lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2cccc(-n3nccn3)c2)c1
InChIKey: KYRKCIQITPJUGV-NRFANRHFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells preincubated for 120 mins followed by orexin-A addition by FLIPR assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 443.58, ALogP 4.85, HBA 6, HBD 0, PSA 63.91, QED 0.44
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)Nc2ccc(C(=O)NO)cc2)cc1
InChIKey: BRIROWJQDBMDJG-YBEGLDIGSA-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 measured after 30 mins by fluorescence based assay
Measurement: IC50 = 810.27 nM (pChEMBL 6.090000152587891)
Descriptors: MW 394.39, ALogP 0.99, HBA 5, HBD 4, PSA 127.84, QED 0.35
Compound (SMILES): CN(CCN)Cc1ccccc1OCc1cccc(-c2nccs2)c1.Cl.Cl
InChIKey: PZGKIUHPHDYRMC-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 353.49, ALogP 3.78, HBA 5, HBD 1, PSA 51.38, QED 0.67
Compound (SMILES): CCN1C(=O)CCc2cc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)ccc21
InChIKey: HKJYBORYCBGRLN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 434.5, ALogP 4.23, HBA 6, HBD 0, PSA 76.28, QED 0.42
Compound (SMILES): c1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccncc2c1
InChIKey: KSRPGIYEJZLMKH-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): N#Cc1cccc(CN2CCc3[nH]c(NCc4ccc(F)cc4)nc(=O)c3C2)c1
InChIKey: BQHRFHUEHRHTBI-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 389.43, ALogP 2.95, HBA 5, HBD 2, PSA 84.81, QED 0.7
Compound (SMILES): CN(Cc1cccc2cn[nH]c12)C(=O)c1ccc(-c2cccc(F)c2)c(OCCO)c1
InChIKey: UOVCAKXTQSHUCD-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 activation in PMA-differentiated LPS-stimulated human THP-1 cells assessed as reduction in IL-1beta release preincubated for 30 mins followed by nigericin addition and measured after 60 mins by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.46, ALogP 4.01, HBA 4, HBD 2, PSA 78.45, QED 0.47
Compound (SMILES): COc1ccc(Nc2cccc(-c3cnc4cc(-c5cnn(C)c5)ccn34)n2)cc1OC
InChIKey: XMRWEMNKOOMBHT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by bioluminescent ADP-Glo assay
Measurement: IC50 = 6.63 nM (pChEMBL 8.180000305175781)
Descriptors: MW 426.48, ALogP 4.56, HBA 8, HBD 1, PSA 78.5, QED 0.43
Compound (SMILES): CN1CCc2c(c3cc(F)ccc3n2CCNC23CC4CC(C)(CC(C)(C4)C2)C3)C1.Cl.Cl
InChIKey: AQNWHIUBXMWSBQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) incubated for 10 mins by Ellman's method
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.59, ALogP 5.11, HBA 3, HBD 1, PSA 20.2, QED 0.76
Compound (SMILES): COC[C@H](Cc1ccc(C)cc1)n1c(=N)n(C(CF)c2ccc(C)cc2)c2ccccc21
InChIKey: YNORGJYOEDZPDE-ZZHFZYNASA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 431.56, ALogP 5.53, HBA 4, HBD 1, PSA 42.94, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: MPYGCLRTPKCBJX-FSEITFBQSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Binding affinity to recombinant human TMPRSS6 using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 831.04, ALogP 5.35, HBA 10, HBD 6, PSA 201.28, QED 0.02
Compound (SMILES): COC(=O)[C@@H](N)Cc1ccc(OCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: WOUOSQWKDPDPTC-VWLOTQADSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 475.63, ALogP 5.21, HBA 6, HBD 2, PSA 86.47, QED 0.28
Compound (SMILES): Cc1cccc(C)c1NC(=S)NNC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIKey: PDMKPTSAPVEKNY-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 10460 nM (pChEMBL 4.980000019073486)
Descriptors: MW 465.58, ALogP 5.63, HBA 3, HBD 4, PSA 81.84, QED 0.21
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CCC(=O)N2C
InChIKey: VKTXFLFYHWBKAU-SCOHQHNHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human Histamine H3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation analyzer
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 424.63, ALogP 5.01, HBA 3, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): Cc1c(COc2ccc(CNC3COC3)cc2Cl)cccc1-c1cccc2c(Nc3ccc(CNC4COC4)cc3Cl)nsc12
InChIKey: BQZAUSDEJKQIBF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 270.5 nM (pChEMBL 6.570000171661377)
Descriptors: MW 661.66, ALogP 7.88, HBA 8, HBD 3, PSA 76.67, QED 0.13
Compound (SMILES): COc1ccc([C@H]2C(=O)N(C3CCN(C(=O)n4cncn4)CC3)[C@@H]2c2cccnc2)cc1
InChIKey: YHLITWGYWGXJAK-NHCUHLMSSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL (1 to 303 residues) expressed in human COS7 cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition by scintillation counting analysis
Measurement: IC50 = 9320 nM (pChEMBL 5.03000020980835)
Descriptors: MW 432.48, ALogP 2.48, HBA 7, HBD 0, PSA 93.45, QED 0.59
Compound (SMILES): CCCN(CCC)c1c(Cc2ccccc2)c(C)nc2ncnn12
InChIKey: GQUHRRHWUDHXPV-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.44, ALogP 3.65, HBA 5, HBD 0, PSA 46.32, QED 0.67
Compound (SMILES): Nc1ccc(O)c(/N=N/c2ncc(-n3cc4c(=O)ncnc-4[nH]3)[nH]2)c1
InChIKey: VNHLEKUVJKRAMW-QZQOTICOSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 337.3, ALogP 1.49, HBA 9, HBD 4, PSA 163.22, QED 0.25
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1ccc(Br)cc1)C(=O)NCCc1cccc(Br)c1
InChIKey: DHLAOYRAKSKHDI-QGOAFFKASA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 540.28, ALogP 4.28, HBA 4, HBD 1, PSA 87.03, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)C(C)(C)Cc1ccccc1)C(=O)N[C@H](B(O)O)C(C)C
InChIKey: ICJFUPYBDAMTKA-GSDHBNRESA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of HTRA1 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 571.96
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)Oc3ccc([N+](=O)[O-])cc3)c2c1
InChIKey: UKENSVOZSPDNJS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.35, ALogP 3.42, HBA 5, HBD 2, PSA 106.49, QED 0.52
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC)n[nH]1
InChIKey: FQXAREHFTBKQRM-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 245.28, ALogP 1.83, HBA 3, HBD 2, PSA 67.01, QED 0.86
Compound (SMILES): O=C1NCCc2ccc(cc2)Nc2nc(c3ccccc3n2)Nc2cc1[nH]n2
InChIKey: SHTJRWVZYZGWEG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Binding affinity to N-terminal full length human MST1 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 28630 nM (pChEMBL 4.539999961853027)
Descriptors: MW 371.4, ALogP 3.13, HBA 6, HBD 4, PSA 107.62, QED 0.38
Compound (SMILES): CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)ccnc3cn2)CC1
InChIKey: BOTSWRIBHONRLE-CQSZACIVSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 442.49, ALogP 5.61, HBA 4, HBD 1, PSA 58.12, QED 0.56
Compound (SMILES): O=C(O)c1cnn(-c2ncc(OCc3cccc(OC(F)F)c3)cn2)c1
InChIKey: FMAATQHHEIMQKW-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 362.29, ALogP 2.54, HBA 7, HBD 1, PSA 99.36, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCCn2cc(nn2)CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)c2cc(S(=O)(=O)F)ccc2OC)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FLUHKDBNPZOUKS-ZLXVWOQKSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of biotinylated BH3 peptide from N-terminal His6-tagged human Mcl-1 ligand binding domain (172 to 323 residues) expressed in Escherichia coli BL21(DE3) gold pLysS cells preincubated with protein for 2 hrs followed by incubation with BH3 peptide for 2 hrs by DELFIA assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1809.06
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1ccc(Br)cc1)C(=O)NCCc1cccc(F)c1
InChIKey: RUDLEPKYKFCFLU-QGOAFFKASA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 479.37, ALogP 3.66, HBA 4, HBD 1, PSA 87.03, QED 0.56
Compound (SMILES): O=C(CCC(=O)N1CCNCC1)C(c1ccc(Cl)cc1)C(C(=O)c1ccc(Cl)cc1)c1ccc(F)cc1Cl
InChIKey: IWVXRMNLZOPZCL-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) assessed as dissociation constant
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 575.9, ALogP 6.32, HBA 4, HBD 1, PSA 66.48, QED 0.3
Compound (SMILES): Cc1cc(CNCc2cscn2)ccc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2ccns2)c1
InChIKey: ZCLJFPZZZZUZMS-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-RLRGG-AMC as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by plate reader assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 528.71, ALogP 5.76, HBA 8, HBD 2, PSA 84.73, QED 0.25
Compound (SMILES): Cc1nc2sc3c(N4CC5CC5C4)nncc3c2c(C)c1Cl.Cl
InChIKey: BQESAJDAUGCBPO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 330.84, ALogP 3.97, HBA 5, HBD 0, PSA 41.91, QED 0.68
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cccc4c3OCO4)CC2)s1
InChIKey: RCSINPRWNDCHHE-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 29.11 nM (pChEMBL 7.539999961853027)
Descriptors: MW 383.47, ALogP 3.09, HBA 6, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): Cc1ccc(C)c(NC(=S)NNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)c1
InChIKey: WXZVGUZZTTUWGW-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 465.58, ALogP 5.63, HBA 3, HBD 4, PSA 81.84, QED 0.21
Compound (SMILES): COCC[C@H](c1nccc(C)c1F)N1C[C@@H](C)N(C(=O)C(C)C)[C@@H](C(=O)NCc2ccc(-c3cc(OC)cc(OC)n3)cc2)C1
InChIKey: SQNCUANJFJRDLW-HCLMJZEPSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells incubated for 2 hrs by IP-one detection reagent based microplate reader assay
Measurement: IC50 = 2.682 nM (pChEMBL 8.569999694824219)
Descriptors: MW 621.75, ALogP 4.56, HBA 8, HBD 1, PSA 106.12, QED 0.31
Compound (SMILES): CCCc1cc(=O)oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c(Cl)cc12
InChIKey: OSMJDEXWLBGBFE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human HL-60 cells incubated for 96 hrs by TRAP-PCR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.9, ALogP 3.06, HBA 6, HBD 2, PSA 128.7, QED 0.53
Compound (SMILES): CN(C)CCCNc1ccc(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KQBLEQADYMLUPM-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx preincubated 300 secs followed by addition of KCL/CaCl2 and measured for 300 secs in presence of Cav1 blocker nifedipine by calcium 6 dye based calcium influx assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 423.54, ALogP 4.68, HBA 5, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): COc1cccc(COC(Cn2ccnc2)c2ccc(F)c(F)c2)c1
InChIKey: KEGQOZNFUQILIM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 344.36, ALogP 4.13, HBA 4, HBD 0, PSA 36.28, QED 0.65
Compound (SMILES): Cl.O=C(O)CCc1cn([C@H]2CN[C@H](C(=O)O)[C@H]2CC(=O)O)nn1
InChIKey: SGIHPJQTUUMHGF-AEXHUXLESA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of [3H]-AMPA from AMPA in rat cortical synaptosomes incubated for 30 mins by TopCount microplate scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.28, ALogP -1.02, HBA 7, HBD 4, PSA 154.64, QED 0.49
Compound (SMILES): Cn1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)c1Cl
InChIKey: QQPVAVCRPBYZDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 415.31, ALogP 2.34, HBA 7, HBD 0, PSA 85.39, QED 0.66
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C(C)C
InChIKey: KQSNHTMXKHXQRH-AICCOOGYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 MPro assessed as inhibition constant by FRET assay
Measurement: Ki = 13.27 nM (pChEMBL 7.880000114440918)
Descriptors: MW 475.47, ALogP 0.68, HBA 6, HBD 3, PSA 140.63, QED 0.49
Compound (SMILES): Cn1nccc1[C@]1(CNC(=O)c2cccc(F)c2-c2ccc(C(F)(F)F)cc2)NC(=O)NC1=O
InChIKey: MJZGBKRYDRYPTO-NRFANRHFSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 475.4, ALogP 2.71, HBA 5, HBD 3, PSA 105.12, QED 0.39
Compound (SMILES): COc1ccc(COc2cnc(-n3cc(C(=O)O)cn3)nc2)cc1F
InChIKey: NQGYNVKARACMNB-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 344.3, ALogP 2.09, HBA 7, HBD 1, PSA 99.36, QED 0.73
Compound (SMILES): O=C1NN=C(/N=C/c2cccc(Br)c2)C1c1ccc(Cl)nn1
InChIKey: FNPIRGWGKFWZNF-REZTVBANSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by ELISA
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 378.62, ALogP 2.54, HBA 5, HBD 1, PSA 79.6, QED 0.82
Compound (SMILES): O=C(O)c1cnn(-c2nccc(OCc3ccccc3)n2)c1
InChIKey: AGXOUBDLIDASCI-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 22790 nM (pChEMBL 4.639999866485596)
Descriptors: MW 296.29, ALogP 1.94, HBA 6, HBD 1, PSA 90.13, QED 0.77
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2cnccc2CN3)CCNCC1
InChIKey: VLAVGBDMWFWAPA-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 464.62, ALogP 3.99, HBA 9, HBD 3, PSA 101.29, QED 0.5
Compound (SMILES): CCC(CO)NS(=O)(=O)c1cccc2c(S(=O)(=O)NC(CC)CO)cccc12
InChIKey: RMWHCRSOTOSJJR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human HL-60 cells incubated for 96 hrs by TRAP-PCR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.55, ALogP 0.94, HBA 6, HBD 4, PSA 132.8, QED 0.44
Compound (SMILES): Cl.OCCC[C@@H](O)CCCCCCCC[C@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: BQPNCWXURUAKCD-LYHFLWGQSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 363.5, ALogP -0.34, HBA 7, HBD 7, PSA 133.41, QED 0.21
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: DQDRFKODMABANK-QGZVFWFLSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 322.41, ALogP 3.54, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): COc1cc(C=O)ccc1OC(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FBQUHVRXQCWGQZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of recombinant mouse EGFR by ELISA
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 491.53, ALogP 3.54, HBA 8, HBD 1, PSA 130.58, QED 0.24
Compound (SMILES): Cc1c(C(=O)NC2(CC#N)CN(C(=O)C(F)(F)F)C2)nc2ccc(Oc3ncc(F)cc3OCC(F)F)cn12
InChIKey: BZPRSJMTGTULDQ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 extracted from baculovirus infected Sf9 cell membrane using 13C-oleoyl-CoA as substrate by measuring [13C]18-triolein production
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 556.42, ALogP 3.4, HBA 8, HBD 1, PSA 121.85, QED 0.42
Compound (SMILES): COc1ccc(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)N=C3N=C(CCCO)NN32)c(OC)c1
InChIKey: ZREZLSYLMBGHIQ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human HL-60 cells incubated for 96 hrs by TRAP-PCR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.96, ALogP 3.67, HBA 8, HBD 3, PSA 107.78, QED 0.53
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: DNAZRAQTVIAHJO-JMFBPXTISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 349.43, ALogP 4.42, HBA 3, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): COc1cc(/C=C2/C(=O)NCC(=O)N2C)ccc1/C=C/C(=O)NO
InChIKey: REOGGGRQBBOXAW-DFTQQVSXSA-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 measured after 30 mins by fluorescence based assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 331.33, ALogP 0.14, HBA 5, HBD 3, PSA 107.97, QED 0.41
Compound (SMILES): C[C@@H]1C[C@H](O)[C@@]2(COC(=O)/C=C/c3ccc(C(F)(F)F)cc3)C(=O)CCC[C@@H]2[C@@]1(C)CCC1=CC(=O)OC1
InChIKey: YAJDJPVFKZDVFR-VUPXMHGHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 534.57, ALogP 5.29, HBA 6, HBD 1, PSA 89.9, QED 0.38
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2)cc1
InChIKey: MSRWNRQECXUNAO-XUZZJYLKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc as substrate by fluorescence based assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 484.51, ALogP 2.94, HBA 6, HBD 5, PSA 124.71, QED 0.22
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc4[nH]ccc34)nn2)nc(N)n1
InChIKey: DTHYVAYAPNFJKE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 5816.3 nM (pChEMBL 5.239999771118164)
Descriptors: MW 406.45, ALogP 3.69, HBA 7, HBD 2, PSA 122.09, QED 0.47
Compound (SMILES): CN(C)c1ccc(Nc2nc(-c3cc4ccccc4s3)nc3ccccc23)cc1
InChIKey: KDDOILFLVGVSKI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 396.52, ALogP 6.32, HBA 5, HBD 1, PSA 41.05, QED 0.39
Compound (SMILES): O=C(O)c1cnn(-c2ncc(NC(=O)c3ccccc3)cn2)c1
InChIKey: KUQNDJLDENUFGA-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 1048 nM (pChEMBL 5.980000019073486)
Descriptors: MW 309.29, ALogP 1.61, HBA 6, HBD 2, PSA 110, QED 0.76
Compound (SMILES): Cc1cc(-c2ncn(C)n2)ccc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: BRWTYOBAIPEENX-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 420.48, ALogP 2.33, HBA 10, HBD 1, PSA 104.68, QED 0.54
Compound (SMILES): CC[C@@H](C)[C@@H](N)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: WWICIFYZIWFRKZ-SJKOYZFVSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 322.41, ALogP 3.54, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): O=C(O)c1cnn(-c2ncc(OCc3cc(OC(F)(F)F)ccc3F)cn2)c1
InChIKey: ZAIINLLZRAFKIK-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 398.27, ALogP 2.98, HBA 7, HBD 1, PSA 99.36, QED 0.64
Compound (SMILES): FC(F)(F)c1cccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)c1
InChIKey: MDTCYBQIMFNIKF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 61500 nM (pChEMBL 4.210000038146973)
Descriptors: MW 395.38, ALogP 6.03, HBA 4, HBD 1, PSA 50.95, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)CCC3)cc1
InChIKey: UGKCUHLMDHDWLP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as inhibition of LPS/nigericin-induced caspase-1 activation
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 478.61, ALogP 5.66, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): COc1ccc(F)cc1CNc1ccc2[nH]nc(-n3cc(C(F)(F)F)cn3)c2c1
InChIKey: JEWWOZDHPJLOJK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 405.36, ALogP 4.53, HBA 5, HBD 2, PSA 67.76, QED 0.48
Compound (SMILES): CC(=O)c1c[nH]c(-c2sc(N(c3cnn(-c4ccncc4CO)c3)C3CC3)nc2C(N)=O)c1
InChIKey: YOKGFEAEVZNOAR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) by TR-FRET assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 463.52, ALogP 2.81, HBA 9, HBD 3, PSA 143.02, QED 0.34
Compound (SMILES): CCN(CC)c1cc(-c2ccc3c(c2)-c2ccc(O[C@@H](C)C(N)=O)cc2OC3)ncn1
InChIKey: JFGLXTQJFYZYDM-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 418.5, ALogP 3.8, HBA 6, HBD 1, PSA 90.57, QED 0.63
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2NC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: RSOUMUSKPLQSCG-RYRKJORJSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Reversible inhibition of human full length CDK2 (1 to 298 residues)/N-terminal GST-tagged Cyclin E1 (1 to 410 residues) expressed in baculovirus expression system using fluorescence-based kinase probe as substrate measured for 60 mins by fluorescence based analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 347.37, ALogP 1.12, HBA 6, HBD 3, PSA 105.09, QED 0.7
Compound (SMILES): Cc1ccccc1C(=O)c1cncnc1N[C@@H]1C[C@H](CCc2ccc3cc(Br)c(N)nc3c2)[C@@H](O)[C@H]1O
InChIKey: BEIJNGXKTYVEJZ-CYQFXYHLSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 562.47, ALogP 4.06, HBA 8, HBD 4, PSA 134.25, QED 0.25
Compound (SMILES): COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: OYXJPBDQPIZQQI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.42, ALogP 5.44, HBA 5, HBD 1, PSA 81.79, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: DVERHOYWAZDJQM-KHKPSQQCSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIPR expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 3.73 nM (pChEMBL 8.430000305175781)
Descriptors: MW 5116.87
Compound (SMILES): Cc1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccccc2n1
InChIKey: BZXHYPDAQAEAKY-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 420.52, ALogP 5.43, HBA 5, HBD 1, PSA 54.19, QED 0.42
Compound (SMILES): CN1CCCC1CCNC(=O)c1csc(-c2ccccc2)n1
InChIKey: JFBXMGXBRMDGII-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 315.44, ALogP 3.02, HBA 4, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): CCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1cc(F)cc(C#N)c1
InChIKey: NRRKSLYSFAZNEA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 activation in PMA-differentiated LPS-stimulated human THP-1 cells assessed as reduction in IL-1beta release preincubated for 30 mins followed by nigericin addition and measured after 60 mins by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 428.47, ALogP 4.91, HBA 4, HBD 1, PSA 82.01, QED 0.47
Compound (SMILES): c1cc(-c2coc3cc(-c4ccc(N5CCCCC5)nc4)cnc23)ccn1
InChIKey: QDAWDOGEVCHNKR-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 356.43, ALogP 4.94, HBA 5, HBD 0, PSA 55.05, QED 0.52
Compound (SMILES): CCOc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccnc(OC)c1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: RBYWEZWOEPWJJF-HHRDXHJLSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 777.92, ALogP 4.77, HBA 9, HBD 4, PSA 166.21, QED 0.22
Compound (SMILES): CC[C@H]1CCC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)[O-])[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.[Na+]
InChIKey: GTOKWUPYIUDOJR-TWHJCXGHSA-M
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Binding affinity to E-selectin SCR2 domain (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 606.71, ALogP 0.04, HBA 12, HBD 7, PSA 204.83, QED 0.17
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC/C=C/S(C)(=O)=O)no1
InChIKey: GTFVVJQVRPHPFZ-UXBLZVDNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 350.4, ALogP 2.03, HBA 6, HBD 1, PSA 98.5, QED 0.82
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCc1ccc(-c3cc(NC(C)(C)C)ncn3)cc1-2)C(N)=O
InChIKey: CNHHCDDYMHADJC-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 418.5, ALogP 4.17, HBA 6, HBD 2, PSA 99.36, QED 0.65
Compound (SMILES): O=C(CCCCCCC(=O)N1CCc2c([nH]c3ccccc23)C1)NO
InChIKey: JJPLMVWWUHMNNR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 343.43, ALogP 2.9, HBA 3, HBD 3, PSA 85.43, QED 0.41
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1ccc(Cl)cc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: QXKICTGKAKSDMB-NBVRZTHBSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 496.01, ALogP 2.06, HBA 6, HBD 2, PSA 147.19, QED 0.48
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](C3CC3)N2Cc2ccccc2)cc1
InChIKey: QMWBNAPGTBMABS-XTEPFMGCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc as substrate by fluorescence based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 494.6, ALogP 4.48, HBA 4, HBD 4, PSA 97.46, QED 0.22
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cc(C(=O)NC/C=C/S(C)(=O)=O)n[nH]1
InChIKey: PUAWIBZNOUJNIJ-UXBLZVDNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 392.44, ALogP 1.35, HBA 6, HBD 3, PSA 130.25, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: ABYWRZIZNTYMRV-SYROORKXSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIPR expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 5100.82
Compound (SMILES): O=S(=O)(NCC1CCCO1)c1ccc(Oc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1
InChIKey: JLXQRRFYTVITNY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of fluorescently labeled 12G5 antibodies binding to CXCR4 in human MDA-MB-231 cells assessed as change in fluorescence intensity incubated for 3 hrs under dark condition by FACS assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 496.61, ALogP 2.39, HBA 7, HBD 2, PSA 120.03, QED 0.52
Compound (SMILES): Cc1nc2ncnn2c(NCCCCC(=O)O)c1Cc1cccc(N)c1
InChIKey: HLEQXWRJGLVUQM-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 354.41, ALogP 2.27, HBA 7, HBD 3, PSA 118.43, QED 0.42
Compound (SMILES): CCCCCCCC[C@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: RMRXXRGSWZMUHN-RRTCUUOVSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 275.39, ALogP 0.15, HBA 5, HBD 5, PSA 92.95, QED 0.39
Compound (SMILES): C[C@H](O)CN1CCC(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ODOMUSOUPNPVSC-KRWDZBQOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 405.55, ALogP 5.27, HBA 3, HBD 1, PSA 23.47, QED 0.65
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCc4c[nH]c5ccc(Cl)cc45)CC3)cccc21
InChIKey: NKMXCQWRLJQJHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 519.07, ALogP 5.38, HBA 5, HBD 1, PSA 61.34, QED 0.33
Compound (SMILES): Cc1c(NC(=O)c2ccc(CN[C@@H](C)CO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN3CCC(O)CC3)cn2)c1C
InChIKey: OIBBOGOPHGPWIB-QHCPKHFHSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT response element/human PD-L1 expressed in CHO-K1 cells co-expressing cell surface protein and TCR ligand preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by Bio-Glo reagent based luminescence microplate reader analysis
Measurement: EC50 = 286.8 nM (pChEMBL 6.539999961853027)
Descriptors: MW 622.77, ALogP 4.69, HBA 8, HBD 5, PSA 139.71, QED 0.16
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2c(C3CCN(CCCc4c[nH]c5ccc(F)cc45)CC3)cccc12
InChIKey: OADSPXVLXSDLFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 515.65, ALogP 6.43, HBA 3, HBD 2, PSA 68.96, QED 0.26
Compound (SMILES): C[C@@H](c1cccc(OC(=O)NCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1)N(C)C
InChIKey: YXONDHWNKWLFQQ-NRFANRHFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 523.12, ALogP 7.15, HBA 5, HBD 2, PSA 66.49, QED 0.26
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5c4c(=O)c(-c4ccc(C)cc4)cn5C)cc3F)c2cc1OC
InChIKey: UTVRIBMVWAZOJP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) by FRET based Z'-LYTE assay
Measurement: IC50 = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 563.59, ALogP 6.54, HBA 9, HBD 1, PSA 100.39, QED 0.23
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC/C=C/S(=O)(=O)c2ccccc2)n[nH]1
InChIKey: GIZPLWDNZJGODY-RIYZIHGNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 411.48, ALogP 3.19, HBA 5, HBD 2, PSA 101.15, QED 0.59
Compound (SMILES): O=C(/C=C/c1cc(O)ccc1O)Nc1ccc2oc(=O)ccc2c1
InChIKey: JMMQYQGYHFDMOC-LREOWRDNSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-Synuclein (unknown origin) aggregation assessed as aggregation inhibition ratio measured after 72 hrs by Thioflavin T based fluorescence assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 323.3, ALogP 2.86, HBA 5, HBD 3, PSA 99.77, QED 0.39
Compound (SMILES): CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(-c3ccc4ccccc4c3)s2)=C(O)C1
InChIKey: OYORCTXSIYFJHQ-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN in human HCT-116 cells
Measurement: IC50 = 82330 nM (pChEMBL 4.079999923706055)
Descriptors: MW 500.66, ALogP 8.05, HBA 5, HBD 2, PSA 74.6, QED 0.38
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(CC)c(=O)n3C2CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: GBZWQFDVYHSTPG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 641.81, ALogP 5.39, HBA 8, HBD 2, PSA 110.59, QED 0.25
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3c2ncc3c(n2)n(C2CCOCC2)c(=O)n3C)cn1
InChIKey: JDZLVLXFLMXYLL-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 431.5, ALogP 2.58, HBA 9, HBD 0, PSA 83, QED 0.5