lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Sc1nncn1C)c1cccc(N2Cc3ccccc3C2=O)c1
InChIKey: IWNVQXNUSMYTDT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 30 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 350.45, ALogP 3.83, HBA 5, HBD 0, PSA 51.02, QED 0.67
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(F)c2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: XZXFHCRWEPYIDX-SDHOMARFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 602.59, ALogP 3.7, HBA 6, HBD 3, PSA 126.49, QED 0.27
Compound (SMILES): COC[C@H](C(=O)NCC(F)(F)F)c1ccc2[nH]c([C@@H](NC(=O)c3nonc3C3CC3)C3CCC(F)(F)CC3)nc2c1F
InChIKey: QJQOJBLTLRWCIE-KXBFYZLASA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Inhibition of IL-17A in human HDF cells assessed as IL-6 release incubated for 5 hrs by TR-FRET assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 602.54, ALogP 4.67, HBA 7, HBD 3, PSA 135.03, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCN2)CCOCC1
InChIKey: XOPRFSYEDZZPIV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 497.52, ALogP 6.07, HBA 5, HBD 2, PSA 72.48, QED 0.46
Compound (SMILES): O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1ccccc1Oc1ccccc1
InChIKey: QOTBCUOZNCNIKB-MFKUBSTISA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 496.54, ALogP 5.97, HBA 6, HBD 2, PSA 93.73, QED 0.31
Compound (SMILES): COc1cc(-c2nc(SCc3cccc(C)c3)nc(Sc3nnnn3CCN(C)C)c2C#N)cc(OC)c1OC
InChIKey: KOQJDMOSIBVOHE-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 578.72, ALogP 4.34, HBA 13, HBD 0, PSA 124.1, QED 0.13
Compound (SMILES): O=C(N[C@@H]1CCC[C@@H]1O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: BDQUIIKEEXIONO-FQZPYLGXSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.45, ALogP 4.78, HBA 2, HBD 3, PSA 65.12, QED 0.56
Compound (SMILES): O=C(NCc1ccc2cc(CN3CC4CC4C3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: FAPUXZAAMCPCGI-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 413.48, ALogP 2.56, HBA 5, HBD 2, PSA 82.5, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@H](C(N)=O)[C@@H](C)O)S(=O)(=O)CCN)C(C)C)[C@@H](C)O)[C@@H](C)O
InChIKey: GRBRTZBDYLSRKG-HMJDXFCWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activation of human GCCR expressed in human HEK293 cells assessed as luminescence signal incubated for 16 hrs at 37C measured by CRE-driven luciferase reporter assay
Measurement: EC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 3541.91
Compound (SMILES): CCN1CCN(C(=O)C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc(C(=O)O)cc2)CC1
InChIKey: MJXUHXWTNGBIBV-FNNZQJQASA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of coagulation factor XIa (unknown origin) assessed as chromogenic substrate hydrolysis using CS-21(66) as substrate incubated for 1 hr by spectrophotometer based microplate reader method
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 581.03, ALogP 1.7, HBA 9, HBD 3, PSA 162.65, QED 0.3
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cncnc3)nn2)[C@H]1O
InChIKey: XUWUKOCAMCFANQ-COQUQQDQSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of biotin-asialofetuin binding to human Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 636.61, ALogP 0.78, HBA 15, HBD 3, PSA 175.58, QED 0.23
Compound (SMILES): Cc1cc(F)c2[nH]c(-c3ccc(F)cc3)c(CCC(=O)N[C@@H]3C(=O)NC[C@H]3O)c2c1
InChIKey: QJYGUADZIWEYTL-UTKZUKDTSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 413.42, ALogP 2.33, HBA 3, HBD 4, PSA 94.22, QED 0.52
Compound (SMILES): O=C(NCc1cccnc1)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: JURKHXSEHJAEPW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 473.58, ALogP 3.21, HBA 6, HBD 2, PSA 100.35, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CF)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)CC2)n1
InChIKey: DKIPIBLLIUQIIU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 534.63, ALogP 4.02, HBA 7, HBD 2, PSA 107.53, QED 0.55
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5cccc(C)n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: GWDUQWMLACTYBL-WJKQRCEYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 515.55, ALogP 3.65, HBA 10, HBD 3, PSA 133.23, QED 0.31
Compound (SMILES): CC(C)(F)CN1CCc2cc(O)ccc2C1c1ccc(C(=O)NO)cc1
InChIKey: UNCPOUUZMQXCEH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estradiol from full-length ERalpha (unknown origin) measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 358.41, ALogP 3.21, HBA 4, HBD 3, PSA 72.8, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N4C[C@@H](O)C[C@H]4C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIKey: JHKQTFSLPMMELW-VTBUDEGHSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Modulator activity at human Nav1.1 expressed in Xenopus laevis oocytes assessed as elicitation in sodium current measured after 1 to 4 days by two-electrode voltage clamp assay
Measurement: EC50 = 125.8 nM (pChEMBL 6.900000095367432)
Descriptors: MW 3276.76
Compound (SMILES): Fc1cc(-c2nc3[nH]c4ccncc4c3s2)ccn1
InChIKey: FZEZSALLNCVUHE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of [3H]PI-2620 from Tau in human brain homogenate incubated for 60 mins by radioligand binding assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 270.29, ALogP 3.37, HBA 4, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): N#Cc1cccc(-c2cnc3[nH]cc(-c4cccnc4)c3c2)c1
InChIKey: LZRVQGICHAZQHW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of human NEK1 using myelin basic protein as substrate assessed as residual activity in presence of [gamma-33P]-ATP by radiometric hotspot kinase assay relative to control
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 296.33, ALogP 4.16, HBA 3, HBD 1, PSA 65.36, QED 0.6
Compound (SMILES): CCNc1ccc2ccc(CC[C@H]3C[C@@H](n4cc(C5CCCC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: BGCKJGGGLKPVIF-CYDBCKOSSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 500.65, ALogP 4.57, HBA 8, HBD 4, PSA 122.11, QED 0.29
Compound (SMILES): Nc1ncnc2c1c(-n1ccc(C(F)(F)F)n1)cn2[C@H]1C[C@H](O)[C@@H](COc2ccc3ccc(N4CCC4)nc3c2)O1
InChIKey: UQCXRIDGZFNETR-MIZPHKNDSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 566.54, ALogP 3.7, HBA 11, HBD 2, PSA 129.37, QED 0.32
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(N[C@H]3CCN(C(=O)c4cccc(Cl)c4F)C3)n2)n[nH]1
InChIKey: BRZGHLZSVRDBHJ-INIZCTEOSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged N-terminal truncated human Aurora A (123 to 401 residues) expressed in Sf9 insect cell using tetra-LRRASLG peptide as substrate incubated for 20 mins by Kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 514.01, ALogP 3.12, HBA 8, HBD 3, PSA 105.31, QED 0.46
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2/N=N\c2ccccc2)nn(CCCCCO)c1-c1ccccc1
InChIKey: VVIUBWSIGSHNCP-MVJHLKBCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 Receptor expressed in CHO cell membranes measured after 24 hrs by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 481.6, ALogP 6.37, HBA 6, HBD 2, PSA 91.87, QED 0.19
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCCNc1nn2c(=O)c3cc(Br)ccc3nc2c2ccccc12
InChIKey: ORSOHXUGUMCRLB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 573.5, ALogP 6.13, HBA 7, HBD 3, PSA 114.41, QED 0.08
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: UKUQNPULUQDCMS-XFQWPLCWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells by radioligand binding assay
Measurement: IC50 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 799.77, ALogP 4.66, HBA 7, HBD 5, PSA 174.17, QED 0.13
Compound (SMILES): CCCCc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CCCC
InChIKey: IQINXSAAPBBCLN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 338.46, ALogP 3.8, HBA 6, HBD 2, PSA 95.64, QED 0.68
Compound (SMILES): COC(=O)c1cccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)c1
InChIKey: VQHJBEIHMXXZCW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of human NEK1 using myelin basic protein as substrate assessed as residual activity in presence of [gamma-33P]-ATP by radiometric hotspot kinase assay relative to control
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 328.37, ALogP 4.68, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): C=CC(=O)N1C(=O)CC(c2ccc([N+](=O)[O-])cc2)Sc2ccccc21
InChIKey: PPTCAFRHQLSYBB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using GS-2 peptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 354.39, ALogP 3.88, HBA 5, HBD 0, PSA 80.52, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)Nc4ccc(F)cc4)sc3n2)cc1
InChIKey: GTOJOGCBXJWNLQ-UHFFFAOYSA-N
Target: Forkhead box protein M1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08050
Assay: Inhibition of recombinant FOXM1-DBD (unknown origin) binding to DNA measured after 30 mins by biochemical EMSA assay
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 461.44, ALogP 5.96, HBA 5, HBD 2, PSA 77.24, QED 0.37
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](C(=O)Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1
InChIKey: IWCNLFJSRUUYDE-KLPPZKSPSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 502.91, ALogP 3.73, HBA 8, HBD 2, PSA 132.86, QED 0.52
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(C)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: UVTRLGWLUDWQGP-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 497.65, ALogP 4.23, HBA 7, HBD 2, PSA 104.29, QED 0.51
Compound (SMILES): CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(CCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc21
InChIKey: RLAAXGAAEWLCAE-YNWFVEANSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal His-tagged EZH2 in human PRC2 complex (2 to end residues) expressed in Sf9 cells using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA immunodetection assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 883.06, ALogP 6.38, HBA 11, HBD 3, PSA 179.04, QED 0.07
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CCC(C#N)(c2ccccc2)c2ccccc2)c1O
InChIKey: GTJVZGFQTWRYQO-VWLOTQADSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 532.08, ALogP 5.71, HBA 5, HBD 2, PSA 85.59, QED 0.35
Compound (SMILES): O=C1c2nc3cccc(Br)c3n2CCN1Cc1ccc(Br)cc1F
InChIKey: SJSMRNAIDNGNBW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2 receptor expressed in rat Chem-1 cells assessed as cytosolic Ca2+ ion concentration measured after 30 mins by fluorometric analysis
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 453.11, ALogP 4.36, HBA 3, HBD 0, PSA 38.13, QED 0.58
Compound (SMILES): COc1cc(-c2nc(SCc3cccc(C)c3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
InChIKey: YXGRYKGFUIPGKJ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 5.48 nM (pChEMBL 8.260000228881836)
Descriptors: MW 522.68, ALogP 6.25, HBA 10, HBD 0, PSA 90.15, QED 0.14
Compound (SMILES): COc1cccc(CCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1
InChIKey: CIAUOFBPIZNSLU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7.72 nM (pChEMBL 8.109999656677246)
Descriptors: MW 416.61, ALogP 7.12, HBA 3, HBD 1, PSA 34.15, QED 0.34
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(=O)C(C#N)=C[C@]3(C)[C@H]1CC2
InChIKey: IWDCXOKCJYHVAW-BGZMIMFDSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of His-tagged human GOAT expressed in baculovirus expression system using biotinylated ghrelin peptide as substrate incubated 80 mins and measured after 40 mins by TR-FRET assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.44, ALogP 4.66, HBA 2, HBD 0, PSA 40.86, QED 0.65
Compound (SMILES): COc1ccc(N2CCN(CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)[C@H](C)C2)cc1
InChIKey: LKIIXSUVDSDCMG-MRXNPFEDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 = 296.1 nM (pChEMBL 6.53000020980835)
Descriptors: MW 475.55, ALogP 2.56, HBA 10, HBD 1, PSA 115.54, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@H](C(N)=O)[C@@H](C)O)S(=O)(=O)CCN)S(=O)(=O)c1ccc(Cl)cc1)C(C)C)[C@@H](C)O)[C@@H](C)O
InChIKey: UPDRFFGTYIBMNT-PHFYRITLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activation of human GCCR expressed in human HEK293 cells assessed as luminescence signal incubated for 16 hrs at 37C measured by CRE-driven luciferase reporter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3573.42
Compound (SMILES): N#Cc1cnc(NC(=O)N2CCCc3ccc(C(=O)C(F)(F)F)nc32)cc1OC1CCOC1
InChIKey: IQWXTNRHUCRUNM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.4, ALogP 3.25, HBA 7, HBD 1, PSA 117.44, QED 0.69
Compound (SMILES): CCS(=O)(=O)N[C@@H]1CCCN(C(C)=O)[C@H]1CO[C@H]1CC[C@H](C(C)C)CC1
InChIKey: BXCHBUYDFXKLTP-MKXGPGLRSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO-K1 cells by FLIPR calcium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.57, ALogP 2.54, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCNCC1c1cccs1
InChIKey: MHOFHJBQLGLCCW-HOINCLMKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 533.7, ALogP 3.74, HBA 7, HBD 2, PSA 90.7, QED 0.53
Compound (SMILES): CN1CC2CCC(C1)N2c1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C2CC2)n1
InChIKey: XILRRXOMHKJQEF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 514.63, ALogP 2.53, HBA 9, HBD 1, PSA 101.3, QED 0.51
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H](COc2ccc3ccc(N4CCOCC4)nc3c2)[C@@H](O)[C@H]1O
InChIKey: BOBUAHFIFWJQLJ-UMCMBGNQSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 478.51, ALogP 1.1, HBA 11, HBD 3, PSA 141.01, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N4C[C@@H](O)C[C@H]4C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIKey: YNSAQUOMAFQHCM-SKABWFMLSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Modulator activity at human Nav1.1 expressed in Xenopus laevis oocytes assessed as elicitation in sodium current measured after 1 to 4 days by two-electrode voltage clamp assay
Measurement: EC50 = 124.1 nM (pChEMBL 6.909999847412109)
Descriptors: MW 3309.79
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CC[C@@H](O)[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: COQYYLDYHHWMJF-IVTMSITQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 747.85, ALogP -0.56, HBA 11, HBD 6, PSA 239.97, QED 0.18
Compound (SMILES): [2H]C(C(=O)N[C@@H]1C(=O)NC[C@H]1O)C([2H])c1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12
InChIKey: CTXLPYZCBOVVQK-PTQVSDHKSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 417.39, ALogP 2.16, HBA 3, HBD 4, PSA 94.22, QED 0.51
Compound (SMILES): O=C(Cc1cn[nH]c1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: AUEZRFRNUHKQBO-ZVSWXMMXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mouse mu opioid receptor expressed in CHO cell membrane assessed as reduction in DAMGO-induced [3S]-GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counting method
Measurement: EC50 = 8.17 nM (pChEMBL 8.09000015258789)
Descriptors: MW 450.54, ALogP 1.41, HBA 6, HBD 4, PSA 110.71, QED 0.55
Compound (SMILES): CN1CCN(C2CCN(c3ccc(Nc4ncc(Br)c(Nc5ccccc5P(C)(C)=O)n4)cc3Cl)CC2)CC1
InChIKey: WYOYMQNZXJZTGB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) measured by ELISA
Measurement: IC50 = 113.1 nM (pChEMBL 6.949999809265137)
Descriptors: MW 632.98, ALogP 5.84, HBA 8, HBD 2, PSA 76.63, QED 0.31
Compound (SMILES): NC(=O)c1ccc(COc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cc1
InChIKey: RFXPQCFKSUMMJR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.29, ALogP 3.49, HBA 4, HBD 1, PSA 82.53, QED 0.72
Compound (SMILES): CN1CC[C@@H](O)[C@H](Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C1
InChIKey: ANQKDALPILIYNX-KBMIEXCESA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 555.6, ALogP 3.36, HBA 7, HBD 1, PSA 83.72, QED 0.5
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2ccnc3ccnn23)c1
InChIKey: MVBBBJCLTAPIAF-CYBMUJFWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 361.41, ALogP 2.46, HBA 7, HBD 1, PSA 90, QED 0.59
Compound (SMILES): C[C@H](NC(=O)c1cccc(-c2ccc(NS(C)(=O)=O)nc2)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: ANFPGPMXSKWREJ-ZDUSSCGKSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 540.95, ALogP 4.55, HBA 5, HBD 3, PSA 117.26, QED 0.41
Compound (SMILES): c1cc(CN2CCOCC2)cc(Nc2ncc(C3CC3)c(NCCc3c[nH]cn3)n2)c1
InChIKey: HZHDCONQUBRRDH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Displacement of tracer K9 from NLuc fused DRAK1 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 = 3622 nM (pChEMBL 5.440000057220459)
Descriptors: MW 419.53, ALogP 3.31, HBA 7, HBD 3, PSA 90.99, QED 0.49
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1cc(-c2nc(Nc3ccc(N4CCN(CC(=O)N(C)C)CC4)cc3OC)nc3[nH]ccc23)n(C)n1
InChIKey: SNCQDODBNPFHTK-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Displacement of kinase tracer 236 from TTK (unknown origin) by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 664.81, ALogP 4.7, HBA 10, HBD 3, PSA 136.54, QED 0.18
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)c3cc[nH]n3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: LJCXRLFRKVRYFB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 503.6, ALogP 2.78, HBA 6, HBD 2, PSA 111.53, QED 0.56
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIKey: ZZPPNYSWCRTTQQ-YIQAVPGSSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of biotin-asialofetuin binding to human Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 616.65, ALogP 1.85, HBA 13, HBD 3, PSA 149.8, QED 0.27
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C=C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: JTXZBNPEBGYQTN-UXHICEINSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]-1DMeNPFF from recombinant human NPFF1 receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 493.57, ALogP -0.29, HBA 5, HBD 7, PSA 206.28, QED 0.09
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CNC(=O)[C@@H](N)O)CC4)n1
InChIKey: ZMBOUBMVKYDDCC-SFHVURJKSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS expressed in THP1-Dual cells transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 451.31, ALogP 1.15, HBA 6, HBD 4, PSA 129.27, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)c1cccc(S(=O)(=O)F)c1)NC(C)=O)[C@@H](C)CC)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: KSWOUBMECZHEIK-BVNNVNILSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of human Bfl-1 (1 to 149 residues) expressed in Rosetta-gami (DE3) using biotinylated-BH3 peptide as substrate measured after 2 hrs by DELFIA displacement assay
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 1787.01
Compound (SMILES): NC(=O)NC/C=C/CN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: WHIGXLJRIHCPJY-JBMYQSJSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using AMMC as substrate preincubated for 30 mins followed by substrate addition measured after 45 mins by fluorescence based assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 406.53, ALogP 2.1, HBA 5, HBD 3, PSA 96.17, QED 0.61
Compound (SMILES): CCCC[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: TYIBPAKJZPPWTH-GOYAWHKQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse KOR expressed in HEK293 cell membranes by radioligand binding assay relative to control
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 2502.12
Compound (SMILES): Cc1cc(F)c(NC(=O)N(C)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: SLBWUHAVYRBYOG-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 558.53, ALogP 6.15, HBA 5, HBD 2, PSA 92.79, QED 0.38
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3cc[nH]c3c2)[C@@H](O)[C@H]1O
InChIKey: VWTSHCNMZOIUEQ-PIKADFDJSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 377.45, ALogP 2.41, HBA 6, HBD 4, PSA 112.98, QED 0.44
Compound (SMILES): Cl.NC1=N[C@@]2(c3cnccn3)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIKey: CHRVFCRBVPILGC-HDWCWOBCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate incubated for 8 hrs by FRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 331.38, ALogP 0.8, HBA 8, HBD 1, PSA 93.18, QED 0.87
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2CCOCC2=O)C2(CCCC2)C1
InChIKey: AKKUIUIKBXMSHO-PHSANKKPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 420.59, ALogP 2.98, HBA 4, HBD 1, PSA 70.08, QED 0.74
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCc3ccccn3)cc2o1
InChIKey: SJDRTAKZOJRNDR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.25, ALogP 3.79, HBA 4, HBD 0, PSA 52.33, QED 0.69
Compound (SMILES): C[C@H](Sc1nncn1C1CC1)c1cccc(NC(=O)c2cc3ccccc3cn2)c1
InChIKey: XVNBAJXAJNWRHJ-HNNXBMFYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 30 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 415.52, ALogP 5.27, HBA 6, HBD 1, PSA 72.7, QED 0.43
Compound (SMILES): N=[S@@](=O)(c1ccc(C(=O)Nc2cccc(OCCC(F)(F)F)n2)c(N2CCC3(CC2)CC3)c1)C1CC1
InChIKey: UIOCGPYWPCBUBN-BHVANESWSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 522.59, ALogP 5.61, HBA 6, HBD 2, PSA 95.38, QED 0.47
Compound (SMILES): CN1CCN(c2cccc(C(O)C(=O)N3CC4=C(C3)CN(S(=O)(=O)c3ccc5c(c3)OCCO5)C4)c2)CC1
InChIKey: NCXDWKQBYJZRMT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 540.64, ALogP 1.09, HBA 8, HBD 1, PSA 102.86, QED 0.56
Compound (SMILES): C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(Cl)c1)C(=O)N(C)O[C@@H](CN(C)C)C3
InChIKey: MHZYHAVMNODWNV-OCCSQVGLSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 days by QuantiGene assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 464.93, ALogP 2.6, HBA 6, HBD 1, PSA 82.94, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cc(CCc2ccccc2)c(C(F)(F)F)[nH]c1=O
InChIKey: JIMDJCHPMXKTST-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 518.54, ALogP 6.42, HBA 3, HBD 2, PSA 71.19, QED 0.32
Compound (SMILES): CC1CC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNc4nnc(N)s4)cc32)CCO1
InChIKey: MQMOAPULHOWYCF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 478.65, ALogP 4.73, HBA 8, HBD 3, PSA 104.01, QED 0.34
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1cc(OC(C)C)c(C(=O)Nc2c(F)cccc2Cl)cc1F
InChIKey: SIYNKRKRUZOVBP-QBFSEMIESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate preincubated for 30 mins followed by substrate addition by DCIP based microplate reader analysis
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 449.84, ALogP 4.95, HBA 5, HBD 3, PSA 111.45, QED 0.33
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3cccc(OC)c3)nc12
InChIKey: FKGIUULNXMMWHK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 337.43, ALogP 3.42, HBA 6, HBD 2, PSA 85.95, QED 0.64
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(F)ccc(F)c12)N[C@H]1CCNC1=O
InChIKey: BDCYCWHNSBCRQR-INIZCTEOSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.39, ALogP 3.19, HBA 2, HBD 3, PSA 73.99, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)c2ccc([S@@](=N)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)c1
InChIKey: OUMZGTNJWRNTBC-LHEWISCISA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 543.68, ALogP 5.83, HBA 6, HBD 2, PSA 89.39, QED 0.48
Compound (SMILES): O=C(NCCn1cccc1)[C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: OUXFKNRAWCUZTK-CALCHBBNSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.46, ALogP 5.36, HBA 2, HBD 2, PSA 49.82, QED 0.42
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)Nc3cccc(N4CCN(C)CC4)c3)[nH]c12
InChIKey: IBXRCCXTOFWDKG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 (unknown origin) preincubated for 30 mins followed by SAM substrate addition measured after 2 hrs by plate reader method
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 366.44, ALogP 3.62, HBA 3, HBD 2, PSA 51.37, QED 0.74
Compound (SMILES): CC(C)c1nc(SCC(=O)c2ccccc2)nc(Nc2cccc(S(N)(=O)=O)c2)c1C#N
InChIKey: NAGRNDLJWVDLGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7984 nM (pChEMBL 5.099999904632568)
Descriptors: MW 467.58, ALogP 3.84, HBA 8, HBD 2, PSA 138.83, QED 0.29
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2ccnc(C(F)(F)F)n2)c1
InChIKey: HRIJVSADVZZVAH-LLVKDONJSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 390.37, ALogP 3.22, HBA 6, HBD 1, PSA 85.59, QED 0.72
Compound (SMILES): Cc1cnc(NC(C)C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1cccc(Cl)c1)C2
InChIKey: IEGIHBPFEABTHR-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) measured after 2 hr by ADP-glo assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 425.92, ALogP 4.24, HBA 6, HBD 2, PSA 83.28, QED 0.62
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2cncc(Cl)c2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: IJYQEFLZDWIXTE-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 489.96, ALogP 4.37, HBA 6, HBD 2, PSA 113.94, QED 0.49
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(C(O)C5CC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: KGYVEGPTAFTCAO-OAEAKRNZSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 492.54, ALogP 1.74, HBA 11, HBD 5, PSA 160.8, QED 0.26
Compound (SMILES): CC(C)(CCCCCCC#N)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: IGSAQGJQMKOTAG-HMXCVIKNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain membrane CB1 receptor assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 413.6, ALogP 6.2, HBA 4, HBD 2, PSA 73.48, QED 0.5
Compound (SMILES): COc1ccccc1-c1cn(-c2cncc(COc3ccc4ccc(N5CCC5)nc4c3)c2)c2ncnc(N)c12
InChIKey: XVGYVNJVOAGITM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 529.6, ALogP 5.41, HBA 9, HBD 1, PSA 104.21, QED 0.29
Compound (SMILES): Fc1ncccc1-c1ccc2c(n1)[nH]c1ncccc12
InChIKey: QWQMGZBPDNBBRW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of [3H]PI-2620 from Tau in human brain homogenate incubated for 60 mins by radioligand binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 264.26, ALogP 3.31, HBA 3, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): CC(C)NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: AIPCEIKHVSNXJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 438.2 nM (pChEMBL 6.360000133514404)
Descriptors: MW 257.31, ALogP 0.86, HBA 3, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): CC(C)(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIKey: AVBIORPDQBZAJP-PMACEKPBSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to CM5 sensor chip immobilized SARS-CoV-2 spike glycoprotein assessed as dissociation constant by SPR analysis
Measurement: Kd > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 456.59, ALogP 3.51, HBA 4, HBD 3, PSA 103.53, QED 0.64
Compound (SMILES): CC(c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(C(F)(F)c4nncn4C)COC3)c1)C2=O)N1CC(F)C1
InChIKey: LUYOPVYYQWZETC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 565.52, ALogP 4.77, HBA 6, HBD 0, PSA 63.49, QED 0.4
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc3c(F)cccc3c2=O)C2(CCCC2)C1
InChIKey: NKNSEJUGYPDFQE-HFLPEKOISA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 483.63, ALogP 4.67, HBA 5, HBD 1, PSA 75.43, QED 0.67
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3cc(C)ccc3o2)N1
InChIKey: HMJRFZSVVCIFKU-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 516.95, ALogP 4.91, HBA 8, HBD 4, PSA 141.74, QED 0.29