulation preincubated for 5 mins followed by allyl isothiocyanate stimulation by Fluo4-AM based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.3, ALogP 3.45, HBA 4, HBD 3, PSA 69.56, QED 0.46
Compound (SMILES): CNc1nc2ccc(NC(=O)[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2[nH]1
InChIKey: IZRMWXNYPAVRSI-RQXXJAGISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 504.51, ALogP 0.59, HBA 12, HBD 6, PSA 194.05, QED 0.2
Compound (SMILES): COc1ccc(-n2nc(NC(=O)Nc3ccc(C)c(S(N)(=O)=O)c3)nc2-c2ccccc2)cc1OC
InChIKey: UPDJXCSVBXSCHE-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 = 125.7 nM (pChEMBL 6.900000095367432)
Descriptors: MW 508.56, ALogP 3.55, HBA 8, HBD 3, PSA 150.46, QED 0.35
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1I)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: REYRPIHZPCZPFR-VYRBHSGPSA-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 482.32, ALogP 2.07, HBA 5, HBD 2, PSA 90.65, QED 0.44
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc(N5CCOC5=O)cc4)nc3c2)cnc2c1NCCO2
InChIKey: GWZNVQJSYGNEJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in anti-humanCD3/anti-humanCD28 stimulated human CD3-positive T cells assessed as increase in IL-2 release incubated for 48 hrs by AlphaLISA assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 454.49, ALogP 4.5, HBA 8, HBD 2, PSA 101.5, QED 0.46
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(-c2ccc3[nH]ccc3c2)cc1.[I-]
InChIKey: RFRUVFHOSKWMLH-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as peak currents treated for 1 sec at holding potential of -70 mV by two electrode voltage-clamp assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 337.49, ALogP 5.09, HBA 1, HBD 1, PSA 25.02, QED 0.57
Compound (SMILES): Cn1cnc2cc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)ccc21
InChIKey: WKXYVRVPZHUFLW-LSCVHKIXSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.48, ALogP 2.96, HBA 5, HBD 2, PSA 71.31, QED 0.79
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)CC(N)[C@H]1NC(C)=O
InChIKey: NENPYTRHICXVCS-VFRRUGBOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of influenza A virus H5N1 Neuraminidase H274Y mutant in dog MDCK cells
Measurement: EC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 284.36, ALogP 0.81, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(CC#Cc2cccc(O)c2)c1=O
InChIKey: VZMYBKUBNJJYQD-UHFFFAOYSA-N
Target: Estradiol 17-beta-dehydrogenase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBQ5
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B11 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.31, ALogP 0.19, HBA 7, HBD 1, PSA 82.05, QED 0.65
Compound (SMILES): CCCOC(=O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C(=O)c1ccccc1Cl
InChIKey: SSMFUXFMRDLBDG-SFTDATJTSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of influenza A virus H1N1/A/WSN N-terminal domain of PA endonuclease mutant transfected in HEK293T cells assessed as reduction of luciferase reporter-generated polymerase complex activity measured after 24 hrs post infection by mini-replicon assay
Measurement: IC50 = 10770 nM (pChEMBL 4.96999979019165)
Descriptors: MW 511.96, ALogP 4.47, HBA 7, HBD 4, PSA 127.53, QED 0.28
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c([N+](=O)[O-])c[nH]c12
InChIKey: QQOBKTBWXCGTQF-GBXLZTKRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 530.58, ALogP 3.14, HBA 7, HBD 4, PSA 140.96, QED 0.29
Compound (SMILES): CS(=O)(=O)c1sc(-c2cc(F)cc(Cl)c2)c2c1[C@H](O)C(F)(F)CC2
InChIKey: NQHCZTHBPKJWBK-ZDUSSCGKSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to human recombinant HIF-2alpha (240 to 350 residues) assessed as as dissociation constant by ITC analysis
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 396.84, ALogP 4.23, HBA 4, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): CS(=O)(=O)c1sc(-c2cccc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: KVBRHUQRAWRYAI-ZDUSSCGKSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to human recombinant HIF-2alpha (240 to 350 residues) assessed as as dissociation constant by ITC analysis
Measurement: Kd = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 355.39, ALogP 2.92, HBA 5, HBD 1, PSA 78.16, QED 0.9
Compound (SMILES): COc1cccc2cc(CNCCCCOc3ccc4ccc(=O)[nH]c4c3)oc12
InChIKey: CTWUXLPDTJVXKK-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 = 2.26 nM (pChEMBL 8.649999618530273)
Descriptors: MW 392.45, ALogP 4.23, HBA 5, HBD 2, PSA 76.49, QED 0.42
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)Cc2ccc3ccccc3c2)cn1
InChIKey: MOHPPFRGEVZIHW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 396.45, ALogP 4.25, HBA 4, HBD 3, PSA 97.11, QED 0.44
Compound (SMILES): COC(=O)C1(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C2CC3CC(C2)CC1C3
InChIKey: YGVLUDLFNRZMNT-NVMNQCDNSA-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 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 436.54, ALogP 3.08, HBA 7, HBD 2, PSA 92.68, QED 0.57
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(C4CCNCC4)cc3OC)c12
InChIKey: UAAJSGJPVLEYEG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.54, ALogP 3.14, HBA 8, HBD 3, PSA 102.91, QED 0.49
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc2nccnc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIKey: OEMBYSUFEIJUEQ-QFIPXVFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 565.97, ALogP 5.23, HBA 9, HBD 1, PSA 116.82, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccc(CCNC[C@H](O)COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: BRDPHINFPGIYCP-KRWDZBQOSA-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 417.48, ALogP 1.77, HBA 7, HBD 2, PSA 105.84, QED 0.4
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](Cc1c[nH]cn1)C(N)=O
InChIKey: UGNYHTRDBISTGJ-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 822.71, ALogP 0.9, HBA 7, HBD 9, PSA 250.07, QED 0.03
Compound (SMILES): CNc1ncc2cc(-c3cc(C(F)(F)F)ccc3Cl)c(=O)n(CCCCN)c2n1
InChIKey: HWGFCLUXIWWFKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of full length NanoLuc fused SIK3 (unknown origin) transfected in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 425.84, ALogP 3.91, HBA 6, HBD 2, PSA 85.83, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(O)c4)nc32)cc1
InChIKey: XZWMYPDAEREVNO-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 = 100 nM (pChEMBL 7)
Descriptors: MW 425.43, ALogP 0.98, HBA 8, HBD 3, PSA 161.03, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(=O)(O)O
InChIKey: JSNQJZJCKAFSHT-XHTGAUGHSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at mouse TLR4 in human HEK-Blue mTLR4 cells assessed as NF-kappaB activation incubated for 48 hrs by SEAP reporter gene based Quanti-blue assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1746.47