lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(OCc1ccc(C(F)(F)F)cc1)N1CC[C@@H]2C[C@H]1c1cc(N3CCN(CCCF)CC3)ccc12
InChIKey: MWLYNXDRIPHNJD-NLFFAJNJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in HEK293 cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 505.56, ALogP 5.76, HBA 4, HBD 0, PSA 36.02, QED 0.47
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccn1-c1ccccc1
InChIKey: WHXWCJIKMPYPQC-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.51, ALogP 3.99, HBA 6, HBD 2, PSA 93.09, QED 0.49
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc(-c2ccc(O)c(C(F)(F)F)c2)s1
InChIKey: XTFLJQZKBFOGGB-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.35, ALogP 5.53, HBA 3, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1
InChIKey: BUFLGPZTYBJDPG-DLBZAZTESA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.42, ALogP 2.25, HBA 4, HBD 2, PSA 92.34, QED 0.86
Compound (SMILES): CCc1cnc(N2CCC(N(CC)c3ncnc4c(-c5ccc(S(C)(=O)=O)cc5)csc34)CC2)nc1
InChIKey: ISLFYJFXERZMKE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells preincubated for 5 hrs followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 522.7, ALogP 4.61, HBA 9, HBD 0, PSA 92.18, QED 0.35
Compound (SMILES): C[C@@H](OCC#Cc1ccc(C#N)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: LKBWEXJYRWLMSU-OPAMFIHVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 using phenacetin as substrate prewarmed for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 408.41, ALogP 2.77, HBA 6, HBD 1, PSA 83.96, QED 0.63
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4cc(OC)ccc4O)CC3=O)ccc21
InChIKey: PDBJDVITZBGYPJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.43, ALogP 3.94, HBA 6, HBD 1, PSA 88.43, QED 0.75
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)c(Cl)c2)SC1=S
InChIKey: VLMBMQCGLMSCNQ-FUDBJYBQSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometer analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 480.44, ALogP 6.51, HBA 4, HBD 1, PSA 57.61, QED 0.36
Compound (SMILES): NC(=O)c1ccc2nc(NC(=O)Nc3ccc(O)c(Cl)c3)sc2c1
InChIKey: WPYKRGQTIZHMKJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of recombinant 17beta-HSD10 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as residual activity using acetoacetyl-CoA as substrate by SAAC method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 362.8, ALogP 3.4, HBA 5, HBD 4, PSA 117.34, QED 0.53
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)Cc6ccccc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: GVTVCLXFQFQXPW-TZRPNGNJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 163.3 nM (pChEMBL 6.789999961853027)
Descriptors: MW 616.76, ALogP 5.76, HBA 6, HBD 1, PSA 77.1, QED 0.24
Compound (SMILES): COc1ccc(C2=NN(C3CCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1Cl
InChIKey: HZXQJGPDTRZCNX-JKSUJKDBSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin)
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 358.87, ALogP 4.42, HBA 3, HBD 0, PSA 41.9, QED 0.75
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCN(S(=O)(=O)C4CC4)CC3)cc2)n1
InChIKey: CWAWLGJQJZALDM-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 530.65, ALogP 4.78, HBA 8, HBD 1, PSA 111.45, QED 0.41
Compound (SMILES): CC(C)(C)CSc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: GMUIDKJUSNEWSL-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition Assay: Measurement of PDE7 inhibition was carried out using a commercial phosphodiesterase activity measurement kit.Some of the compounds of the present invention (including those synthesised in Example 1) were evaluated. For this purpose, said compounds were incubated (in a range of concentrations from 0.1 nM to 100 μM) in the presence of 0.02 U/well of PDE7A1 and 0.05 μCi of [3H] cAMP, for 20 minutes at 30° C. in the assay buffer supplied with the kit (total volume per well=100 μL). Once this time had elapsed, 50 μL of a 20 mg/mL suspension of SPA glass silicate microspheres were added and kept in agitation at ambient temperature for 60 minutes. After allowing the plate to rest for 20 minutes, the radioactivity was tested in a scintillation detector. All the assays included two points in the absence of PDE7A1 (blank/negative control) and two points with PDE7A1 in the absence of inhibitors (positive control).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 324.45, ALogP 4.52, HBA 4, HBD 0, PSA 34.89, QED 0.52
Compound (SMILES): CCCCCCCC1OC(=O)c2cc(N3N=C(c4cc(OC)ccc4O)CC3=O)ccc21
InChIKey: RZBVWMAJEFCRDE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.51, ALogP 5.11, HBA 6, HBD 1, PSA 88.43, QED 0.44
Compound (SMILES): [2H]C1OC(=O)c2cc(N3N=C(C)CC3=O)ccc21
InChIKey: QIOASZZDLXVHPL-RAMDWTOOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 230.22, ALogP 1.47, HBA 4, HBD 0, PSA 58.97, QED 0.69
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(-c2ccc(O)cc2)s1
InChIKey: QYKCEXPHUSSWJJ-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 309.39, ALogP 4.05, HBA 3, HBD 2, PSA 49.33, QED 0.76
Compound (SMILES): O=C(N/N=C/c1ccccc1Br)c1cccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: YEBFXVVDVJECEI-ZVBGSRNCSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS incubated for 5 mins by UV-spectrophotometry analysis
Measurement: IC50 = 26.33 nM (pChEMBL 7.579999923706055)
Descriptors: MW 492.31, ALogP 1.39, HBA 6, HBD 4, PSA 153.35, QED 0.3
Compound (SMILES): COc1ccc(C2=NN(C3CCN(C(=O)N4CCOCC4)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1Cl
InChIKey: DTRSYKTUTDYBBR-VQTJNVASSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of PDE7B (unknown origin) by 3H-cAMP scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 487, ALogP 3.39, HBA 5, HBD 0, PSA 74.68, QED 0.61
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)c(Cl)c2)SC1=S
InChIKey: XLYHTLOTVSXBTK-FUDBJYBQSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometer analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 513.99, ALogP 6.87, HBA 4, HBD 1, PSA 57.61, QED 0.32
Compound (SMILES): O=C(N/N=C/c1cccc(Cl)c1)c1ccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)cc1
InChIKey: QVPILGQQPGBBKE-ZVBGSRNCSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS incubated for 5 mins by UV-spectrophotometry analysis
Measurement: IC50 = 203.16 nM (pChEMBL 6.690000057220459)
Descriptors: MW 447.86, ALogP 1.28, HBA 6, HBD 4, PSA 153.35, QED 0.33
Compound (SMILES): CN1CCC(Oc2ncnc3c(-c4ccc(S(C)(=O)=O)cc4F)csc23)CC1
InChIKey: RBGGAYXIUMHPHT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells preincubated for 5 hrs followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 421.52, ALogP 3.37, HBA 7, HBD 0, PSA 72.39, QED 0.64
Compound (SMILES): CCCOc1ccc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)c(OC)c1
InChIKey: RPSOULLYBGNDMG-YRNVUSSQSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin
Measurement: IC50 = 34.28 nM (pChEMBL 7.460000038146973)
Descriptors: MW 364.36, ALogP 5.4, HBA 3, HBD 0, PSA 35.53, QED 0.49
Compound (SMILES): Nc1cccc(-c2ccc(C(=O)Nc3cccc(F)c3)s2)c1
InChIKey: WRFPLZOEOKRKBB-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 312.37, ALogP 4.39, HBA 3, HBD 2, PSA 55.12, QED 0.7
Compound (SMILES): O=C(Nc1cccc(O)c1)c1ccc(-c2ccsc2)s1
InChIKey: WQUXOJUZXLXVJP-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 301.39, ALogP 4.43, HBA 4, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): C[C@@H](OCC#Cc1ccncc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: QWKPIWHNBUBION-FOIQADDNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 using phenacetin as substrate prewarmed for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 384.39, ALogP 2.3, HBA 6, HBD 1, PSA 73.06, QED 0.66
Compound (SMILES): COC(=O)c1cc(C(=O)Nc2ccc(C)cc2C)sc1N
InChIKey: VBUGYLSGTQXDDL-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5K1
Assay: Activation of Cisd2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by one-glo luciferase assay
Measurement: EC50 = 2085 nM (pChEMBL 5.679999828338623)
Descriptors: MW 304.37, ALogP 2.99, HBA 5, HBD 2, PSA 81.42, QED 0.85
Compound (SMILES): COc1ccc2nc(NC(=O)Nc3ccc(O)c(C(F)(F)F)c3)sc2c1
InChIKey: CLQDUSCQJJJHRP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of recombinant 17beta-HSD10 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as residual activity using acetoacetyl-CoA as substrate by SAAC method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 383.35, ALogP 4.67, HBA 5, HBD 3, PSA 83.48, QED 0.57
Compound (SMILES): O=C(O)C(F)(F)F.Oc1cc2c(cc1O)C(c1cccc(C(F)(F)F)c1)NCC2
InChIKey: HEBKERWWGWGRLI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full-length LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) cells using H3K4me2 peptide as substrate incubated for 0.5 hrs by Amplex Red assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 309.29, ALogP 3.35, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): CN1CCC2c3ccccc3N(Cc3ccc(C(=O)NO)cc3)C2C1
InChIKey: MYXQBVCOCXDVTA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 337.42, ALogP 2.61, HBA 4, HBD 2, PSA 55.81, QED 0.67
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NC3CCCN(C)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: NLZRKRXYVLLACQ-CVLOSOFLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to CM5 chip-immobilized recombinant ROR-gamma LBD (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 566.92, ALogP 7.61, HBA 3, HBD 2, PSA 52.57, QED 0.35
Compound (SMILES): NCCCCOc1ccncc1NC(=O)c1csc(-c2c(F)cccc2F)n1
InChIKey: LEGBCPZPNSHFKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of wild type full length N-terminal his-tagged PIM1 (1 to 313 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 404.44, ALogP 3.85, HBA 6, HBD 2, PSA 90.13, QED 0.56
Compound (SMILES): CC1CCCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIKey: PRBPNKRGLVNJCO-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.49, ALogP 2.67, HBA 4, HBD 3, PSA 115.13, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(-c2cccc(B(O)O)c2)s1
InChIKey: CKROIKQTGRZRKF-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 341.17
Compound (SMILES): N#Cc1ccc(NC(=O)c2ccc(-c3ccc(O)cc3)s2)cc1
InChIKey: DQOGBRVGLGXUOH-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.37, ALogP 4.24, HBA 4, HBD 2, PSA 73.12, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(CN(c3ccc4oc(C(=O)O)cc4c3)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1
InChIKey: QCGWZCOFOQVDLH-UHFFFAOYSA-N
Target: Protein phosphatase Slingshot homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q76I76
Assay: Inhibition of N-terminal His-tagged SSH2 catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 593.01, ALogP 6.76, HBA 7, HBD 1, PSA 140.19, QED 0.15
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cccn2-c2ccccc2)cc1
InChIKey: DFTYTFMBAUMEGN-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.43, ALogP 2.55, HBA 5, HBD 2, PSA 97.27, QED 0.71
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)Nc1c(C(=O)O)cnn1-c1ccccc1
InChIKey: QMJGNSVNJWLCNN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Binding affinity to Mycobacterium tuberculosis DHFR assessed as dissociation constant
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 374.4, ALogP 3.62, HBA 4, HBD 3, PSA 100.01, QED 0.48
Compound (SMILES): O=C(CN1CCn2c(nnc2C(F)(F)F)C1)N1C(=O)S/C(=C\c2ccc(F)c(F)c2)C1=O
InChIKey: CERGHQODYGKTHI-SDQBBNPISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-NA as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 473.38, ALogP 2.65, HBA 8, HBD 0, PSA 88.4, QED 0.5
Compound (SMILES): N#CCc1cn(C[C@H](O)CN2CCc3ccccc3C2)c2ccccc12
InChIKey: ZHAYMZVQOABQMX-HXUWFJFHSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 345.45, ALogP 3.13, HBA 4, HBD 1, PSA 52.19, QED 0.77
Compound (SMILES): CN1C[C@@H](c2ccccc2)[C@@]2(CN(P(=O)(CO)CO)C/C(=C\c3ccccc3)C2=O)[C@@]12C(=O)Nc1ccc(Cl)cc12
InChIKey: LQOZKVSWTFOYLD-PMSHJDNMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 = 9605 nM (pChEMBL 5.019999980926514)
Descriptors: MW 592.03, ALogP 4.35, HBA 6, HBD 3, PSA 110.18, QED 0.3
Compound (SMILES): Cc1cc2c(s1)c(-c1ccc(C(=O)O)cc1F)nn2C(=O)c1c(Cl)cccc1C(F)(F)F
InChIKey: RFXUXHZWOYBVRL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgamma (unknown origin) incubated for 1 hr by TR-FRET method
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 482.84, ALogP 6.27, HBA 5, HBD 1, PSA 72.19, QED 0.35
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc(Nc3nccc(Oc4c(C)cc(/C=C/C#N)cc4C)n3)cc2F)CC1
InChIKey: USHVLSMBAGVIPM-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 536.63, ALogP 4.78, HBA 8, HBD 1, PSA 111.45, QED 0.41
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3cccc(-c4ccccc4)c3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc2o1
InChIKey: LXXHQPLHWIBAEL-UHFFFAOYSA-N
Target: Protein phosphatase Slingshot homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q76I76
Assay: Inhibition of N-terminal His-tagged SSH2 catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 559.64, ALogP 7.86, HBA 4, HBD 1, PSA 87.82, QED 0.21
Compound (SMILES): Cc1cc(N)n(Cc2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)n1
InChIKey: ZALOIVVPVGDBJF-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 418.89, ALogP 3.45, HBA 9, HBD 2, PSA 99.47, QED 0.5
Compound (SMILES): CN(C)C(=O)CCN(C)C(=O)c1nc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIKey: OSKKPJMZPWWJIA-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant PDE7A1 (unknown origin) expressed in Escherichia coli BL21 using [3H]cAMP as substrate preincubated for 15 mins followed by compound addition and measured after 1 hr by liquid scintillation method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 447.92, ALogP 3.33, HBA 5, HBD 2, PSA 107.78, QED 0.75
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cc2)nc(-c2ncccn2)nc1OCC1CCCN(C)C1
InChIKey: QBWNCMRQQSSBHU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 576.68, ALogP 4.56, HBA 10, HBD 1, PSA 128.66, QED 0.29
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCN(S(=O)(=O)C4CC4)CC3)c(F)c2)n1
InChIKey: PRUKQOJKWQIMNC-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 548.64, ALogP 4.92, HBA 8, HBD 1, PSA 111.45, QED 0.4
Compound (SMILES): CCC(C)(C)C(=O)OCOP1(=O)/C=C/[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(OCOC(=O)C(C)(C)CC)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: XBODAMOPZJNJDM-VSTPFKKWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells preincubated for 30 mins followed by washout and measured after 6.5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 914.75, ALogP 4.82, HBA 23, HBD 2, PSA 290.59, QED 0.11
Compound (SMILES): COC(=O)c1c(N)sc(C(=O)Nc2ccccc2OC)c1C
InChIKey: TWSYQAUFLXYSQV-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5K1
Assay: Activation of Cisd2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by one-glo luciferase assay
Measurement: EC50 = 3072 nM (pChEMBL 5.510000228881836)
Descriptors: MW 320.37, ALogP 2.69, HBA 6, HBD 2, PSA 90.65, QED 0.85
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: UTLGMOYCLHFDMX-BYGPCAPMSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) by ADP-Glo assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 443.88, ALogP 3.82, HBA 6, HBD 3, PSA 113.96, QED 0.42
Compound (SMILES): C[C@@H](N)[C@@H](O)CCCCCCCCCCCC[C@H](O)[C@@H](C)N
InChIKey: WXEYEHZMYYVGBW-BDXSIMOUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 over expressed in HEK293 cells assessed as increase in intracellular calcium level by measuring efficacy by Fluo4-AM based assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 316.53, ALogP 3.08, HBA 4, HBD 4, PSA 92.5, QED 0.35
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)n1
InChIKey: RKBHPPMCWAMYIW-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 533.66, ALogP 4.09, HBA 8, HBD 1, PSA 114.69, QED 0.43
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4ccc(Br)cc4O)CC3=O)ccc21
InChIKey: FSLPSCQVVKLJED-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.3, ALogP 4.7, HBA 5, HBD 1, PSA 79.2, QED 0.68
Compound (SMILES): Cc1cc2c(s1)c(-c1ccc(C(=O)O)c(F)c1)nn2C(=O)c1c(F)cccc1C(F)(F)F
InChIKey: YPRAWLAOYHTEPT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgamma (unknown origin) incubated for 1 hr by TR-FRET method
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 466.39, ALogP 5.76, HBA 5, HBD 1, PSA 72.19, QED 0.39
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccc(-c4ccccc4)cc3)S(=O)(=O)c3ccccc3Cl)ccc2o1
InChIKey: RGCNEVWDDVMVLI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 = 15080 nM (pChEMBL 4.820000171661377)
Descriptors: MW 517.99, ALogP 6.85, HBA 4, HBD 1, PSA 87.82, QED 0.25
Compound (SMILES): O=C(c1ccc(O)c(C(=O)N2Cc3ccc(F)cc3C2)c1)N1Cc2ccccc2C1
InChIKey: GWGAOPJLHBNVDO-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to TRAP1 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 402.43, ALogP 3.84, HBA 3, HBD 1, PSA 60.85, QED 0.71
Compound (SMILES): Brc1ccc(Cn2cc(CNC3CCCCCC3)nn2)cc1
InChIKey: QGOXZNBUSSHYBZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 1 min for 20 mins by spectrophotometric analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 363.3, ALogP 3.9, HBA 4, HBD 1, PSA 42.74, QED 0.82
Compound (SMILES): CC(=O)c1c(N)sc(C(=O)Nc2ccc(F)cc2)c1C
InChIKey: MQXWXYRDZXXLDP-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5K1
Assay: Activation of Cisd2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by one-glo luciferase assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 292.33, ALogP 3.23, HBA 4, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): c1ccc2[nH]c(-c3n[nH]cc3Nc3ncnc4ccccc34)nc2c1
InChIKey: KFPQPGXVFHZBPO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) preincubated for 20 mins followed by 33P-gamma-ATP measured after 120 mins by HotSpot assay
Measurement: IC50 = 107.2 nM (pChEMBL 6.96999979019165)
Descriptors: MW 327.35, ALogP 3.64, HBA 5, HBD 3, PSA 95.17, QED 0.47
Compound (SMILES): O=C(NCCCNC(=O)n1cc(F)c(=O)[nH]c1=O)c1cc2ccccc2[nH]1
InChIKey: YQWFLPRHIACOBN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main protease (M1 to Q307 residues) expressed in Escherichia coli BL21 (DE3) cells using LGSAVLQ-Rh110-dP as peptide substrate preincubated for 1 hr followed by substrate addition and measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 373.34, ALogP 0.53, HBA 5, HBD 4, PSA 128.85, QED 0.49
Compound (SMILES): CN(C)C(=O)c1cc2c(s1)c(-c1ccc(C(=O)O)cc1F)nn2C(=O)c1c(F)cccc1C(F)(F)F
InChIKey: RDGCPDOQPICUNL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgamma (unknown origin) incubated for 1 hr by TR-FRET method
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 523.44, ALogP 5.15, HBA 6, HBD 1, PSA 92.5, QED 0.37
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccsc3)cc2)c1C
InChIKey: NQWWSGXUIUJDCA-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.5, ALogP 3.73, HBA 6, HBD 2, PSA 101.3, QED 0.62
Compound (SMILES): COC(=O)c1c(N)sc(C(=O)Nc2cccc(OC)c2)c1C
InChIKey: KJNGEMPTSYYEQN-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5K1
Assay: Activation of Cisd2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by one-glo luciferase assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 320.37, ALogP 2.69, HBA 6, HBD 2, PSA 90.65, QED 0.85
Compound (SMILES): C=Cc1cc2c(Nc3ccc4scnc4c3)ncnc2cn1
InChIKey: DCSISVAQAFTARM-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human recombinant RIPK1 using MBP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 305.37, ALogP 4.02, HBA 6, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): Nc1nc(Cl)c2ccn(Cc3ccc(C(=O)NO)cc3)c2n1
InChIKey: UCUFEUIAJQOOAA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 317.74, ALogP 1.83, HBA 6, HBD 3, PSA 106.06, QED 0.39
Compound (SMILES): FC(F)(F)c1ncccc1Sc1cnc2[nH]c(N3CC45CCCC4(CNC5)C3)nc2n1
InChIKey: IBNYJEQSEGPEHB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild type SHP2 (unknown origin) assessed as dephosphorylation of DIFMUP by fluorescence based envision microplate reader analysis
Measurement: IC50 = 1847 nM (pChEMBL 5.730000019073486)
Descriptors: MW 447.49, ALogP 3.5, HBA 7, HBD 2, PSA 82.62, QED 0.64
Compound (SMILES): Cc1cccc2[nH]c(-c3n[nH]cc3Nc3ncnc4[nH]ccc34)nc12
InChIKey: MLQBGZJFTPXVKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) preincubated for 20 mins followed by 33P-gamma-ATP measured after 120 mins by HotSpot assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 330.36, ALogP 3.28, HBA 5, HBD 4, PSA 110.96, QED 0.41
Compound (SMILES): O=[N+]([O-])c1cccc(-c2n[nH]c3ncc(-c4cnc(Cl)c(NS(=O)(=O)c5ccccc5)c4)cc23)c1
InChIKey: KNMYPJPTQZGBGV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 506.93, ALogP 5.05, HBA 7, HBD 2, PSA 143.77, QED 0.19
Compound (SMILES): O=C(Nc1cccc(B(O)O)c1)c1ccc(-c2ccccc2F)s1
InChIKey: UFVKYXTYSLYYCI-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 341.17
Compound (SMILES): O=C1Nc2c(Cl)cc3nc(CN4CCNCC4)oc3c2C2(CCCCC2)N1
InChIKey: VEDWYQAUJRRZGQ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant PDE7A1 (unknown origin) expressed in Escherichia coli BL21 using [3H]cAMP as substrate preincubated for 15 mins followed by compound addition and measured after 1 hr by liquid scintillation method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 389.89, ALogP 3.18, HBA 5, HBD 3, PSA 82.43, QED 0.73
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4cc(Cl)cc(Br)c4O)CC3=O)ccc21
InChIKey: IBOQVBAMLIESRQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.74, ALogP 5.35, HBA 5, HBD 1, PSA 79.2, QED 0.59
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(F)cccc4Cl)oc23)[C@H](O)C1
InChIKey: RFGHAXHFSLZFPH-YQGNQTSOSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) by ADP-Glo assay
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 461.87, ALogP 3.96, HBA 6, HBD 3, PSA 113.96, QED 0.4
Compound (SMILES): CNc1ccc(-c2cnc(Nc3cnc(C4CC4)nc3)cc2C)c2c1C(=O)NC2
InChIKey: PAUUYAAODDWRPA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: In Vitro Inhibitory Activity of the Compounds of the Present Invention on CSF-1R in Terms of Enzymology: Experimental Reagents:Necessary reaction buffer: 20 mM hydroxyethylpiperazine ethanesulfonic acid (pH 7.5), 10 mM magnesium chloride, 1 mM EGTA, 0.02% Brij35, 0.02 mg/mL bovine serum albumin, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO.The necessary cofactors were added separately to the CSF-1R kinase reaction.Enzyme: the concentration of CSF-1R was 2.5 nMTreatment with the Compounds:The compound to be tested was formulated with 100% DMSO into a solution with a specific concentration, and serial dilution was performed with DMSO through the intelligent pipetting assistant Integra Viaflo Assist.Experimental Procedure:Preparation of fresh necessary reaction buffer;All necessary cofactors were added to the above reaction buffer;CSF-1R kinase was added to the above matrix solution and shaken gently;Using acoustic technology (Echo550; nanoliter range), a solution of the compound in DMSO was added to the above kinase reaction mixture, and the reaction solution was incubated at room temperature for 20 minutes;33P-ATP (specific activity, 10 μCi/μl) was added to the above kinase reaction mixture to initiate the reaction;The reaction solution was incubated at room temperature for 2 hours;The kinase activity was detected by the filter-binding method;
Measurement: IC50 = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 386.46, ALogP 3.75, HBA 6, HBD 3, PSA 91.83, QED 0.62
Compound (SMILES): O=C(Nc1cccc(B(O)O)c1)c1ccc(-c2ccc(F)cc2)s1
InChIKey: GGLZXVFSUICILW-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 341.17
Compound (SMILES): CC(C)(F)C(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1)C(C)(C)C
InChIKey: UMPSMZAHJNVCGS-XFDPCYLGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using Dacyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by FRET assay
Measurement: IC50 = 1268 nM (pChEMBL 5.900000095367432)
Descriptors: MW 613.76, ALogP 3.15, HBA 7, HBD 3, PSA 137.57, QED 0.37
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCNC(C)(C)C5)cc4)n[nH]c3n2)c1Cl.Cl
InChIKey: JJPRIOJLIKLSHO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 555.47, ALogP 5.39, HBA 7, HBD 3, PSA 104.4, QED 0.29
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4ccc(N(C)C)cc4O)CC3=O)ccc21
InChIKey: NZSFMJIPYITCEK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.47, ALogP 4, HBA 6, HBD 1, PSA 82.44, QED 0.73
Compound (SMILES): CCCCCCC(CCCC(O)CCCCCCCCCCCCCC(O)C(=O)O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](OC(C)=O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: MAOAAQNJFDDMQL-JLCZPCJSSA-N
Target: CD44 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P16070
Assay: Displacement of fluorescein conjugated HA from human CD44 expressed in HEK293 cells incubated for 1 hr by competitive binding assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 955.14, ALogP 2.26, HBA 19, HBD 9, PSA 307.12, QED 0.03
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(-c4ncns4)cc2)[C@@H]3C)n1
InChIKey: MZINRPLIZBMQMP-SNVBAGLBSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 5750.19 nM (pChEMBL 5.239999771118164)
Descriptors: MW 424.52, ALogP 2.84, HBA 10, HBD 0, PSA 102.58, QED 0.5
Compound (SMILES): CN1C(=O)C(F)=C[C@@H]2[C@H]1C[C@H]2S(=O)(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: KIIMCKBHHXOMQD-HMXCVIKNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 435.57, ALogP 2.29, HBA 4, HBD 1, PSA 69.72, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)Nc1ccccc1
InChIKey: NJBLUNMQEZGATC-DHZHZOJOSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of CHIKV nsP2 protease activity assessed as decrease in the fluorescence signal using peptide substrate measured for 20 mins by FRET analysis
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 302.17, ALogP 4.1, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(-c3ccc(O)cc3)s2)cc1
InChIKey: OPTGIZISGIMLIO-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 309.39, ALogP 4.68, HBA 3, HBD 2, PSA 49.33, QED 0.74
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@@H]1C[C@H]1c1ccccc1
InChIKey: IZTOXBAVGARGNF-DLBZAZTESA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 399.5, ALogP 3.69, HBA 5, HBD 2, PSA 88.16, QED 0.66
Compound (SMILES): Cc1cc(=O)c2c(O)cc(O)c([C@H]3CC[N+](C)([O-])C[C@H]3O)c2o1
InChIKey: SNNBQKIGAIBNCY-WDLMNCOISA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.33, ALogP 1.31, HBA 6, HBD 3, PSA 113.96, QED 0.54
Compound (SMILES): N#Cc1cn(C[C@H](O)CN2CCc3ccccc3C2)c2ccccc12
InChIKey: UHWVMUIVGDXJNF-LJQANCHMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 331.42, ALogP 2.93, HBA 4, HBD 1, PSA 52.19, QED 0.8
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1ccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)cc1
InChIKey: YIRSKNHRTHFWCO-KEBDBYFISA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS incubated for 5 mins by UV-spectrophotometry analysis
Measurement: IC50 = 33.72 nM (pChEMBL 7.46999979019165)
Descriptors: MW 413.42, ALogP 0.63, HBA 6, HBD 4, PSA 153.35, QED 0.34
Compound (SMILES): CCCCC1OC(=O)c2cc(-n3nc(-c4ccccc4O)cc3C)ccc21
InChIKey: KSGDNCVXQYKSOX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 4.96, HBA 5, HBD 1, PSA 64.35, QED 0.65
Compound (SMILES): O=C(OCc1c(-c2ccccc2)no[n+]1[O-])c1nc(CCl)n(-c2cccc(C(F)(F)F)c2)n1
InChIKey: CRMFBTQUPQALSY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 by fluorometric assay
Measurement: IC50 = 9510 nM (pChEMBL 5.019999980926514)
Descriptors: MW 479.8, ALogP 3.67, HBA 8, HBD 0, PSA 109.98, QED 0.24
Compound (SMILES): CN(c1ccc2oc(C(=O)O)cc2c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OBEDRUQZACZEKH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.79, ALogP 3.61, HBA 4, HBD 1, PSA 87.82, QED 0.76
Compound (SMILES): COc1cc(-c2cncc3c2COCc2cc(N4CCN(C)CC4)ccc2-3)cc(OC)c1OC
InChIKey: NIOZQSIYXGTSOO-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of N-terminal GST-his6 tagged human recombinant ALK2 (145 to 509 residues) expressed in Sf9 insect cells in presence of ATP by ADP-glo assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 461.56, ALogP 4.22, HBA 7, HBD 0, PSA 56.29, QED 0.56
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NC[C@H]3CCCN3C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: VVBZSWKOFKXGTD-ZILBVRBKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to CM5 chip-immobilized recombinant ROR-gamma LBD (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 552.89, ALogP 7.22, HBA 3, HBD 2, PSA 52.57, QED 0.36
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1ccc(-c2ccccc2F)s1
InChIKey: MTLSYKRMPCGTRM-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 313.35, ALogP 4.51, HBA 3, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): N#Cc1ccccc1C1NCCc2cc(O)c(O)cc21.O=C(O)C(F)(F)F
InChIKey: HKMDQCPLJFMBMO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full-length LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) cells using H3K4me2 peptide as substrate incubated for 0.5 hrs by Amplex Red assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 266.3, ALogP 2.2, HBA 4, HBD 3, PSA 76.28, QED 0.69
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H]3CN4CCC3CC4)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: BHVHZWMJKDRNNN-YSGFLHPESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to CM5 chip-immobilized recombinant ROR-gamma LBD (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 564.9, ALogP 7.22, HBA 3, HBD 2, PSA 52.57, QED 0.36
Compound (SMILES): O=C(Nc1cnccc1C(=O)NC1CCC(O)CC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: VDENCRPPNNLPFN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of wild type full length N-terminal his-tagged PIM1 (1 to 313 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 458.49, ALogP 3.77, HBA 6, HBD 3, PSA 104.21, QED 0.54
Compound (SMILES): CCNc1c[nH]nc1-c1nc2ccccc2[nH]1
InChIKey: MKCPONALAWYZEG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) preincubated for 20 mins followed by 33P-gamma-ATP measured after 120 mins by HotSpot assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 227.27, ALogP 2.38, HBA 3, HBD 3, PSA 69.39, QED 0.64
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccc(-c4ccc(Cl)cc4)cc3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc2o1
InChIKey: BFNYEPLHMFOTHT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 594.09, ALogP 8.51, HBA 4, HBD 1, PSA 87.82, QED 0.19
Compound (SMILES): C=CC(=O)Nc1cc2c(cc1-c1n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc13)CN(CCOC)C2
InChIKey: GSTIVWYPQZLSJC-MRXNPFEDSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 552.46, ALogP 6.16, HBA 6, HBD 2, PSA 92.37, QED 0.24
Compound (SMILES): O[C@H](CC1c2ccccc2-c2ccccc21)CN1CCN(C[C@H](O)C[C@@H]2c3ccc(Br)cc3-c3cc(Br)cc(Br)c32)CC1
InChIKey: NFKZAYGAZSLISU-DSRMTXSPSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania donovani
UniProt: P39050
Assay: Inhibition of Leishmania donovani Trypanothione reductase
Measurement: IC50 = 98440 nM (pChEMBL 4.010000228881836)
Descriptors: MW 767.4, ALogP 8.02, HBA 4, HBD 2, PSA 46.94, QED 0.19
Compound (SMILES): CN1C[C@@H](c2ccc(F)cc2)[C@@]2(CN(P(=O)(CO)CO)C/C(=C\c3ccccc3)C2=O)[C@@]12C(=O)Nc1ccc(Cl)cc12
InChIKey: AYRUFUQBDUYAJZ-HPIRHVCASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 = 42820 nM (pChEMBL 4.369999885559082)
Descriptors: MW 610.02, ALogP 4.49, HBA 6, HBD 3, PSA 110.18, QED 0.29
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)[C@H]3C[C@@]45C=C[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)cc2)cc1
InChIKey: JLJCZSVOPAAYBB-TZRPNGNJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 103.5 nM (pChEMBL 6.989999771118164)
Descriptors: MW 632.76, ALogP 5.84, HBA 7, HBD 1, PSA 86.33, QED 0.23