lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccncc4)c3)cs2)cc1
InChIKey: UUGNLYDIHGFQMG-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 429.51, ALogP 3.82, HBA 6, HBD 3, PSA 110, QED 0.4
Compound (SMILES): CC[C@@H](O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-VQIMIIECSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from recombinant human mu opioid receptor expressed in CHO-K1 cells at 0.3 to 3 uM incubated for 1 hr
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 297.44, ALogP 3.74, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4nc(F)ccc4F)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: FTNSMOKGFFLCIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells by ELISA
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 482.4, ALogP 4.1, HBA 7, HBD 0, PSA 86.03, QED 0.24
Compound (SMILES): CC(F)CNCCCCN.Cl.Cl
InChIKey: GQLJIPPKKPDBBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 148.22, ALogP 0.67, HBA 2, HBD 2, PSA 38.05, QED 0.54
Compound (SMILES): CCCCC(=O)N1CCC2(CC1)CCN(c1ccccc1-c1nnn[nH]1)C2
InChIKey: NHOOHHMUQBVSHS-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Displacement of FITC-labeled tracer from Lumi4 Tb-labeled BLT2 (unknown origin) expressed in CHO-K1 cells incubated for 1 hrs by Tag-lite displacement based HTRF assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 368.49, ALogP 2.88, HBA 5, HBD 1, PSA 78.01, QED 0.88
Compound (SMILES): O=C(CCCCCCNC(=O)c1cc2cc(-c3cn[nH]c3)ccc2s1)NO
InChIKey: DLDQAAKTOFWXGE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition for 30 mins and measured following trypsin addition for 30 mins by fluorescence based analysis
Measurement: IC50 = 6.26 nM (pChEMBL 8.199999809265137)
Descriptors: MW 386.48, ALogP 3.48, HBA 5, HBD 4, PSA 107.11, QED 0.26
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC(F)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: USFFSKHENBDSKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 407.38, ALogP 1.51, HBA 6, HBD 1, PSA 126.69, QED 0.42
Compound (SMILES): O=C(N[C@@H](CSCc1ccccn1)C(=O)O)c1ncccc1O
InChIKey: KMBXCWNZAPWGKZ-NSHDSACASA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of His6-tagged recombinant human KDM4A (1 to 359 residues) using H3K9me3/2-OG as substrate by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.37, ALogP 1.3, HBA 6, HBD 3, PSA 112.41, QED 0.7
Compound (SMILES): N#CCCN(Cc1ccncc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: CSBDCFBMYSMSMK-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of NanoLuc-fused LIMK2 (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 420.49, ALogP 3.44, HBA 5, HBD 1, PSA 103.16, QED 0.6
Compound (SMILES): CC(C)c1cccc(=O)c(OCc2ccccc2[N+](=O)[O-])c1
InChIKey: ZITGMEASRPIFLI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 299.33, ALogP 3.66, HBA 4, HBD 0, PSA 69.44, QED 0.62
Compound (SMILES): CN(CC(F)CCl)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: IMWMHDNSNSRBIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 310.73, ALogP 1.79, HBA 4, HBD 0, PSA 80.52, QED 0.46
Compound (SMILES): CC(F)CN(CCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: ZOKXGWLFPXEOFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 449.46, ALogP 2.63, HBA 6, HBD 0, PSA 117.9, QED 0.33
Compound (SMILES): Nc1c(-c2ccc(F)c3[nH]ncc23)c2ncc(Cl)cc2[nH]c1=O
InChIKey: MKTDTVNSMKCRFX-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to NanoLuc-fused WEE1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.72, ALogP 2.84, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCc3ccc(F)cc3F)c2)s1
InChIKey: MOUQYNRIEHVZNQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 523.63, ALogP 5.4, HBA 6, HBD 2, PSA 97.39, QED 0.33
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ncc(NS(=O)(=O)c4ccccc4)cn3)cc2)c[nH]1
InChIKey: GXRJVYGQDVQTHK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA (unknown origin)
Measurement: IC50 = 74100 nM (pChEMBL 4.130000114440918)
Descriptors: MW 463.52, ALogP 2.11, HBA 7, HBD 4, PSA 155.75, QED 0.31
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)c(Cl)c1)C(=O)Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: WBOWXQLPLJITSQ-SANMLTNESA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of His-tagged SHP2 (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.05, ALogP 5.06, HBA 6, HBD 4, PSA 150.9, QED 0.16
Compound (SMILES): COC(=O)[C@H]1C[C@@H](Oc2c(O)ccc3cc(-c4ccc(OC(F)F)c(OCC5CC5)c4)oc23)CN1
InChIKey: SXBNIHHUQAPOCJ-IAGOWNOFSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (580 to 919 residues) (unknown origin) extracted from Escherichia coli BL21 cells using 3H-cAMP/3H-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition by liquid scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.47, ALogP 4.48, HBA 8, HBD 2, PSA 99.39, QED 0.42
Compound (SMILES): CC(C(=O)Nc1ccc(F)cc1)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: PMLGZURHPIAHIZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in dog MDCK-II-BCRP cells assessed as increase in pheophorbide A fluorescence intensity using pheophorbide as tracer preincubated for 30 mins followed by pheophorbide addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 402.43, ALogP 4.63, HBA 4, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: MUUKZGHKNDQVRC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha (unknown origin) transfected in green monkey CV-1 cells co-transfected with NHR responsive luciferase reporter incubated for 18 hrs by luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.35, ALogP 7.47, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): Cc1cnc(-c2ccnc(C(C)(C)O)n2)c(F)c1-n1c(C)cc(O[C@@H](C)c2ncc(F)cc2F)c(C)c1=O
InChIKey: AESOSTSZSWVMQY-INIZCTEOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate in presence of NADP by LC-MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 525.53, ALogP 4.79, HBA 8, HBD 1, PSA 103.02, QED 0.39
Compound (SMILES): CCCNC(=O)c1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIKey: MIXKURGYHPUCQG-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 incubated for 1 hr in presence of NADPH by UV-vis spectrophotometer analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 445.51, ALogP 3.7, HBA 9, HBD 1, PSA 111.62, QED 0.38
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccccc3C(F)(F)F)SC2=S)cc1
InChIKey: AYWMAOBDHZWFAG-GDNBJRDFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 5.12, HBA 4, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](CN2CCOCC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc([C@H]3CC[C@H](CN4CCC(c5ccc6c(c5)-n5c(nc(=O)c7c(Cl)cccc75)C65CCCCC5)CC4)CC3)nn2)C(C)(C)C)cc1
InChIKey: BVUYRGJLEBFFDR-ORLXDOOTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1095.86
Compound (SMILES): O=c1cccccc1OCc1ccccc1[N+](=O)[O-]
InChIKey: GUHSTALJCPCBCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 257.25, ALogP 2.53, HBA 4, HBD 0, PSA 69.44, QED 0.62
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(Cc4ccccc4)CC3)nc2cc1OCCCN1CCCCC1
InChIKey: MBIZZDYZILKRDE-UHFFFAOYSA-N
Target: PHD finger protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43189
Assay: Antagonist activity at PHF1 chromodomain (unknown origin) using UNC6957 as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 629.89, ALogP 5.89, HBA 9, HBD 1, PSA 69.23, QED 0.25
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)c(Cl)c1)C(=O)NC1CCCCC1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: JEHSWMKPHPDWMO-RVMZIBIISA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Binding affinity to laforin (unknown origin) assessed as dissociation constant by MST analysis
Measurement: Kd = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 586.07, ALogP 4.24, HBA 6, HBD 4, PSA 150.9, QED 0.23
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1ccc2c(c1)OCO2.O=C(O)C(=O)O
InChIKey: VIJOPDRBSHJAAZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by whole-cell patch clamp method
Measurement: IC50 = 370.6 nM (pChEMBL 6.429999828338623)
Descriptors: MW 343.38, ALogP 3.22, HBA 6, HBD 0, PSA 49.39, QED 0.8
Compound (SMILES): O=c1[nH]ccc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(C4CCOCC4)c(CN4CC[C@H](F)C4)n3)c12
InChIKey: FHMXXBCVBMXMSE-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of N-terminal GST-tagged recombinant human MAP4K4 (1 to 328 residues) expressed in Sf21 insect cells preincubated for 10 min followed by fluorescein PKC and ATP addition and measured after 90 min by Envision2104 Multilabel Reader analysis
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 556.62, ALogP 5.56, HBA 7, HBD 2, PSA 87.55, QED 0.28
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4nc(F)ccc4F)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: FTNSMOKGFFLCIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFRD770-N771InsSVD/T790M mutant (unknown origin) expressed in human NCI-H2073 cells by HTRF assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 482.4, ALogP 4.1, HBA 7, HBD 0, PSA 86.03, QED 0.24
Compound (SMILES): CCCCC(=O)N1CCC2(CC1)CCN(c1ccccc1-c1nnn[nH]1)C2
InChIKey: NHOOHHMUQBVSHS-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Displacement of FITC-labeled tracer from Lumi4 Tb-labeled BLT2 (unknown origin) expressed in CHO-K1 cells incubated for 1 hrs by Tag-lite displacement based HTRF assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 368.49, ALogP 2.88, HBA 5, HBD 1, PSA 78.01, QED 0.88
Compound (SMILES): O=C(CCCCCCNC(=O)c1cc2cc(-c3cn[nH]c3)ccc2s1)NO
InChIKey: DLDQAAKTOFWXGE-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition for 30 mins and measured following trypsin addition for 30 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.48, ALogP 3.48, HBA 5, HBD 4, PSA 107.11, QED 0.26
Compound (SMILES): O=C(N[C@@H](CSCc1ccccn1)C(=O)O)c1ncccc1O
InChIKey: KMBXCWNZAPWGKZ-NSHDSACASA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal His6-thioredoxin-tagged full-length recombinant human JMJD5 (1 to 416 residues) extracted from Escherichia coli BL21(DE3) using RSP6/2-OG as substrate by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.37, ALogP 1.3, HBA 6, HBD 3, PSA 112.41, QED 0.7
Compound (SMILES): N#CCCN(Cc1ccncc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: CSBDCFBMYSMSMK-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of NanoLuc-fused LIMK1 (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 420.49, ALogP 3.44, HBA 5, HBD 1, PSA 103.16, QED 0.6
Compound (SMILES): CC(C)c1cccc(=O)c(OCc2ccccc2[N+](=O)[O-])c1
InChIKey: ZITGMEASRPIFLI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 299.33, ALogP 3.66, HBA 4, HBD 0, PSA 69.44, QED 0.62
Compound (SMILES): Nc1c(-c2ccc(F)c3[nH]ncc23)c2ncc(Cl)cc2[nH]c1=O
InChIKey: MKTDTVNSMKCRFX-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) transfected in human HCC1569 cells assessed as reduction in CDK1 phosphorylation at Thr14 incubated for 2hrs by AlphaLISA analysis
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 329.72, ALogP 2.84, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ncc(NS(=O)(=O)c4ccccc4)cn3)cc2)c[nH]1
InChIKey: GXRJVYGQDVQTHK-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.52, ALogP 2.11, HBA 7, HBD 4, PSA 155.75, QED 0.31
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)c(Cl)c1)C(=O)Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: WBOWXQLPLJITSQ-SANMLTNESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of His-tagged PTP1B (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.05, ALogP 5.06, HBA 6, HBD 4, PSA 150.9, QED 0.16
Compound (SMILES): COC(=O)[C@H]1C[C@@H](Oc2c(O)ccc3cc(-c4ccc(OC(F)F)c(OCC5CC5)c4)oc23)CN1
InChIKey: SXBNIHHUQAPOCJ-IAGOWNOFSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (679 to 1087 residues) (unknown origin) extracted from Escherichia coli BL21 cells using 3H-cAMP/3H-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition by liquid scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.47, ALogP 4.48, HBA 8, HBD 2, PSA 99.39, QED 0.42
Compound (SMILES): CC(C(=O)Nc1ccc(F)cc1)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: PMLGZURHPIAHIZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in dog MDCK-II-BCRP cells assessed as increase in Hoechst 33342 fluorescence intensity using Hoechst 33342 as tracer preincubated for 30 mins followed by Hoechst 33342 addition and measured after 120 mins by fluorescence based analysis
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 402.43, ALogP 4.63, HBA 4, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: MUUKZGHKNDQVRC-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Agonist activity at RARalpha (unknown origin) transfected in green monkey CV-1 cells co-transfected with NHR responsive luciferase reporter incubated for 18 hrs by luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.35, ALogP 7.47, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): Cc1cnc(-c2ccnc(C(C)(C)O)n2)c(F)c1-n1c(C)cc(O[C@@H](C)c2ncc(F)cc2F)c(C)c1=O
InChIKey: AESOSTSZSWVMQY-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.53, ALogP 4.79, HBA 8, HBD 1, PSA 103.02, QED 0.39
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](CN2CCOCC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc([C@H]3CC[C@H](CN4CCC(c5ccc6c(c5)-n5c(nc(=O)c7c(Cl)cccc75)C65CCCCC5)CC4)CC3)nn2)C(C)(C)C)cc1
InChIKey: BVUYRGJLEBFFDR-ORLXDOOTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1095.86
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(Cc4ccccc4)CC3)nc2cc1OCCCN1CCCCC1
InChIKey: MBIZZDYZILKRDE-UHFFFAOYSA-N
Target: PHD finger protein 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5T6S3
Assay: Antagonist activity at PHF19 tudor domain (unknown origin) using UNC6957 as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 629.89, ALogP 5.89, HBA 9, HBD 1, PSA 69.23, QED 0.25
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)c(Cl)c1)C(=O)NC1CCCCC1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: JEHSWMKPHPDWMO-RVMZIBIISA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of His-tagged SHP1 (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.07, ALogP 4.24, HBA 6, HBD 4, PSA 150.9, QED 0.23
Compound (SMILES): O=c1[nH]ccc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(C4CCOCC4)c(CN4CC[C@H](F)C4)n3)c12
InChIKey: FHMXXBCVBMXMSE-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Inhibition of GST-tagged recombinant human full length MAP4K5 expressed in insect cells preincubated for 10 min followed by fluorescein PKC and ATP addition and measured after 90 min by Envision2104 Multilabel Reader analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 556.62, ALogP 5.56, HBA 7, HBD 2, PSA 87.55, QED 0.28
Compound (SMILES): O=C(CCCCCCNC(=O)c1cc2cc(-c3cn[nH]c3)ccc2s1)NO
InChIKey: DLDQAAKTOFWXGE-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition for 30 mins and measured following trypsin addition for 30 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.48, ALogP 3.48, HBA 5, HBD 4, PSA 107.11, QED 0.26
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ncc(NS(=O)(=O)c4ccccc4)cn3)cc2)c[nH]1
InChIKey: GXRJVYGQDVQTHK-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor VIIa (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.52, ALogP 2.11, HBA 7, HBD 4, PSA 155.75, QED 0.31
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)c(Cl)c1)C(=O)Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: WBOWXQLPLJITSQ-SANMLTNESA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of His-tagged LYP (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.05, ALogP 5.06, HBA 6, HBD 4, PSA 150.9, QED 0.16
Compound (SMILES): COC(=O)[C@H]1C[C@@H](Oc2c(O)ccc3cc(-c4ccc(OC(F)F)c(OCC5CC5)c4)oc23)CN1
InChIKey: SXBNIHHUQAPOCJ-IAGOWNOFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 (535 to 860 residues) (unknown origin) extracted from Escherichia coli BL21 cells using 3H-cAMP/3H-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition by liquid scintillation counter
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 489.47, ALogP 4.48, HBA 8, HBD 2, PSA 99.39, QED 0.42
Compound (SMILES): CC(C(=O)Nc1ccc(F)cc1)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: PMLGZURHPIAHIZ-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P46721
Assay: Inhibition of OATP1A2 (unknown origin) transfected in human A-431 cells assessed as inhibition of SR101 uptake preincubated for 5 mins followed by SR101 addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 402.43, ALogP 4.63, HBA 4, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: MUUKZGHKNDQVRC-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at RARgamma (unknown origin) transfected in green monkey CV-1 cells co-transfected with NHR responsive luciferase reporter incubated for 18 hrs by luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.35, ALogP 7.47, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](CN2CCOCC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc([C@H]3CC[C@H](CN4CCC(c5ccc6c(c5)-n5c(nc(=O)c7c(Cl)cccc75)C65CCCCC5)CC4)CC3)nn2)C(C)(C)C)cc1
InChIKey: BVUYRGJLEBFFDR-ORLXDOOTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1095.86
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(Cc4ccccc4)CC3)nc2cc1OCCCN1CCCCC1
InChIKey: MBIZZDYZILKRDE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETDB1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15047
Assay: Antagonist activity at SETDB1 tudor domain (unknown origin) using H3K9Me2K14-Ac-biotin as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 629.89, ALogP 5.89, HBA 9, HBD 1, PSA 69.23, QED 0.25
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)c(Cl)c1)C(=O)NC1CCCCC1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: JEHSWMKPHPDWMO-RVMZIBIISA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of His-tagged SHP2 (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 586.07, ALogP 4.24, HBA 6, HBD 4, PSA 150.9, QED 0.23
Compound (SMILES): O=c1[nH]ccc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(C4CCOCC4)c(CN4CC[C@H](F)C4)n3)c12
InChIKey: FHMXXBCVBMXMSE-NRFANRHFSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: Inhibition of N-terminal GST-tagged recombinant human MAP4K6 (7 to 139 residues) expressed in Sf21 insect cells preincubated for 10 min followed by fluorescein PKC and ATP addition and measured after 90 min by Envision2104 Multilabel Reader analysis
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 556.62, ALogP 5.56, HBA 7, HBD 2, PSA 87.55, QED 0.28
Compound (SMILES): O=C(CCCCCCNC(=O)c1cc2cc(-c3cn[nH]c3)ccc2s1)NO
InChIKey: DLDQAAKTOFWXGE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition for 30 mins and measured following trypsin addition for 30 mins by fluorescence based analysis
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 386.48, ALogP 3.48, HBA 5, HBD 4, PSA 107.11, QED 0.26
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ncc(NS(=O)(=O)c4ccccc4)cn3)cc2)c[nH]1
InChIKey: GXRJVYGQDVQTHK-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of factor IXa (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.52, ALogP 2.11, HBA 7, HBD 4, PSA 155.75, QED 0.31
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)c(Cl)c1)C(=O)Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: WBOWXQLPLJITSQ-SANMLTNESA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of His-tagged HePTP (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.05, ALogP 5.06, HBA 6, HBD 4, PSA 150.9, QED 0.16
Compound (SMILES): COC(=O)[C@H]1C[C@@H](Oc2c(O)ccc3cc(-c4ccc(OC(F)F)c(OCC5CC5)c4)oc23)CN1
InChIKey: SXBNIHHUQAPOCJ-IAGOWNOFSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A1 (130 to 482 residues) (unknown origin) extracted from Escherichia coli BL21 cells using 3H-cAMP/3H-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition by liquid scintillation counter
Measurement: IC50 = 5913 nM (pChEMBL 5.230000019073486)
Descriptors: MW 489.47, ALogP 4.48, HBA 8, HBD 2, PSA 99.39, QED 0.42
Compound (SMILES): CC(C(=O)Nc1ccc(F)cc1)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: PMLGZURHPIAHIZ-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) transfected in human A-431 cells assessed as inhibition of DHPDS uptake preincubated for 5 mins followed by DHPDS addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 402.43, ALogP 4.63, HBA 4, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: MUUKZGHKNDQVRC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha (unknown origin) transfected in green monkey CV-1 cells co-transfected with NHR responsive luciferase reporter incubated for 18 hrs by luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.35, ALogP 7.47, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](CN2CCOCC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc([C@H]3CC[C@H](CN4CCC(c5ccc6c(c5)-n5c(nc(=O)c7c(Cl)cccc75)C65CCCCC5)CC4)CC3)nn2)C(C)(C)C)cc1
InChIKey: BVUYRGJLEBFFDR-ORLXDOOTSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1095.86
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)c(Cl)c1)C(=O)NC1CCCCC1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: JEHSWMKPHPDWMO-RVMZIBIISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of His-tagged PTP1B (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.07, ALogP 4.24, HBA 6, HBD 4, PSA 150.9, QED 0.23
Compound (SMILES): O=c1[nH]ccc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(C4CCOCC4)c(CN4CC[C@H](F)C4)n3)c12
InChIKey: FHMXXBCVBMXMSE-NRFANRHFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 556.62, ALogP 5.56, HBA 7, HBD 2, PSA 87.55, QED 0.28
Compound (SMILES): O=C(CCCCCCNC(=O)c1cc2cc(-c3cn[nH]c3)ccc2s1)NO
InChIKey: DLDQAAKTOFWXGE-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition for 30 mins and measured following trypsin addition for 30 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.48, ALogP 3.48, HBA 5, HBD 4, PSA 107.11, QED 0.26
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ncc(NS(=O)(=O)c4ccccc4)cn3)cc2)c[nH]1
InChIKey: GXRJVYGQDVQTHK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor Xa (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.52, ALogP 2.11, HBA 7, HBD 4, PSA 155.75, QED 0.31
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)c(Cl)c1)C(=O)Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: WBOWXQLPLJITSQ-SANMLTNESA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of His-tagged STEP (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.05, ALogP 5.06, HBA 6, HBD 4, PSA 150.9, QED 0.16
Compound (SMILES): COC(=O)[C@H]1C[C@@H](Oc2c(O)ccc3cc(-c4ccc(OC(F)F)c(OCC5CC5)c4)oc23)CN1
InChIKey: SXBNIHHUQAPOCJ-IAGOWNOFSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A1 (480 to 828 residues) (unknown origin) extracted from Escherichia coli BL21 cells using 3H-cAMP/3H-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition by liquid scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.47, ALogP 4.48, HBA 8, HBD 2, PSA 99.39, QED 0.42
Compound (SMILES): CC(C(=O)Nc1ccc(F)cc1)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: PMLGZURHPIAHIZ-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of OATP1B3 (unknown origin) transfected in human A-431 cells assessed as inhibition of DHPDS uptake preincubated for 5 mins followed by DHPDS addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 402.43, ALogP 4.63, HBA 4, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: MUUKZGHKNDQVRC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (unknown origin) transfected in green monkey CV-1 cells co-transfected with NHR responsive luciferase reporter incubated for 18 hrs by luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.35, ALogP 7.47, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)c(Cl)c1)C(=O)NC1CCCCC1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: JEHSWMKPHPDWMO-RVMZIBIISA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of His-tagged LYP (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.07, ALogP 4.24, HBA 6, HBD 4, PSA 150.9, QED 0.23
Compound (SMILES): O=c1[nH]ccc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(C4CCOCC4)c(CN4CC[C@H](F)C4)n3)c12
InChIKey: FHMXXBCVBMXMSE-NRFANRHFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 9420 nM (pChEMBL 5.03000020980835)
Descriptors: MW 556.62, ALogP 5.56, HBA 7, HBD 2, PSA 87.55, QED 0.28
Compound (SMILES): O=C(CCCCCCNC(=O)c1cc2cc(-c3cn[nH]c3)ccc2s1)NO
InChIKey: DLDQAAKTOFWXGE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition for 30 mins and measured following trypsin addition for 30 mins by fluorescence based analysis
Measurement: IC50 = 7.69 nM (pChEMBL 8.109999656677246)
Descriptors: MW 386.48, ALogP 3.48, HBA 5, HBD 4, PSA 107.11, QED 0.26
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ncc(NS(=O)(=O)c4ccccc4)cn3)cc2)c[nH]1
InChIKey: GXRJVYGQDVQTHK-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor XIa (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.52, ALogP 2.11, HBA 7, HBD 4, PSA 155.75, QED 0.31
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)c(Cl)c1)C(=O)Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: WBOWXQLPLJITSQ-SANMLTNESA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of His-tagged TC-PTP (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.05, ALogP 5.06, HBA 6, HBD 4, PSA 150.9, QED 0.16
Compound (SMILES): COC(=O)[C@H]1C[C@@H](Oc2c(O)ccc3cc(-c4ccc(OC(F)F)c(OCC5CC5)c4)oc23)CN1
InChIKey: SXBNIHHUQAPOCJ-IAGOWNOFSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 (181 to 506 residues) (unknown origin) extracted from Escherichia coli BL21 cells using 3H-cAMP/3H-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition by liquid scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.47, ALogP 4.48, HBA 8, HBD 2, PSA 99.39, QED 0.42
Compound (SMILES): CC(C(=O)Nc1ccc(F)cc1)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: PMLGZURHPIAHIZ-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2B1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94956
Assay: Inhibition of OATP2B1 (unknown origin) transfected in human A-431 cells assessed as inhibition of pyranine uptake preincubated for 5 mins followed by pyranine addition and measured after 15 mins by fluorescence based analysis
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 402.43, ALogP 4.63, HBA 4, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: MUUKZGHKNDQVRC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor (unknown origin) transfected in green monkey CV-1 cells co-transfected with NHR responsive luciferase reporter incubated for 18 hrs by luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.35, ALogP 7.47, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)c(Cl)c1)C(=O)NC1CCCCC1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: JEHSWMKPHPDWMO-RVMZIBIISA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of His-tagged HePTP (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.07, ALogP 4.24, HBA 6, HBD 4, PSA 150.9, QED 0.23
Compound (SMILES): O=c1[nH]ccc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(C4CCOCC4)c(CN4CC[C@H](F)C4)n3)c12
InChIKey: FHMXXBCVBMXMSE-NRFANRHFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 556.62, ALogP 5.56, HBA 7, HBD 2, PSA 87.55, QED 0.28
Compound (SMILES): O=C(CCCCCCNC(=O)c1cc2cc(-c3cn[nH]c3)ccc2s1)NO
InChIKey: DLDQAAKTOFWXGE-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition for 30 mins and measured following trypsin addition for 30 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.48, ALogP 3.48, HBA 5, HBD 4, PSA 107.11, QED 0.26
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ncc(NS(=O)(=O)c4ccccc4)cn3)cc2)c[nH]1
InChIKey: GXRJVYGQDVQTHK-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1s (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.52, ALogP 2.11, HBA 7, HBD 4, PSA 155.75, QED 0.31
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)c(Cl)c1)C(=O)Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: WBOWXQLPLJITSQ-SANMLTNESA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of His-tagged PTP-alpha (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.05, ALogP 5.06, HBA 6, HBD 4, PSA 150.9, QED 0.16
Compound (SMILES): COC(=O)[C@H]1C[C@@H](Oc2c(O)ccc3cc(-c4ccc(OC(F)F)c(OCC5CC5)c4)oc23)CN1
InChIKey: SXBNIHHUQAPOCJ-IAGOWNOFSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A2 (449 to 770 residues) (unknown origin) extracted from Escherichia coli BL21 cells using 3H-cAMP/3H-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition by liquid scintillation counter
Measurement: IC50 = 1953 nM (pChEMBL 5.710000038146973)
Descriptors: MW 489.47, ALogP 4.48, HBA 8, HBD 2, PSA 99.39, QED 0.42
Compound (SMILES): CC(C(=O)Nc1ccc(F)cc1)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: PMLGZURHPIAHIZ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of OCT2 (unknown origin) expressed in HEK293 cells assessed as inhibition of ASP+ uptake incubated for 5 mins by fluorescence based analysis
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 402.43, ALogP 4.63, HBA 4, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: MUUKZGHKNDQVRC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor (unknown origin) transfected in green monkey CV-1 cells co-transfected with NHR responsive luciferase reporter incubated for 18 hrs by luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.35, ALogP 7.47, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)c(Cl)c1)C(=O)NC1CCCCC1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: JEHSWMKPHPDWMO-RVMZIBIISA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of His-tagged STEP (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.07, ALogP 4.24, HBA 6, HBD 4, PSA 150.9, QED 0.23
Compound (SMILES): O=c1[nH]ccc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(C4CCOCC4)c(CN4CC[C@H](F)C4)n3)c12
InChIKey: FHMXXBCVBMXMSE-NRFANRHFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 556.62, ALogP 5.56, HBA 7, HBD 2, PSA 87.55, QED 0.28
Compound (SMILES): O=C(CCCCCCNC(=O)c1cc2cc(-c3cn[nH]c3)ccc2s1)NO
InChIKey: DLDQAAKTOFWXGE-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using Ac-Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition for 30 mins and measured following trypsin addition for 30 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.48, ALogP 3.48, HBA 5, HBD 4, PSA 107.11, QED 0.26
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ncc(NS(=O)(=O)c4ccccc4)cn3)cc2)c[nH]1
InChIKey: GXRJVYGQDVQTHK-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.52, ALogP 2.11, HBA 7, HBD 4, PSA 155.75, QED 0.31
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)c(Cl)c1)C(=O)Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: WBOWXQLPLJITSQ-SANMLTNESA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of His-tagged PTP-beta (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.05, ALogP 5.06, HBA 6, HBD 4, PSA 150.9, QED 0.16
Compound (SMILES): CC(C(=O)Nc1ccc(F)cc1)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: PMLGZURHPIAHIZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of ABCB1-mediated multidrug resistance in human A2780 ADR cells assessed as increase in doxorubicin-mediated cytotoxicity incubated for 72 hrs in presence of doxorubicin by MTT assay
Measurement: EC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 402.43, ALogP 4.63, HBA 4, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: MUUKZGHKNDQVRC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Agonist activity at mineralocorticoid receptor (unknown origin) transfected in green monkey CV-1 cells co-transfected with NHR responsive luciferase reporter incubated for 18 hrs by luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.35, ALogP 7.47, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)c(Cl)c1)C(=O)NC1CCCCC1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: JEHSWMKPHPDWMO-RVMZIBIISA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of His-tagged TC-PTP (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.07, ALogP 4.24, HBA 6, HBD 4, PSA 150.9, QED 0.23
Compound (SMILES): O=c1[nH]ccc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(C4CCOCC4)c(CN4CC[C@H](F)C4)n3)c12
InChIKey: FHMXXBCVBMXMSE-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 556.62, ALogP 5.56, HBA 7, HBD 2, PSA 87.55, QED 0.28
Compound (SMILES): O=C(CCCCCCNC(=O)c1cc2cc(-c3cn[nH]c3)ccc2s1)NO
InChIKey: DLDQAAKTOFWXGE-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition for 30 mins and measured following trypsin addition for 30 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.48, ALogP 3.48, HBA 5, HBD 4, PSA 107.11, QED 0.26
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ncc(NS(=O)(=O)c4ccccc4)cn3)cc2)c[nH]1
InChIKey: GXRJVYGQDVQTHK-UHFFFAOYSA-N
Target: Granzyme A (SINGLE PROTEIN), Homo sapiens
UniProt: P12544
Assay: Inhibition of granzyme A (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.52, ALogP 2.11, HBA 7, HBD 4, PSA 155.75, QED 0.31
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)c(Cl)c1)C(=O)Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: WBOWXQLPLJITSQ-SANMLTNESA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of His-tagged LAR (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.05, ALogP 5.06, HBA 6, HBD 4, PSA 150.9, QED 0.16
Compound (SMILES): CC(C(=O)Nc1ccc(F)cc1)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: PMLGZURHPIAHIZ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Reversal of ABCC1-mediated multidrug resistance in human NCI-H69AR cells assessed as increase in doxorubicin-mediated cytotoxicity incubated for 72 hrs in presence of doxorubicin by MTT assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 402.43, ALogP 4.63, HBA 4, HBD 2, PSA 76.02, QED 0.51