lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CNC2CNC2)cc1OC
InChIKey: NHTDVLDKYWFTLX-SFHVURJKSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at recombinant human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 428.58, ALogP 1.99, HBA 8, HBD 5, PSA 117.35, QED 0.35
Compound (SMILES): N[C@H](Cc1c[nH]cn1)C(=O)NCCCCc1ccccc1
InChIKey: IZZHPQLKMQNWJN-OAHLLOKOSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 286.38, ALogP 1.42, HBA 3, HBD 3, PSA 83.8, QED 0.64
Compound (SMILES): O=C(/C=C/c1cccs1)c1cccc(-n2cnnn2)c1
InChIKey: RZGDBAGPRVPNMA-VOTSOKGWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 282.33, ALogP 2.62, HBA 6, HBD 0, PSA 60.67, QED 0.54
Compound (SMILES): CC(C)=CCC[C@H](C)[C@@H]1C[C@H](O)[C@@H](C)c2c(O)cc(C)cc21
InChIKey: RUDPQPVYVGPJFJ-DFGXFYAUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured every 30 sec for 10 mins by microplate photometer analysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 302.46, ALogP 5.03, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): CC(OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)[O-])CC4)cc3)cc2)oc2cnccc12)c1ccccc1Cl.[Na+]
InChIKey: AJSYCPSJYLTWHY-UHFFFAOYSA-M
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells
Measurement: EC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 553.01, ALogP 8.24, HBA 5, HBD 2, PSA 101.66, QED 0.21
Compound (SMILES): O=C(NO)c1cccc(Cn2ncnc2-c2ccccc2)c1
InChIKey: XYBAVUAXOLAJFK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 152.1 nM (pChEMBL 6.820000171661377)
Descriptors: MW 294.31, ALogP 2.11, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): O=C(NS(=O)(=O)C1CC1)c1cc(Cl)c(OCCC2CCC3(CCN(Cc4ccco4)CC3)C2)cc1F
InChIKey: YETOHPYOOASDSM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) by whole-cell patch clamp assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 539.07, ALogP 5.15, HBA 6, HBD 1, PSA 88.85, QED 0.48
Compound (SMILES): O=C1CC2Cc3ccsc3C2=NN1CCCCCCCN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: UHZOUSUGNFTACG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]SB269970 from human 5-HT7 receptor expressed in HEK cell membrane incubated for 60 mins by microplate beta scintillation counting analysis
Measurement: Ki = 3759 nM (pChEMBL 5.420000076293945)
Descriptors: MW 643.88, ALogP 5.82, HBA 8, HBD 0, PSA 78.22, QED 0.18
Compound (SMILES): O=C(c1cc(-c2ccco2)n[nH]1)N1CCC[C@H](n2nnc3cc(C(F)(F)F)ccc32)C1
InChIKey: VWWFNJBXTDFVAJ-ZDUSSCGKSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 430.39, ALogP 3.91, HBA 6, HBD 1, PSA 92.84, QED 0.53
Compound (SMILES): COc1ccccc1/C=C/C1=NNC(S)CC1
InChIKey: FELJFUMXGSBVOX-VOTSOKGWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 248.35, ALogP 2.7, HBA 4, HBD 2, PSA 33.62, QED 0.81
Compound (SMILES): CCCOc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccc(Cl)cc3)ccc2o1
InChIKey: OGUSLTWEBMCNOM-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human HPSE incubated for 2 hrs using TMB peroxidase as substrate by microplate reader analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 552.97, ALogP 7.1, HBA 6, HBD 1, PSA 109.94, QED 0.21
Compound (SMILES): CC[C@H](C)c1nc2c(N)nc3ccccc3c2s1
InChIKey: PZGJETZMHQPUSH-QMMMGPOBSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 257.36, ALogP 3.94, HBA 4, HBD 1, PSA 51.8, QED 0.76
Compound (SMILES): CCCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCN3CCCCC3)c2n1
InChIKey: LWILLEZKQHITHT-HNNXBMFYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as IFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 390.53, ALogP 2.93, HBA 7, HBD 2, PSA 102.06, QED 0.6
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc3c2[C@@H](c2cc(O)cc(O)c2)C(c2ccc(O)cc2)O3)cc1
InChIKey: FQWLMRXWKZGLFI-QMXRTTGVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.48, ALogP 5.65, HBA 6, HBD 5, PSA 110.38, QED 0.25
Compound (SMILES): O=c1c(=O)n(C23CC(C2)C3)ccn1Cc1cc(-c2cccc(F)c2)on1
InChIKey: BLRLWMREMQUHMY-UHFFFAOYSA-N
Target: L-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RQ9
Assay: Inhibition of C-terminal 6-His tagged recombinant human IL4I1 (Gln22 to His567 residues) expressed in CHO cells using Phe/Tyr/Trp as substrate assessed as inhibition of H2O2 production measured after 240 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 353.35, ALogP 2.36, HBA 6, HBD 0, PSA 70.03, QED 0.68
Compound (SMILES): O=C(NO)c1cn(C2CCN(C(=O)Cc3ccc4ccccc4c3)CC2)nn1
InChIKey: VDICYJQVOFOYHC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.42, ALogP 1.96, HBA 6, HBD 2, PSA 100.35, QED 0.53
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1
InChIKey: LHACSBHNBCYXMS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as IFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 376.51, ALogP 2.54, HBA 7, HBD 2, PSA 102.06, QED 0.62
Compound (SMILES): C=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: RBAGUTHIQQDDMW-TXTPUJOMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 298.43, ALogP 4.25, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CN1CCc2c(c3ccccc3n2Cc2ccccc2C(=O)NCCO[N+](=O)[O-])C1
InChIKey: OVUITCZDHHCZJE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins by Ellman's method
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 408.46, ALogP 2.62, HBA 6, HBD 1, PSA 89.64, QED 0.37
Compound (SMILES): O=C(c1cccs1)c1sc(N(c2ccccc2)c2ccccc2)nc1-c1ccc(F)cc1
InChIKey: ITCJKVWKDIXCRM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 456.57, ALogP 7.71, HBA 5, HBD 0, PSA 33.2, QED 0.25
Compound (SMILES): O=C(CCl)Nc1cccc(Oc2cc(NCc3ccccc3C(F)(F)F)ncn2)c1
InChIKey: MILCJQDNBJIAAH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full-length MEK7 using JNK1 as substrate incubated for 30 mins followed by ATP addition measured after 1 hr by ADP Glo luminescent assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 436.82, ALogP 5.08, HBA 5, HBD 2, PSA 76.14, QED 0.51
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc3ccccc23)CC1
InChIKey: QBXHFWWRRACWFY-ZPGRZCPFSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 expressed in Escherichia coli BL21 assessed as inhibition constant using AL5 as substrate by continuous chromogenic assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 703.84, ALogP 4.62, HBA 6, HBD 3, PSA 137.15, QED 0.12
Compound (SMILES): Cc1cc(COCc2ccccc2)c(C=O)c(O)c1O
InChIKey: BOAJATIYWJPPFL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 272.3, ALogP 2.94, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): CCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OCC(=O)OC(C)C)c1)C(=O)CN(CC)CC
InChIKey: NVBVIVQKXUBDGB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 259.9 nM (pChEMBL 6.579999923706055)
Descriptors: MW 602.78, ALogP 5.21, HBA 9, HBD 1, PSA 115.81, QED 0.17
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)cc1
InChIKey: ODJBFBRQPGMUFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant Nek2 in presence of 50 uM ATP by ADP-Glo kinase assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 520.41, ALogP 2.73, HBA 6, HBD 1, PSA 105.14, QED 0.61
Compound (SMILES): CC1(C)COc2ccc(F)cc2CNc2ccc3ncc(n3n2)C(=O)N1
InChIKey: UQCBXWVFQJXMFC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 355.37, ALogP 2.38, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): O=C(CS)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O
InChIKey: CZDSEQUNZGMJPF-MJBXVCDLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Binding affinity to angiotensin-converting enzyme (unknown origin) assessed as inhibition constant
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 348.42, ALogP 1.16, HBA 4, HBD 3, PSA 86.71, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCSSCCN(C)C
InChIKey: UGJIZCLLARQVMA-SFHVURJKSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of fluorescent-labeled BID-BH3 peptide from His-tagged BFL-1 (unknown origin)
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 408.59, ALogP 2.27, HBA 5, HBD 3, PSA 77.23, QED 0.39
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CCCN1CCSCC1
InChIKey: KWTHSFKEXIOSOS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 2241 nM (pChEMBL 5.650000095367432)
Descriptors: MW 342.53, ALogP 4.73, HBA 4, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): C[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](O)C[C@@H]12
InChIKey: JAYZWWAPNVDMQK-NBBHSKLNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 3999.45 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C1C2Cc3c([nH]c4ccccc34)C(c3ccc4c(c3)OCO4)N2C(=O)CN1C1CCCCC1
InChIKey: CZSVZAQOYFBXEY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 457.53, ALogP 3.91, HBA 4, HBD 1, PSA 74.87, QED 0.63
Compound (SMILES): CC(C)COc1cc(C(=O)NCC(=O)O)ccc1NC(=O)c1cc(Cl)c(Cl)[nH]1
InChIKey: ZBPICFMFEFJSDY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 428.27, ALogP 3.42, HBA 4, HBD 4, PSA 120.52, QED 0.51
Compound (SMILES): O=C(/C=C/C(F)(F)F)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2O[C@H]2CCOC2)CC1
InChIKey: KNPJUTBUULNVFG-SEJWUHKESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770-N771 ins NPG mutant (unknown origin)
Measurement: IC50 = 0.817 nM (pChEMBL 9.09000015258789)
Descriptors: MW 615.41, ALogP 6.48, HBA 7, HBD 1, PSA 85.81, QED 0.19
Compound (SMILES): C[C@@H](CO)NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2cccnc2)n1
InChIKey: CSSGBPKFVJOAIZ-LBPRGKRZSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AhR (unknown origin)
Measurement: IC50 = 0.885 nM (pChEMBL 9.050000190734863)
Descriptors: MW 418.38, ALogP 3.21, HBA 6, HBD 2, PSA 97.23, QED 0.64
Compound (SMILES): O=C(Cn1cnc(C2CC2)n1)N1CCN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)C[C@H]1CO
InChIKey: DAFKTUHZZXUBLN-ZDUSSCGKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 562.5, ALogP 2.82, HBA 10, HBD 1, PSA 113.16, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)Cc2c([nH]c3ccccc23)CN([C@@H](CCCCN)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C1=O
InChIKey: TVDHJWHHMJAOCK-QOSLDAFVSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of human somatostatin receptor type 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 647.78, ALogP 0.52, HBA 7, HBD 7, PSA 212.74, QED 0.12
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2O[C@@H]2CCOC2)CC1
InChIKey: ADWXQBWYLGYCTA-GNAXCBTBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770-N771 ins NPG mutant (unknown origin)
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 604.51, ALogP 5.47, HBA 8, HBD 1, PSA 89.05, QED 0.25
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccc(Br)cc2)n1)c1ccccc1
InChIKey: COFLSICEEKWURS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 618.47, ALogP 8.15, HBA 6, HBD 1, PSA 82.45, QED 0.16
Compound (SMILES): CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](OCCCOC)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1
InChIKey: NZLOVHNRCBOONY-FTYUDISHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma (unknown origin)
Measurement: EC50 > 47000 nM (pChEMBL 4.328000068664551)
Descriptors: MW 558.69, ALogP 5.24, HBA 7, HBD 1, PSA 80.7, QED 0.33
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3cnccc3c2)CC1
InChIKey: KAVVLBDSOAFSRA-SHTZXODSSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 313.4, ALogP 2.69, HBA 4, HBD 2, PSA 75.11, QED 0.91
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NC1Cc2ccccc2C1
InChIKey: PBUKPJWEWUPZCI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Agonist activity at human mGluR7 expressed in CHO cells expressing CRE-Luc reporter gene assessed as reduction in forskolin-stimulated cAMP production preincubated for 15 mins followed by forskolin stimulation and measured after 5 hrs by luminescence based Steady glo assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 285.77, ALogP 3.17, HBA 1, HBD 1, PSA 29.1, QED 0.92
Compound (SMILES): CCCCC(c1ccc(O)c(O)c1)c1cc(=O)c2c(O)cccc2o1
InChIKey: GSVFGOIZNJRTNX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp using ATP substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.38, ALogP 4.23, HBA 5, HBD 3, PSA 90.9, QED 0.6
Compound (SMILES): O=C1c2cccc(-c3cccnc3)c2CCN1Cc1ccccc1
InChIKey: MABJKNSUXHOECB-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Displacement of [3H]spermidine trihydrochloride from N-terminal 6his tagged TEV fused human DHPS expressed in Escherichia coli BL21 (DE3) incubated for 120 mins in the presence of 14 uM NAD+ by radiometric assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 314.39, ALogP 3.95, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): Cn1c2ccccc2c2cc[n+](-c3ccc(Cl)cc3)cc21
InChIKey: AYDVADIGEZQAHF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 293.78, ALogP 4.26, HBA 1, HBD 0, PSA 8.81, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1CCCCCc1ccccc1C(=O)O)c1ccc(Cl)c(Cl)c1
InChIKey: WAESGUYRDQEZKP-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 456.37, ALogP 6.9, HBA 2, HBD 2, PSA 66.4, QED 0.34
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ncccc3C)cc2)nc2cnccc12)C(N)=O
InChIKey: FHWBYMRBWPGYDL-HXUWFJFHSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 422.49, ALogP 4.21, HBA 6, HBD 2, PSA 117.58, QED 0.48
Compound (SMILES): N[C@@H](CC/C=C/B(O)O)C(=O)O
InChIKey: PZHKTUVCRZTDBK-FYTLMZHYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07824
Assay: Inhibition of rat liver arginase using L-arginine as substrate incubated for 10 mins followed by substrate addition by scintillation counting analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 172.98
Compound (SMILES): C[C@H]1CCC[C@H]1n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: ZUVPRDWNBVOFCM-XJKSGUPXSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 405.52, ALogP 1.99, HBA 7, HBD 1, PSA 97.19, QED 0.84
Compound (SMILES): C[C@]12CC[C@H]3[C@@H]([C@@H]4C[C@@H]4C4=CCCC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: BXLSTAKYLXUMBB-YNVMMVBGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 2697.74 nM (pChEMBL 5.570000171661377)
Descriptors: MW 286.46, ALogP 4.56, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): [2H]C([2H])(Oc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cc(O)cc4ccc(F)c(C#C)c34)c(F)c2n1)[C@@]12CCCN1C[C@]([2H])(F)C2
InChIKey: SCLLZBIBSFTLIN-HYHLZPTNSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction incubated for 3 hrs by HTRF analysis
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 600.65, ALogP 4.71, HBA 8, HBD 2, PSA 86.64, QED 0.32
Compound (SMILES): Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=NC2
InChIKey: LVBAGZIAQBWUJP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated ligand incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 308.77, ALogP 4.65, HBA 3, HBD 0, PSA 38.39, QED 0.66
Compound (SMILES): C[C@@H](CC(=O)N1CCC(O)(Cn2cnc3cc(NC(=O)CCN4CCN(C)CC4)ccc3c2=O)CC1)c1ccccc1
InChIKey: QLBYDWATOPNXBG-DEOSSOPVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 574.73, ALogP 2.52, HBA 8, HBD 2, PSA 111.01, QED 0.4
Compound (SMILES): CC1=CC(C)=[N+]2C1=C(c1ccc(OCCn3cc(CCCCOc4cc(C(=O)O)nc5c(C)c6nc(C(=O)O)cc(O)c6cc45)nn3)cc1)c1nc(C)cn1[B-]2(F)F
InChIKey: OZMINXGQAXYZSF-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR-35 in human HT-29 cells by DMR assay
Measurement: EC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 790.59
Compound (SMILES): CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(F)c(F)cc4n3)o2)cc1
InChIKey: VCYGJCFDLVPRGA-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 53980 nM (pChEMBL 4.269999980926514)
Descriptors: MW 407.42, ALogP 6.48, HBA 3, HBD 1, PSA 63.33, QED 0.4
Compound (SMILES): O=C(c1cccc(-c2n[nH]c3ncc(Cc4cc(F)ccc4F)cc23)c1)N1CCNCC1
InChIKey: UPVKPONFJYJZOZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate in presence of ATP incubated for 30 mins by HTRF KinEASE assay
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 433.46, ALogP 3.54, HBA 4, HBD 2, PSA 73.91, QED 0.52
Compound (SMILES): CCc1c(-c2cccc3nn(C)cc23)cnc(N)c1-c1ccc(O)cc1
InChIKey: UZLQEHOMOMNUQA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 344.42, ALogP 4.15, HBA 5, HBD 2, PSA 76.96, QED 0.59
Compound (SMILES): CC(=O)C1CCN(CCCOc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](N4CCCC4)CC[C@@H]23)CC1
InChIKey: JZHDMAKZPRQFAR-KQLGDFJMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of imetit-stimulation ERK1/2 phosphorylation by ELISA analysis
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 492.75, ALogP 6.08, HBA 4, HBD 0, PSA 32.78, QED 0.43
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cncc(NC[C@H](O)c4ccccc4)c3)cc12)c1ccccc1
InChIKey: OSTSMXLBOZDZHJ-VWLOTQADSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 449.51, ALogP 5.02, HBA 5, HBD 4, PSA 102.93, QED 0.28
Compound (SMILES): Cn1c(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc(-c2ccccc2)c1C(=O)NC1CCCCC1
InChIKey: YOHLTWMPXNQOAA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 554.57, ALogP 6.21, HBA 5, HBD 1, PSA 53.4, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: HLUXTGTURXBMGU-DCBLBBIQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1090.35
Compound (SMILES): CNCc1cc(F)c(-c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)c(OC)c1
InChIKey: GUUQXMDBAHSFGF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (unknown origin) in presence of ATP
Measurement: IC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 366.4, ALogP 2.89, HBA 6, HBD 2, PSA 80.65, QED 0.57
Compound (SMILES): Fc1ccc([C@H]2c3ccccc3CCN2C2=NC[C@@H](C3CNC3)O2)cc1
InChIKey: GRNAPJNONDNEMN-PMACEKPBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 351.43, ALogP 2.75, HBA 4, HBD 1, PSA 36.86, QED 0.9
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(Cn2ccnc2)cc1OC
InChIKey: CDURUMYRHZUMBX-IBGZPJMESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at recombinant human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 424.55, ALogP 3.17, HBA 8, HBD 3, PSA 111.11, QED 0.43
Compound (SMILES): O=C(Nc1cc(-c2ccc3ncn(Cc4ccccc4)c3c2)[nH]n1)c1ccccc1
InChIKey: LTSXCVKRDAAENQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3-ITD mutant preincubated with enzyme for 20 mins followed by [gamma-33P]ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 393.45, ALogP 4.73, HBA 4, HBD 2, PSA 75.6, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cn(CC(O)CN3CCc4ccccc4C3)nn2)c1
InChIKey: BKAFOCQEOFQHLA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 human PRMT5 using [3H]-SAM as substrate by radioactive methylation assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 379.42, ALogP 2.27, HBA 7, HBD 1, PSA 97.32, QED 0.52
Compound (SMILES): CCc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@@H]2CCO)n1
InChIKey: WYHMARFYRUASMT-ZDUSSCGKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 564.52, ALogP 2.89, HBA 10, HBD 1, PSA 113.16, QED 0.44
Compound (SMILES): Cc1n[nH]c2cc(N(C(=O)NCCCn3cncc3C)C3CCN(C)CC3)ccc12
InChIKey: LYQHVVGFRKRTBI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using L-glutamine-7-amido-4-methylcoumarin as substrate incubated for 10 mins in presence of pyroglutamyl peptidase by fluorometry analysis
Measurement: IC50 = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 409.54, ALogP 3.08, HBA 5, HBD 2, PSA 82.08, QED 0.61
Compound (SMILES): COc1ccc2c(c1)CN(c1nccc(Nc3ccc(-c4ccncc4)cc3)n1)C2
InChIKey: IWWPOKDCCFPYFJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using KKRPQRRYSNVF as substrate preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in presence of ATP by Z'-LYTE fluorescence plate reader assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 395.47, ALogP 4.81, HBA 6, HBD 1, PSA 63.17, QED 0.52
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@@H](O)COC[C@@H](Cc2ccccc2)NC(=O)c2ccncc2)CC1
InChIKey: JEJVZDGRLIYMOS-KAYWLYCHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 29760 nM (pChEMBL 4.53000020980835)
Descriptors: MW 499.62, ALogP 2.49, HBA 7, HBD 2, PSA 101.72, QED 0.42
Compound (SMILES): COc1cc(C2Nc3ccccc3C(=O)N2Nc2ccccc2)ccc1OCc1cn(CC(=O)Nc2ccc([N+](=O)[O-])cc2)nn1
InChIKey: KVZXKUXGHPDZTB-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl glucopyranoside as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by spectrophotometer assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 620.63, ALogP 5.01, HBA 11, HBD 3, PSA 165.78, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)NCC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: XQHJXJQTISXXLL-CJKOIZGMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 945.19, ALogP -1.79, HBA 12, HBD 13, PSA 361.8, QED 0.03
Compound (SMILES): Cc1ncc(-c2nc3c(OC4(C)CC4)nc(Nc4cnn([C@@H]5C[C@H]6C[C@@H]5CN6C)c4)nc3cc2F)cn1
InChIKey: REFNAHFTYXTJKI-FQELHTAISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 501.57, ALogP 4.07, HBA 10, HBD 1, PSA 106.77, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)nc(CCc1coc3ccccc3c1=O)n2Cc1nccs1
InChIKey: RRKHDAGXMCWGFS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 401.49, ALogP 4.74, HBA 6, HBD 0, PSA 60.92, QED 0.43
Compound (SMILES): CSC1NN=C(c2cc(F)ccc2NC(=O)c2ccc(F)cc2)C(=O)N1
InChIKey: IPVKCCHTKRNULB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/cyclin E (unknown origin)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 376.39, ALogP 2.29, HBA 5, HBD 3, PSA 82.59, QED 0.76
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4c(=O)n(C5C=CCCC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: AVRXPWHNFRJKJJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 539.68, ALogP 5.04, HBA 9, HBD 2, PSA 101.1, QED 0.33
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)c1cccc(C#N)c1
InChIKey: AQGBWBMWWNRWNU-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 462.57, ALogP 4.48, HBA 4, HBD 1, PSA 76.44, QED 0.71
Compound (SMILES): O=C1C(c2ccccc2)CCN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIKey: LDRICZIGBXSIDD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 381.44, ALogP 4.11, HBA 3, HBD 1, PSA 66.06, QED 0.58
Compound (SMILES): C=CCOc1c(CNn2cnnc2O)cccc1OC
InChIKey: ULWYKBXMZDRYQX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin ) by Alphascreen assay
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 276.3, ALogP 1.3, HBA 7, HBD 2, PSA 81.43, QED 0.74
Compound (SMILES): CCCCCCCCOc1ccc2cc(-c3noc([C@@H]4[C@@H](O)CCN4C(=N)N)n3)ccc2c1
InChIKey: JBIOQXBDQQFDRE-VXKWHMMOSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CI15
Assay: Inhibition of recombinant mouse SphK1 expressed in baculovirus infected Sf9 cells using D-erythro-sphingosine and [gamma-32P]ATP as substrate incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.57, ALogP 4.63, HBA 6, HBD 3, PSA 121.49, QED 0.23
Compound (SMILES): CN1N=C2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(=O)C(F)(F)F)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H]1c1ccccc1
InChIKey: LRXSUPQRZRRVHK-OAQOGCDRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 5807.64 nM (pChEMBL 5.239999771118164)
Descriptors: MW 502.62, ALogP 6.77, HBA 4, HBD 0, PSA 41.9, QED 0.42
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(CCNC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc(OC)c1OC
InChIKey: FDSDNMJXILQXBF-QNGOZBTKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by ELISA assay
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 567.62, ALogP 3.37, HBA 10, HBD 2, PSA 133.13, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)ccc3c(C(C)(C)C)cccc23)cc1
InChIKey: FOTKISDMFBTXGP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 518.64, ALogP 5.66, HBA 5, HBD 2, PSA 95.94, QED 0.24
Compound (SMILES): CC(O)(CCCc1ccc(Cl)cc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: IGMLUAMDKSQSBB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 435.95, ALogP 5.43, HBA 3, HBD 2, PSA 60.77, QED 0.54
Compound (SMILES): Cn1c(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc(-c2ccccc2)c1C(=O)NCc1ccccc1
InChIKey: RDAMHUJTGOWZOX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 562.55, ALogP 6.08, HBA 5, HBD 1, PSA 53.4, QED 0.27
Compound (SMILES): CCCNC(=O)[C@H](CNC(=O)Cn1cc(C(N)=O)c(=O)[nH]c1=O)NC(=O)CCc1nc(-c2cccnc2)no1
InChIKey: WGTNFHHLZQGSEM-HNNXBMFYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of GST-SIRT6 (unknown origin) assessed as deacetylation reaction demyristoylation assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 541.53, ALogP -2.16, HBA 11, HBD 5, PSA 237.06, QED 0.16
Compound (SMILES): Cc1cccc(-c2nc3cc(NC(=O)c4cc(C(=O)NCc5ccc(F)c(F)c5)c(F)cc4Cl)ccc3o2)c1
InChIKey: XBJNVKSFYGKANY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at GST tagged human PPARgamma LBD (231 to 505 residues) expressed in Escherichia coli BL21(DE3) assessed as recruitment of fluorescein labeled corepressor NCOR2 Smrt-ID2 peptide to PPARgamma LBD incubated for 24 hrs by LanthaScreen TR-FRET assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 549.94, ALogP 7.06, HBA 4, HBD 2, PSA 84.23, QED 0.24
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc4ncn(-c5c(Cl)cccc5Cl)c(=O)c4cn3)cc2)CC1
InChIKey: SBQVNBMXMWFJIL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 495.41, ALogP 4.97, HBA 7, HBD 1, PSA 66.29, QED 0.42
Compound (SMILES): COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCCCC1
InChIKey: VXXSVMYETJWPJF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 586.74, ALogP 3.98, HBA 9, HBD 1, PSA 115.81, QED 0.23
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(NC(=O)CNC(=O)OC(C)(C)C)cc1
InChIKey: SCVXZOOPDYIXHB-SQQOACJHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Abz-NF-6 as substrate assessed as inhibition constant measured every 2 mins for 20 mins by fluorescence based ELISA analysis
Measurement: Ki = 310.37 nM (pChEMBL 6.510000228881836)
Descriptors: MW 704.84, ALogP 3.26, HBA 10, HBD 4, PSA 181.83, QED 0.23
Compound (SMILES): Cc1c(C(=O)N[C@H](C(=O)O)C(C)C)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1Cl
InChIKey: LKMNYDSVDXTNLY-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat brain membrane CB1 receptor assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 3433 nM (pChEMBL 5.460000038146973)
Descriptors: MW 469.76, ALogP 4.77, HBA 5, HBD 2, PSA 89.15, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)C(C)C
InChIKey: USVVUNOXBJIPGI-CKUVVLRUSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Competitive binding affinity to full length wild type MLL (unknown origin)
Measurement: Kd > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 1901.15
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=N/OCc1ccc(S(N)(=O)=O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
InChIKey: UJZALQXINYORAO-MIIQBLTRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as Ki by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1199.32
Compound (SMILES): C[C@@]1(O)CCC[C@H]1n1c(=O)c(CC(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: GUFBYMCWKSZUBS-IIBYNOLFSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 485.56, ALogP 1.91, HBA 8, HBD 2, PSA 117.42, QED 0.64
Compound (SMILES): Cc1ccccc1CC(=O)N1CCC(O)(c2cccc(O)c2)C(CN(C)C)C1
InChIKey: PBDPQNYBBXZGBB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubated for 90 mins by scintillation method
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 382.5, ALogP 2.54, HBA 4, HBD 2, PSA 64.01, QED 0.83
Compound (SMILES): CC(=O)N(CN1C(=O)/C(=C\c2nnc(-c3ccc(-c4ccncc4)cc3)s2)c2ccccc21)C1C(c2ccc(O)cc2)=NNC1S
InChIKey: CDYJZPBAXXLNTJ-IMRQLAEWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) at 0.1 uM
Measurement: IC50 = 71120 nM (pChEMBL 4.150000095367432)
Descriptors: MW 645.77, ALogP 5.3, HBA 10, HBD 3, PSA 123.91, QED 0.16
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(C2OC[C@@H](O)[C@@H]([C@H](O)C[S@+]3C[C@@H](O)[C@H](O)[C@H]3CO)O2)cc1
InChIKey: OEHZQVWXEWULQX-UWLLEWQTSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of sucrase in rat small intestinal brush border membrane vesicles using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 418.44, ALogP -1.55, HBA 9, HBD 5, PSA 162.75, QED 0.21
Compound (SMILES): CCc1c(C(=O)N[C@@H](CCC2CC2)C(=O)Nc2ccc(C#N)cc2)[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: VYOZHHZBEFUPBN-FQEVSTJZSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 460.58, ALogP 4.53, HBA 4, HBD 3, PSA 114.85, QED 0.54
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc(Cl)cc2)c2noc(CCO)n2)cc1
InChIKey: WQKNMFDTDNNOOC-KRWDZBQOSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK293 cells assessed as increase in calcium flux incubated for 45 mins by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 416.87, ALogP 3.37, HBA 6, HBD 3, PSA 109.51, QED 0.52
Compound (SMILES): NCc1ccc(Cn2ccc3cc(C(N)=O)cnc32)cc1
InChIKey: MIOHMKDSCXKJEP-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 280.33, ALogP 1.64, HBA 4, HBD 2, PSA 86.93, QED 0.76
Compound (SMILES): CC(=O)Nc1cn2nc(-c3cnc(Cl)c(NS(=O)(=O)N4CCOCC4)c3)ccc2n1
InChIKey: UCXPQJNZIRTUGH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 451.9, ALogP 1.39, HBA 8, HBD 2, PSA 130.82, QED 0.56
Compound (SMILES): Cc1ccncc1Cn1c(=O)c2cncn2c2ccccc21
InChIKey: TWLGAAXWYXTXLT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of flumazenil from alpha5 GABAA receptor (unknown origin)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 290.33, ALogP 2.4, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4cc(CO)on4)CC[C@@H]32)C1
InChIKey: WQANJTALVHXWJH-SFXVUFDXSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of human GABAA alpha1beta2gamma2 receptor expressed in Xenopus laevis oocytes by two-microelectrode voltage-clamp assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 387.56, ALogP 5.04, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): CC(C)(O)c1ccc(-c2cn3c(CO)ccc3c(=O)[nH]2)cc1
InChIKey: XPFCXDCYIAOOBE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 298.34, ALogP 2.01, HBA 4, HBD 3, PSA 77.73, QED 0.69
Compound (SMILES): Nc1cnc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C4)n2)cn1
InChIKey: XGFVOKJJQCQLJX-TYUFSLCMSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of recombinant N-terminal GST-tagged human DLK (9 to 111 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 351.41, ALogP 1.09, HBA 8, HBD 1, PSA 93.29, QED 0.88
Compound (SMILES): Cc1onc(-c2ccccc2)c1/C=C/c1ccc(CNC(=O)C(C)S)cc1
InChIKey: DGOYOCWNRBRVGP-OUKQBFOZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full length recombinant HDAC1 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.5, ALogP 4.75, HBA 4, HBD 2, PSA 55.13, QED 0.61