lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(O/N=C(\C(=O)N[C@H]1CON(C2(C(=O)O)C[C@@H](NC(=O)c3cc(=O)c(O)cn3O)C(=O)O2)C1=O)c1csc(N)n1)C(=O)O
InChIKey: REGJNQQIMGOTAR-SJISUBQXSA-N
Target: Penicillin-binding protein 1A (SINGLE PROTEIN), Pseudomonas aeruginosa PAO1
UniProt: Q07806
Assay: Displacement of fluorescent Bocillin FL from N-terminal His tagged Pseudomonas aeruginosa PAO1 PBP1a (residues 36 to 822) expressed in Escherichia coli BL21 (Gold cells)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 653.54, ALogP -2.8, HBA 17, HBD 7, PSA 311.6, QED 0.06
Compound (SMILES): CC(C)(O/N=C(\C(=O)N[C@H]1CON(C2(C(=O)O)C[C@H](NC(=O)c3cc(=O)c(O)cn3O)C(=O)O2)C1=O)c1csc(N)n1)C(=O)O
InChIKey: REGJNQQIMGOTAR-BWYJCOHISA-N
Target: Penicillin-binding protein 1A (SINGLE PROTEIN), Pseudomonas aeruginosa PAO1
UniProt: Q07806
Assay: Displacement of fluorescent Bocillin FL from N-terminal His tagged Pseudomonas aeruginosa PAO1 PBP1a (residues 36 to 822) expressed in Escherichia coli BL21 (Gold cells)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 653.54, ALogP -2.8, HBA 17, HBD 7, PSA 311.6, QED 0.06
Compound (SMILES): CC(C)(O/N=C(\C(=O)N[C@H]1CON(C2(C(=O)O)C[C@H](N3C(=O)c4cc(O)c(O)cc4C3=O)C(=O)O2)C1=O)c1csc(N)n1)C(=O)O
InChIKey: JIGNDUNBKKQBKB-OIANMIDYSA-N
Target: Penicillin-binding protein 1A (SINGLE PROTEIN), Pseudomonas aeruginosa PAO1
UniProt: Q07806
Assay: Displacement of fluorescent Bocillin FL from N-terminal His tagged Pseudomonas aeruginosa PAO1 PBP1a (residues 36 to 822) expressed in Escherichia coli BL21 (Gold cells)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 662.55, ALogP -1.63, HBA 16, HBD 6, PSA 297.88, QED 0.06
Compound (SMILES): CC(=O)O/N=C1C(=C2/C(=O)Nc3c(Br)cccc32)/Nc2ccccc2/1
InChIKey: GSXNABRCKCRBSO-YCCAXDBOSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.22, ALogP 3.51, HBA 5, HBD 2, PSA 79.79, QED 0.44
Compound (SMILES): O=C1Nc2c(Cl)cccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: FVVYATOWQXNKDP-FQJRYBMTSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO assessed as product formation by cell-free assay relative to control
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 311.73, ALogP 3.31, HBA 4, HBD 3, PSA 73.72, QED 0.4
Compound (SMILES): O=C1Nc2c(F)cccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: BOIJNMYEWBACOV-FQJRYBMTSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO assessed as product formation by cell-free assay relative to control
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 295.27, ALogP 2.79, HBA 4, HBD 3, PSA 73.72, QED 0.4
Compound (SMILES): COc1cccc(NC[C@@H](F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)n1
InChIKey: GAQWKARFCURWKO-OAHLLOKOSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Inhibition of TSPO (unknown origin)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 507.2, ALogP 6.17, HBA 4, HBD 1, PSA 39.08, QED 0.34
Compound (SMILES): COc1cccc(NC[C@H](F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)n1
InChIKey: GAQWKARFCURWKO-HNNXBMFYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 507.2, ALogP 6.17, HBA 4, HBD 1, PSA 39.08, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
InChIKey: INTCXWZCSRBNOQ-HKTCIEFVSA-N
Target: Isoleucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00956
Assay: Inhibition of purified Escherichia coli BL21 (DE3) ileRS incubated for 10 mins in presence of 14C-labeled isoleucine by radiolabel transfer assay
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 435.46, ALogP -2.8, HBA 12, HBD 5, PSA 209.09, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: RNCXPYJJFGBKKO-HKTCIEFVSA-N
Target: Isoleucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00956
Assay: Inhibition of purified Escherichia coli BL21 (DE3) ileRS incubated for 10 mins in presence of 14C-labeled isoleucine by radiolabel transfer assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 436.44, ALogP -3.09, HBA 11, HBD 5, PSA 203.04, QED 0.28
Compound (SMILES): O=Cc1c(O)ccc2ccccc12
InChIKey: NTCCNERMXRIPTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 = 9732 nM (pChEMBL 5.010000228881836)
Descriptors: MW 172.18, ALogP 2.36, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): NS(=O)(=O)c1cccs1
InChIKey: KTFDYVNEGTXQCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 163.22, ALogP 0.4, HBA 3, HBD 1, PSA 60.16, QED 0.65
Compound (SMILES): O=S(=O)(NCc1c(O)ccc2ccccc12)c1cccs1
InChIKey: SFQCDSJNSBEWPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 319.41, ALogP 3.09, HBA 4, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): COC(=O)c1cccc(-c2ccc3c(C=O)c(O)ccc3c2)c1
InChIKey: WXSWAZIIQXYJAM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 306.32, ALogP 3.81, HBA 4, HBD 1, PSA 63.6, QED 0.59
Compound (SMILES): COc1ccc2ccccc2c1C=O
InChIKey: YIQGLTKAOHRZOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 186.21, ALogP 2.66, HBA 2, HBD 0, PSA 26.3, QED 0.67
Compound (SMILES): O=Cc1cccc2ccccc12
InChIKey: SQAINHDHICKHLX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 156.18, ALogP 2.65, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): C=CCOC(=O)N1CCc2c(c(=O)oc3c(C=O)c(O)ccc23)C1
InChIKey: AJVORVVPJIMZHX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 329.31, ALogP 1.99, HBA 6, HBD 1, PSA 97.05, QED 0.53
Compound (SMILES): C=CCOC(=O)N1CCc2c(c(=O)oc3c(CO)c(O)ccc23)C1
InChIKey: FGFNZDKQPAEEPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 331.32, ALogP 1.67, HBA 6, HBD 2, PSA 100.21, QED 0.66
Compound (SMILES): C=CCOC(=O)N1CCc2c(c(=O)oc3c(CCl)c(O)ccc23)C1
InChIKey: UBYAMESGUWGDHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.77, ALogP 2.92, HBA 5, HBD 1, PSA 79.98, QED 0.52
Compound (SMILES): C=CCOC(=O)N1CCc2c(c(=O)oc3c(C4OCCCO4)c(O)ccc23)C1
InChIKey: MKZNAPZHGSOKRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 = 3051 nM (pChEMBL 5.519999980926514)
Descriptors: MW 387.39, ALogP 2.61, HBA 7, HBD 1, PSA 98.44, QED 0.64
Compound (SMILES): C=CCOC(=O)N1CCc2c(c(=O)oc3c(C4SCCCS4)c(O)ccc23)C1
InChIKey: DWSLMEUOGIKYLG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 = 16210 nM (pChEMBL 4.789999961853027)
Descriptors: MW 419.52, ALogP 4.05, HBA 7, HBD 1, PSA 79.98, QED 0.59
Compound (SMILES): C=CCOC(=O)N1CCc2c(c(=O)oc3c(C=O)c(OC)ccc23)C1
InChIKey: JROXCWCPFHJREK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 343.34, ALogP 2.29, HBA 6, HBD 0, PSA 86.05, QED 0.48
Compound (SMILES): C=CCOC(=O)N1CCc2c(c(=O)oc3c(C=O)c(OCc4ccccc4)ccc23)C1
InChIKey: QCBIQHBPMMAKSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.43, ALogP 3.87, HBA 6, HBD 0, PSA 86.05, QED 0.34
Compound (SMILES): O=c1oc2c(C3OCCCO3)c(O)ccc2c2c1CNCC2
InChIKey: UYYMWNUDIOPESF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 303.31, ALogP 1.58, HBA 6, HBD 2, PSA 80.93, QED 0.78
Compound (SMILES): CC(=O)N1CCc2c(c(=O)oc3c(C=O)c(O)ccc23)C1
InChIKey: DHQDPSLAJHRADD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 287.27, ALogP 1.22, HBA 5, HBD 1, PSA 87.82, QED 0.63
Compound (SMILES): CN1CCc2c(c(=O)oc3c(C=O)c(O)ccc23)C1
InChIKey: AIQJUHLNDAWJNC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 259.26, ALogP 1.3, HBA 5, HBD 1, PSA 70.75, QED 0.62
Compound (SMILES): O=Cc1c(O)ccc2c3c(c(=O)oc12)CN(Cc1ccccc1)CC3
InChIKey: QYLNBQAISALMNC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 335.36, ALogP 2.87, HBA 5, HBD 1, PSA 70.75, QED 0.59
Compound (SMILES): O=Cc1c(O)ccc2c3c(c(=O)oc12)CN(Cc1ccc(F)cc1)CC3
InChIKey: VFQPNDDYOSJRIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 353.35, ALogP 3.01, HBA 5, HBD 1, PSA 70.75, QED 0.58
Compound (SMILES): C=C(C)CN1CCc2c(c(=O)oc3c(C=O)c(O)ccc23)C1
InChIKey: YBWUCJWFBYAVCY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 299.33, ALogP 2.25, HBA 5, HBD 1, PSA 70.75, QED 0.53
Compound (SMILES): N=C(N)N1CCc2c(c(=O)oc3c(C=O)c(O)ccc23)C1
InChIKey: YPBDMIVAGFLWPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 287.27, ALogP 0.56, HBA 5, HBD 3, PSA 120.62, QED 0.3
Compound (SMILES): C=CCOC(=O)N1CCc2c(c(=O)oc3c(C=O)c(OCOC)ccc23)C1
InChIKey: YTGZNBVXXCPOIX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.36, ALogP 2.27, HBA 7, HBD 0, PSA 95.28, QED 0.33
Compound (SMILES): C=CCOC(=O)N1CCc2c(c(=O)oc3c(C(C)=O)c(O)ccc23)C1
InChIKey: NPQCSLDFJZDGTC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 343.34, ALogP 2.38, HBA 6, HBD 1, PSA 97.05, QED 0.52
Compound (SMILES): C=CCOC(=O)N1CCc2c(c(=O)oc3c(/C=C/C(=O)OCC)c(O)ccc23)C1
InChIKey: FAIBBTYZEZBWKU-SOFGYWHQSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 = 1718 nM (pChEMBL 5.760000228881836)
Descriptors: MW 399.4, ALogP 2.76, HBA 7, HBD 1, PSA 106.28, QED 0.36
Compound (SMILES): C=CCOC(=O)N1CCc2c(c(=O)oc3c(/C=C/S(C)(=O)=O)c(O)ccc23)C1
InChIKey: WYERFLMCNLUHCY-JXMROGBWSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.43, ALogP 2.19, HBA 7, HBD 1, PSA 114.12, QED 0.61
Compound (SMILES): C=CCOC(=O)N1CCc2c(c(=O)oc3c(C(=O)O)c(O)ccc23)C1
InChIKey: KSACDTSKVOYZTP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 = 4109 nM (pChEMBL 5.389999866485596)
Descriptors: MW 345.31, ALogP 1.88, HBA 6, HBD 2, PSA 117.28, QED 0.64
Compound (SMILES): C=CCOC(=O)N1CCc2c(c(=O)oc3c(C(=O)OC)c(O)ccc23)C1
InChIKey: VVCAHAKYZRZHMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 = 5644 nM (pChEMBL 5.25)
Descriptors: MW 359.33, ALogP 1.97, HBA 7, HBD 1, PSA 106.28, QED 0.51
Compound (SMILES): C=CCOC(=O)N1CCc2c(c(=O)oc3c(C(=O)N(C)OC)c(O)ccc23)C1
InChIKey: ABWRVRAEYGSBEN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.38, ALogP 1.81, HBA 7, HBD 1, PSA 109.52, QED 0.48
Compound (SMILES): C=CCOC(=O)NCc1cc(=O)oc2c(C=O)c(O)ccc12
InChIKey: KRGAFFCMKZHMJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 303.27, ALogP 1.72, HBA 6, HBD 2, PSA 105.84, QED 0.49
Compound (SMILES): C=CCOC(=O)NCCc1cc(=O)oc2c(C=O)c(O)ccc12
InChIKey: WLPMEQDSXQEJIP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 317.3, ALogP 1.77, HBA 6, HBD 2, PSA 105.84, QED 0.48
Compound (SMILES): C=CCOC(=O)NCCCc1cc(=O)oc2c(C=O)c(O)ccc12
InChIKey: KQVNKJFKBRITEO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 331.32, ALogP 2.16, HBA 6, HBD 2, PSA 105.84, QED 0.35
Compound (SMILES): C=CCOC(=O)NCCCCc1cc(=O)oc2c(C=O)c(O)ccc12
InChIKey: KTWUJSNNFLXRRL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 345.35, ALogP 2.55, HBA 6, HBD 2, PSA 105.84, QED 0.33
Compound (SMILES): C=CCOC(=O)N1CCCc2c(c(=O)oc3c(C=O)c(O)ccc23)C1
InChIKey: VJQYOVRGTPQRNA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 343.34, ALogP 2.38, HBA 6, HBD 1, PSA 97.05, QED 0.52
Compound (SMILES): C=CCOC(=O)N1CCCCc2c(c(=O)oc3c(C=O)c(O)ccc23)C1
InChIKey: QLXJRUHYMGPSSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 357.36, ALogP 2.77, HBA 6, HBD 1, PSA 97.05, QED 0.52
Compound (SMILES): Cc1cs/c(=N\C2CCCCC2)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: RGGFUBMUOVFZEF-LDRVEFRDSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled MCL1 (unknown origin) after 5 mins by fluorescence polarization assay
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 347.44, ALogP 3.09, HBA 7, HBD 3, PSA 90.34, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1cc(SCC(=O)O)c(O)c2ccccc12
InChIKey: BFYXRLSWPIICCT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 74920 nM (pChEMBL 4.119999885559082)
Descriptors: MW 327.38, ALogP 2.09, HBA 5, HBD 3, PSA 103.7, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: OPOQSWDNJPCXKP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 445.56, ALogP 4.82, HBA 5, HBD 3, PSA 103.7, QED 0.37
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2cccc(Br)c2)c2ccccc2c1O
InChIKey: QRNTXTIRONJKOT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 468.35, ALogP 4.29, HBA 5, HBD 3, PSA 103.7, QED 0.37
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccccc2Br)c2ccccc2c1O
InChIKey: OPNBHESGDUNSCO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 468.35, ALogP 4.29, HBA 5, HBD 3, PSA 103.7, QED 0.37
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2cc3ccccc3s2)c2ccccc2c1O
InChIKey: QANMHVCREHLFPI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 445.54, ALogP 4.74, HBA 6, HBD 3, PSA 103.7, QED 0.29
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2c1O
InChIKey: WDSIRVXGKDXLAU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 465.55, ALogP 5.19, HBA 5, HBD 3, PSA 103.7, QED 0.26
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2cccc(-c3ccccc3)c2)c2ccccc2c1O
InChIKey: LBXNABMPJYFQLL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 465.55, ALogP 5.19, HBA 5, HBD 3, PSA 103.7, QED 0.26
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccccc2-c2ccccc2)c2ccccc2c1O
InChIKey: RXYYPYDPEDTDSR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 465.55, ALogP 5.19, HBA 5, HBD 3, PSA 103.7, QED 0.26
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc2c1O
InChIKey: NZJRLTZEJDEFLT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 500, ALogP 5.84, HBA 5, HBD 3, PSA 103.7, QED 0.22
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c2ccccc2c1O
InChIKey: KLSYTKGODWWAFP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 501.53, ALogP 5.47, HBA 5, HBD 3, PSA 103.7, QED 0.23
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc2c1O
InChIKey: CTGZINWTGVOSRK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 481.55, ALogP 5.32, HBA 6, HBD 3, PSA 112.93, QED 0.23
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)c2ccccc2c1O
InChIKey: QZODJHCTWWKMRV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 499.54, ALogP 5.45, HBA 6, HBD 3, PSA 112.93, QED 0.22
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)N2CCN(c3ccccc3)CC2)c2ccccc2c1O
InChIKey: IAZITAFETOAICY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 473.58, ALogP 3.2, HBA 6, HBD 3, PSA 110.18, QED 0.36
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)ccc1O
InChIKey: URTKEYIRDAGPPX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.29, ALogP 3.13, HBA 5, HBD 3, PSA 103.7, QED 0.49
Compound (SMILES): O=C(O)CSc1cc(NC(=O)c2ccc(Br)cc2)c2ccccc2c1O
InChIKey: WGECEUMJFKYEIB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 40180 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.3, ALogP 4.74, HBA 4, HBD 3, PSA 86.63, QED 0.4
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)Cc2ccc(Cl)cc2)c2ccccc2c1O
InChIKey: KWOGXXULKCPPGD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 437.93, ALogP 4.32, HBA 5, HBD 3, PSA 103.7, QED 0.38
Compound (SMILES): O=C(O)CSc1cc(CNS(=O)(=O)c2ccccc2)c2ccccc2c1O
InChIKey: VCEMSHYQQJQCOX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 64750 nM (pChEMBL 4.190000057220459)
Descriptors: MW 403.48, ALogP 3.2, HBA 5, HBD 3, PSA 103.7, QED 0.52
Compound (SMILES): O=C(O)CSc1cc(NC(=O)Cc2ccc(Cl)cc2)c2ccccc2c1O
InChIKey: WXCKSSLPEMHARN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 12530 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.87, ALogP 4.56, HBA 4, HBD 3, PSA 86.63, QED 0.42
Compound (SMILES): O=C(O)CSc1cc(NC(=O)Cc2ccccc2)c2ccccc2c1O
InChIKey: VYYAFYBWFONMEO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 59350 nM (pChEMBL 4.230000019073486)
Descriptors: MW 367.43, ALogP 3.9, HBA 4, HBD 3, PSA 86.63, QED 0.45
Compound (SMILES): O=S(=O)(Nc1ccc(O)c2ccccc12)c1ccccc1
InChIKey: AJVUJXJDOGXUDS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 299.35, ALogP 3.35, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): CCCCSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
InChIKey: YCXBNJDYIGCSJB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 466.42, ALogP 6, HBA 4, HBD 2, PSA 66.4, QED 0.25
Compound (SMILES): COC(=O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
InChIKey: QLSXXJFXFWMFJW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 482.38, ALogP 4.37, HBA 6, HBD 2, PSA 92.7, QED 0.31
Compound (SMILES): NC(=O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
InChIKey: WBAIUBIBYMOTDJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 467.37, ALogP 3.69, HBA 5, HBD 3, PSA 109.49, QED 0.38
Compound (SMILES): O=S(=O)(Nc1cc(CCCO)c(O)c2ccccc12)c1ccc(Br)cc1
InChIKey: OJGLDMMTNKAYFE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 436.33, ALogP 4.03, HBA 4, HBD 3, PSA 86.63, QED 0.51
Compound (SMILES): O=S(=O)(Nc1cc(CCCCO)c(O)c2ccccc12)c1ccc(Br)cc1
InChIKey: IVXYVHZTAHOSLF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 450.35, ALogP 4.42, HBA 4, HBD 3, PSA 86.63, QED 0.37
Compound (SMILES): O=S(=O)(Nc1cc(SCc2nnn[nH]2)c(O)c2ccccc12)c1ccc(Br)cc1
InChIKey: LTKAYIDRSFYSMZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 492.38, ALogP 3.91, HBA 7, HBD 3, PSA 120.86, QED 0.28
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)O)[C@@H](C)CC)C2=O)cc(OC)c1OC
InChIKey: ZDFULMHHALUTIK-XDBKOMMSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells
Measurement: Ki = 27.39 nM (pChEMBL 7.559999942779541)
Descriptors: MW 1800.16
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)O)[C@@H](C)CC)C2=O)cc(OC)c1OC
InChIKey: FSYXFKAGLZZMPT-BURBDGKISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells
Measurement: Ki = 53.92 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1888.26
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)O)[C@@H](C)CC)C2=O)cc(OC)c1OC
InChIKey: RQXZLQIADGREAL-YSEBVQFVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells
Measurement: Ki = 25.27 nM (pChEMBL 7.599999904632568)
Descriptors: MW 2064.48
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)[C@@H](C)O)[C@@H](C)O)C2=O)cc(OC)c1OC
InChIKey: XLHUMARZTHVCFQ-GTMXNFSCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells
Measurement: Ki = 26.13 nM (pChEMBL 7.579999923706055)
Descriptors: MW 3506.94
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)[C@@H](C)O)[C@@H](C)O)C2=O)cc(OC)c1OC
InChIKey: YWHIUWBZLAIORJ-KJSDXJSGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells
Measurement: Ki = 35.77 nM (pChEMBL 7.449999809265137)
Descriptors: MW 3595.05
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)[C@@H](C)O)[C@@H](C)O)C2=O)cc(OC)c1OC
InChIKey: PXQSZLIMMPVGFB-QTRRZBIWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells
Measurement: Ki = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 3683.16
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)[C@@H](C)O)[C@@H](C)O)C2=O)cc(OC)c1OC
InChIKey: HVEBDZMABXCCBQ-YORAJNPUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 3771.26
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](CCCCNC(=O)O/N=C/c3ccc([Si](F)(C(C)(C)C)C(C)(C)C)cc3)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)O)[C@@H](C)CC)C2=O)cc(OC)c1OC
InChIKey: YMYUWKBPKXTFOI-WDNSJAFCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells
Measurement: Ki = 5.98 nM (pChEMBL 8.220000267028809)
Descriptors: MW 2147.67
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](CCCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)O)[C@@H](C)CC)C2=O)cc(OC)c1OC
InChIKey: QLIYIWFCLGFWMD-SQAMFPIWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells
Measurement: Ki = 52.03 nM (pChEMBL 7.28000020980835)
Descriptors: MW 2226.63
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCSC2CC(=O)N(CCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCC[n+]3c(C)cc(/C=C/C=C/c4ccc(N(C)C)cc4)cc3C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)[C@@H](C)O)[C@@H](C)O)C2=O)cc(OC)c1OC
InChIKey: CZDGXTCLWDUEJD-BUMRKTEESA-O
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells
Measurement: Ki = 64.16 nM (pChEMBL 7.190000057220459)
Descriptors: MW 3522.03
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCCOCCOCCOCCOCCC(N)=O)C2=O)cc(OC)c1OC
InChIKey: YWGNZIZBLUVIEC-GYXLRUHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells
Measurement: Ki = 7.31 nM (pChEMBL 8.140000343322754)
Descriptors: MW 836.06, ALogP 2.5, HBA 13, HBD 3, PSA 197.29, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)O/N=C/c1ccc([Si](F)(C(C)(C)C)C(C)(C)C)cc1)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: RAARPNBMXDXXGC-KQBRWWBASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1890.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: XAEMVBIKWOMFAH-JIQJDAEYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 893.02, ALogP -1.98, HBA 12, HBD 13, PSA 368.62, QED 0.03
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: RTNFTLGNKNLZQF-IHHWSYFASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1283.61
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: XOBCYBIYOHGQPS-IZROAPMXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1280.56
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cccc(CCCF)c1
InChIKey: PFVOHXHHGRINAB-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 304.41, ALogP 2.97, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1COCC[C@H]12
InChIKey: BGRWOLNAPSRJIS-LSBZLQRGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 371.82, ALogP 2.74, HBA 6, HBD 1, PSA 78.96, QED 0.83
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1O[C@@H]1COCC[C@H]12
InChIKey: VXNSVIMZLURETA-VVFCZOMOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 355.37, ALogP 2.23, HBA 6, HBD 1, PSA 78.96, QED 0.79
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cncc(F)c3)ccc1O[C@@H]1COCC[C@H]12
InChIKey: JRUOFHMDUURXCL-LSBZLQRGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 355.37, ALogP 2.23, HBA 6, HBD 1, PSA 78.96, QED 0.85
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)[C@@H]2CCOC[C@H]2O3)c1
InChIKey: PDBRRNFMRXNOHD-OZOXKJRCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 361.4, ALogP 2.56, HBA 6, HBD 1, PSA 89.86, QED 0.84
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O[C@@H]1COCC[C@H]12
InChIKey: DUKBXFIKVQSRBG-XFQXTVEOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 388.83, ALogP 3.48, HBA 5, HBD 1, PSA 66.07, QED 0.81