lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCCCCC1
InChIKey: ABPXISKFLMGPJG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B assessed as inhibition of kyneuramine conversion to 4-hydroxyquinoline after 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.29, ALogP 2.43, HBA 3, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC3(C(=O)NCC#N)CCCCC3)cccc12
InChIKey: HAWLJMVIYCHADS-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B using Z-Arg-Arg-pNA as substrate after 10 mins by fluorimetric analysis
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 414.53, ALogP 2.53, HBA 5, HBD 2, PSA 102.3, QED 0.71
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)NC3(C(=O)NCC#N)CCCCC3)c(=O)oc2c1
InChIKey: LJUZFYTVGWCCKX-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B using Z-Arg-Arg-pNA as substrate after 10 mins by fluorimetric analysis
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 424.5, ALogP 2.71, HBA 6, HBD 2, PSA 115.44, QED 0.52
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)NC3(C(=O)N(C)N(C)C#N)CCCCC3)c(=O)oc2c1
InChIKey: DAQZLXYFNHPPBP-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B using Z-Arg-Arg-pNA as substrate after 80 mins by fluorimetric analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 453.54, ALogP 2.86, HBA 7, HBD 1, PSA 109.89, QED 0.3
Compound (SMILES): COCCn1ccc2cc(-c3cc(-c4ccccc4)cc(=O)n3O)ccc21
InChIKey: YTMDLHHXJUCLGT-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant GLO1 expressed in Escherichia coli BL21 assessed as decrease in reduced glutathione level after 1 hr by Ellman's method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 360.41, ALogP 4.02, HBA 5, HBD 1, PSA 56.39, QED 0.55
Compound (SMILES): COCCCn1ccc2cc(-c3cc(-c4ccccc4)cc(=O)n3O)cnc21
InChIKey: MIWLVFZOCHMICD-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant GLO1 expressed in Escherichia coli BL21 assessed as decrease in reduced glutathione level after 1 hr by Ellman's method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 375.43, ALogP 3.81, HBA 6, HBD 1, PSA 69.28, QED 0.41
Compound (SMILES): COCCCn1ccc2cc(-c3cc(-c4ccccc4)cc(=O)n3O)ccc21
InChIKey: AGOZNSVRPRMVEO-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant GLO1 expressed in Escherichia coli BL21 assessed as decrease in reduced glutathione level after 1 hr by Ellman's method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 374.44, ALogP 4.41, HBA 5, HBD 1, PSA 56.39, QED 0.4
Compound (SMILES): CCCCn1ccc2cc(-c3cc(-c4ccccc4)cc(=O)n3O)cnc21
InChIKey: BHQOTGDLLAGNKF-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant GLO1 expressed in Escherichia coli BL21 assessed as decrease in reduced glutathione level after 1 hr by Ellman's method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 359.43, ALogP 4.57, HBA 5, HBD 1, PSA 60.05, QED 0.53
Compound (SMILES): CCCCCn1ccc2cc(-c3cc(-c4ccccc4)cc(=O)n3O)cnc21
InChIKey: OCLGWFAOMNZCGA-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant GLO1 expressed in Escherichia coli BL21 assessed as decrease in reduced glutathione level after 1 hr by Ellman's method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 373.46, ALogP 4.96, HBA 5, HBD 1, PSA 60.05, QED 0.38
Compound (SMILES): O=c1cc(-c2ccsc2)cc(-c2ccccc2)n1O
InChIKey: GUPMSIYZMWVFNE-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant GLO1 expressed in Escherichia coli BL21 assessed as decrease in reduced glutathione level after 1 hr by Ellman's method
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 269.32, ALogP 3.48, HBA 4, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): O=c1cc(-c2cccnc2)cc(-c2ccccc2)n1O
InChIKey: ROTHRBCMRKGDQE-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant GLO1 expressed in Escherichia coli BL21 assessed as decrease in reduced glutathione level after 1 hr by Ellman's method
Measurement: IC50 = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 264.28, ALogP 2.81, HBA 4, HBD 1, PSA 55.12, QED 0.72
Compound (SMILES): O=c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccccc2)n1O
InChIKey: OAPXMARAIVEYNC-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant GLO1 expressed in Escherichia coli BL21 assessed as decrease in reduced glutathione level after 1 hr by Ellman's method
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 331.29, ALogP 4.44, HBA 3, HBD 1, PSA 42.23, QED 0.71
Compound (SMILES): O=c1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2ccccc2)n1O
InChIKey: FSPJPMAPOYCPCZ-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant GLO1 expressed in Escherichia coli BL21 assessed as decrease in reduced glutathione level after 1 hr by Ellman's method
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 339.39, ALogP 5.09, HBA 3, HBD 1, PSA 42.23, QED 0.53
Compound (SMILES): CCC#Cc1cc(-c2ccccc2)n(O)c(=O)c1
InChIKey: PTVPEMQIZODNAI-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant GLO1 expressed in Escherichia coli BL21 assessed as decrease in reduced glutathione level after 1 hr by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.27, ALogP 2.51, HBA 3, HBD 1, PSA 42.23, QED 0.61
Compound (SMILES): CCCCc1cc(-c2ccccc2)n(O)c(=O)c1
InChIKey: MAVGRPMDCIBTKF-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant GLO1 expressed in Escherichia coli BL21 assessed as decrease in reduced glutathione level after 1 hr by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.31, ALogP 3.1, HBA 3, HBD 1, PSA 42.23, QED 0.84
Compound (SMILES): O=c1cc(-c2ccccc2)cc(-c2cnc3[nH]ccc3c2)n1O
InChIKey: JEQSULLSJPMICB-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant GLO1 expressed in Escherichia coli BL21 assessed as decrease in reduced glutathione level after 1 hr by Ellman's method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 303.32, ALogP 3.3, HBA 4, HBD 2, PSA 70.91, QED 0.56
Compound (SMILES): O=c1cc(-c2ccccc2)cc(-c2ccc3[nH]ccc3c2)n1O
InChIKey: NCXNYFQTLSLVAH-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant GLO1 expressed in Escherichia coli BL21 assessed as decrease in reduced glutathione level after 1 hr by Ellman's method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 302.33, ALogP 3.9, HBA 3, HBD 2, PSA 58.02, QED 0.55
Compound (SMILES): NC(=O)c1cccc(Cn2ccc3cc(-c4cc(-c5ccccc5)cc(=O)n4O)cnc32)c1
InChIKey: QSOMIMVEQQLJPU-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant GLO1 expressed in Escherichia coli BL21 assessed as decrease in reduced glutathione level after 1 hr by Ellman's method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 436.47, ALogP 3.92, HBA 6, HBD 2, PSA 103.14, QED 0.41
Compound (SMILES): NC(=O)c1cccc(Cn2ccc3cc(-c4cc(-c5ccccc5)cc(=O)n4O)ccc32)c1
InChIKey: ZTHCOUPARGEBHK-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant GLO1 expressed in Escherichia coli BL21 assessed as decrease in reduced glutathione level after 1 hr by Ellman's method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 435.48, ALogP 4.52, HBA 5, HBD 2, PSA 90.25, QED 0.4
Compound (SMILES): COCCn1ccc2cc(-c3cc(-c4ccccc4)cc(=O)n3O)cnc21
InChIKey: UDERDBUIILFLCF-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant GLO1 expressed in Escherichia coli BL21 assessed as decrease in reduced glutathione level after 1 hr by Ellman's method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 361.4, ALogP 3.42, HBA 6, HBD 1, PSA 69.28, QED 0.55
Compound (SMILES): CNC(=O)O[C@@H](CC(C)C)c1nc([C@H]2OC(=O)/C(C)=C/C/C(C)=C/[C@@H](OC(=O)c3ccc(C4(C(F)(F)F)N=N4)cc3)[C@@H](C)/C=C(C)\C=C(C)/C=C/[C@@H](OC(=O)c3ccc(C4(C(F)(F)F)N=N4)cc3)[C@H](C)[C@H](OC)/C(C)=C/C=C/[C@@H]2C)cs1
InChIKey: LWBDRPQCWMXXHU-QRCPIWOLSA-N
Target: V-type proton ATPase subunit C (SINGLE PROTEIN), Manduca sexta
UniProt: Q9U5N1
Assay: Inhibition of tobacco hornworm V-ATPase c subunit
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1163.29
Compound (SMILES): CCc1cc(-c2ccc(C(F)(F)F)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)N4CCCC4)ccc2O)n3Cc2cc(C)c(=O)n(C)c2)n1
InChIKey: YGPWIOKFBFELNJ-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid protein binding to fluorescein labeled 3-(5-(3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl)-1-((6-oxo-1,6-dihydropyridin-3-yl)methyl)-1H-benzo[d]imidazol-2-yl)-4-hydroxybenzoic acid after 15 mins by fluorescence polarization assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 670.69, ALogP 6.73, HBA 9, HBD 1, PSA 111.32, QED 0.2
Compound (SMILES): CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2ccccc2O)n3Cc2ccc(OC)c(O)c2)n1
InChIKey: SPFMSUVZULEMGD-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid protein assembly using 5'-fluorescein-labeled (TG)25 oligonucleotide after 2 hrs by fluorometry-based capsid disassembly assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 520.59, ALogP 6.49, HBA 8, HBD 2, PSA 98.47, QED 0.25
Compound (SMILES): CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2cc(F)ccc2O)n3Cc2ccc(OC)c(O)c2)n1
InChIKey: KMYRWPUGXYOYCU-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid protein assembly using 5'-fluorescein-labeled (TG)25 oligonucleotide after 2 hrs by fluorometry-based capsid disassembly assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 538.58, ALogP 6.63, HBA 8, HBD 2, PSA 98.47, QED 0.24
Compound (SMILES): CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)O)ccc2O)n3Cc2ccc(OC)c(O)c2)n1
InChIKey: GWMXQQVRRSFOFF-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid protein binding to fluorescein labeled 3-(5-(3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl)-1-((6-oxo-1,6-dihydropyridin-3-yl)methyl)-1H-benzo[d]imidazol-2-yl)-4-hydroxybenzoic acid after 15 mins by fluorescence polarization assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 564.6, ALogP 6.19, HBA 9, HBD 3, PSA 135.77, QED 0.2
Compound (SMILES): CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)N(C)C)ccc2O)n3Cc2ccc(OC)c(O)c2)n1
InChIKey: XSFCRCMRQKFOSZ-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid protein assembly using 5'-fluorescein-labeled (TG)25 oligonucleotide after 2 hrs by fluorometry-based capsid disassembly assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 591.67, ALogP 6.19, HBA 9, HBD 2, PSA 118.78, QED 0.22
Compound (SMILES): CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2ccccc2O)n3Cc2ccc(=O)[nH]c2)n1
InChIKey: HXRJJGLHNMSADA-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid protein binding to fluorescein labeled 3-(5-(3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl)-1-((6-oxo-1,6-dihydropyridin-3-yl)methyl)-1H-benzo[d]imidazol-2-yl)-4-hydroxybenzoic acid after 15 mins by fluorescence polarization assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 491.55, ALogP 5.46, HBA 7, HBD 2, PSA 101.87, QED 0.32
Compound (SMILES): CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2cc(F)ccc2O)n3Cc2ccc(=O)[nH]c2)n1
InChIKey: IIFOJTZYTVSHQQ-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid protein assembly using 5'-fluorescein-labeled (TG)25 oligonucleotide after 2 hrs by fluorometry-based capsid disassembly assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 509.54, ALogP 5.6, HBA 7, HBD 2, PSA 101.87, QED 0.3
Compound (SMILES): CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)O)ccc2O)n3Cc2ccc(=O)[nH]c2)n1
InChIKey: URCIOERTSWRWBE-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid protein binding to fluorescein labeled 3-(5-(3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl)-1-((6-oxo-1,6-dihydropyridin-3-yl)methyl)-1H-benzo[d]imidazol-2-yl)-4-hydroxybenzoic acid after 15 mins by fluorescence polarization assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 535.56, ALogP 5.16, HBA 8, HBD 3, PSA 139.17, QED 0.26
Compound (SMILES): CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)N(C)C)ccc2O)n3Cc2ccc(=O)[nH]c2)n1
InChIKey: TZRCBBDWUWZJLJ-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid protein binding to fluorescein labeled 3-(5-(3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl)-1-((6-oxo-1,6-dihydropyridin-3-yl)methyl)-1H-benzo[d]imidazol-2-yl)-4-hydroxybenzoic acid after 15 mins by fluorescence polarization assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 562.63, ALogP 5.16, HBA 8, HBD 2, PSA 122.18, QED 0.28
Compound (SMILES): CCc1cc(-c2ccc(C(F)(F)F)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)N(C)C)ccc2O)n3Cc2ccc(=O)[nH]c2)n1
InChIKey: PZVUWVCHHLWSLF-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid protein binding to fluorescein labeled 3-(5-(3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl)-1-((6-oxo-1,6-dihydropyridin-3-yl)methyl)-1H-benzo[d]imidazol-2-yl)-4-hydroxybenzoic acid after 15 mins by fluorescence polarization assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 616.6, ALogP 5.87, HBA 8, HBD 2, PSA 122.18, QED 0.23
Compound (SMILES): CCc1cc(-c2ccc(C(F)(F)F)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)N4CCCC4)ccc2O)n3Cc2ccc(=O)[nH]c2)n1
InChIKey: FKUOVUISCBXTKO-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid protein binding to fluorescein labeled 3-(5-(3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl)-1-((6-oxo-1,6-dihydropyridin-3-yl)methyl)-1H-benzo[d]imidazol-2-yl)-4-hydroxybenzoic acid after 15 mins by fluorescence polarization assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 642.64, ALogP 6.41, HBA 8, HBD 2, PSA 122.18, QED 0.21
Compound (SMILES): CCc1cc(-c2ccc(C(F)(F)F)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)N4CCCC4)ccc2O)n3Cc2c[nH]c(=O)c(C)c2)n1
InChIKey: ZWMIQSOCDYLOJO-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid protein binding to fluorescein labeled 3-(5-(3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl)-1-((6-oxo-1,6-dihydropyridin-3-yl)methyl)-1H-benzo[d]imidazol-2-yl)-4-hydroxybenzoic acid after 15 mins by fluorescence polarization assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 656.66, ALogP 6.72, HBA 8, HBD 2, PSA 122.18, QED 0.2
Compound (SMILES): Cc1cc(-c2ccco2)n(-c2ccc3c(c2)nc(COc2ccc(C(=N)N)cc2)n3C)n1
InChIKey: YDKBKAZNGDOLJA-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid protein assembly using 5'-fluorescein-labeled (TG)25 oligonucleotide after 2 hrs by fluorometry-based capsid disassembly assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 426.48, ALogP 4.19, HBA 7, HBD 2, PSA 107.88, QED 0.31
Compound (SMILES): CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2ccc(C(N)=O)cc2)n3CC2CC2)n1
InChIKey: VYFGSQZGDBSTLC-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid protein assembly using 5'-fluorescein-labeled (TG)25 oligonucleotide after 2 hrs by fluorometry-based capsid disassembly assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 465.56, ALogP 5.53, HBA 6, HBD 1, PSA 91.87, QED 0.34
Compound (SMILES): CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2ccc(C(N)=O)cc2)n3Cc2cccnc2)n1
InChIKey: DUZVFVVKLIXAJY-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid protein assembly using 5'-fluorescein-labeled (TG)25 oligonucleotide after 2 hrs by fluorometry-based capsid disassembly assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 502.58, ALogP 5.56, HBA 7, HBD 1, PSA 104.76, QED 0.31
Compound (SMILES): CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2ccc(C(N)=O)cc2)n3Cc2ccc(OC)c(O)c2)n1
InChIKey: CFYLRKLGOFKTCS-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid protein assembly using 5'-fluorescein-labeled (TG)25 oligonucleotide after 2 hrs by fluorometry-based capsid disassembly assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 547.62, ALogP 5.88, HBA 8, HBD 2, PSA 121.33, QED 0.25
Compound (SMILES): CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2ccc(C(N)=O)cc2)n3Cc2ccc(OC)nc2)n1
InChIKey: WDPOELJNUAUXKC-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid protein assembly using 5'-fluorescein-labeled (TG)25 oligonucleotide after 2 hrs by fluorometry-based capsid disassembly assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 532.6, ALogP 5.57, HBA 8, HBD 1, PSA 113.99, QED 0.27
Compound (SMILES): CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2ccc(C(N)=O)cc2)n3Cc2ccc(=O)[nH]c2)n1
InChIKey: NMXHJQVUKNDLOP-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid protein assembly using 5'-fluorescein-labeled (TG)25 oligonucleotide after 2 hrs by fluorometry-based capsid disassembly assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 518.58, ALogP 4.86, HBA 7, HBD 2, PSA 124.73, QED 0.31
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIKey: RLTRHXLSYYFZQH-XERDAYCXSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 60 mins by competitive radioimmunoassay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 511.11, ALogP 4.65, HBA 4, HBD 2, PSA 64.68, QED 0.57
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)C(O)C(C)C.O=C(O)/C=C/C(=O)O
InChIKey: IIMAXKTVRBGIQC-BZELSPTLSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 60 mins by competitive radioimmunoassay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 507.12, ALogP 3.29, HBA 5, HBD 3, PSA 84.91, QED 0.5
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: AYCCDRRQDKILDD-QZTJIDSGSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 2015 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.51, ALogP 0.26, HBA 4, HBD 6, PSA 163.19, QED 0.17
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(Cc2ccccc2)CC[C@]315)O[C@@H]1CO[C@@H]2CO[C@H]4N21
InChIKey: FUKHSZJGIUNDPB-BYCWXLJDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 490.56, ALogP 1.86, HBA 8, HBD 2, PSA 83.86, QED 0.66
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(Cc2ccccc2)CC[C@]315)O[C@H]1CO[C@H]2CO[C@@H]4N21
InChIKey: FUKHSZJGIUNDPB-LEFZEYBWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 490.56, ALogP 1.86, HBA 8, HBD 2, PSA 83.86, QED 0.66
Compound (SMILES): CC1(C)O[C@H]2N3[C@@H]1O[C@]1(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5Cc4ccccc4)[C@H]1O7)[C@H]3OC2(C)C
InChIKey: XQCFLBQQSWNZRE-IVNFQQFMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 546.66, ALogP 3.41, HBA 8, HBD 2, PSA 83.86, QED 0.59
Compound (SMILES): CC1(C)O[C@@H]2N3[C@H]1O[C@]1(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5Cc4ccccc4)[C@H]1O7)[C@@H]3OC2(C)C
InChIKey: XQCFLBQQSWNZRE-DYGSONBPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 546.66, ALogP 3.41, HBA 8, HBD 2, PSA 83.86, QED 0.59
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)O[C@@H]1CO[C@@H]2CO[C@H]4N21
InChIKey: RLOWKBDVAAZKDU-BNELJYNGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 454.52, ALogP 1.07, HBA 8, HBD 2, PSA 83.86, QED 0.69
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)O[C@H]1CO[C@H]2CO[C@@H]4N21
InChIKey: RLOWKBDVAAZKDU-VHEHZTHKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 5.95 nM (pChEMBL 8.220000267028809)
Descriptors: MW 454.52, ALogP 1.07, HBA 8, HBD 2, PSA 83.86, QED 0.69
Compound (SMILES): CC1(C)O[C@H]2N3[C@@H]1O[C@]1(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]1O7)[C@H]3OC2(C)C
InChIKey: VJGIRYDSNADFMS-AKTFNXMJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 7.89 nM (pChEMBL 8.100000381469727)
Descriptors: MW 510.63, ALogP 2.62, HBA 8, HBD 2, PSA 83.86, QED 0.63
Compound (SMILES): CC1(C)O[C@@H]2N3[C@H]1O[C@]1(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]1O7)[C@@H]3OC2(C)C
InChIKey: VJGIRYDSNADFMS-XAMIVDPDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 510.63, ALogP 2.62, HBA 8, HBD 2, PSA 83.86, QED 0.63
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@@H]1CO[C@@H]3CO[C@H]2N31
InChIKey: DQEHLNVSKKYQIF-DBODFUHTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 414.46, ALogP 0.29, HBA 8, HBD 2, PSA 83.86, QED 0.63
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@H]1CO[C@H]3CO[C@@H]2N31
InChIKey: DQEHLNVSKKYQIF-HZQBMTOGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 414.46, ALogP 0.29, HBA 8, HBD 2, PSA 83.86, QED 0.63
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@H]1N3[C@H](OC1(C)C)C(C)(C)O[C@@H]32
InChIKey: QTQGYSVCGUESKY-LRVQYYJASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 470.57, ALogP 1.84, HBA 8, HBD 2, PSA 83.86, QED 0.59
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@@H]1N3[C@@H](OC1(C)C)C(C)(C)O[C@H]32
InChIKey: QTQGYSVCGUESKY-LSJMZEFISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 470.57, ALogP 1.84, HBA 8, HBD 2, PSA 83.86, QED 0.59
Compound (SMILES): CC(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@@H]1CO[C@@H]3CO[C@H]2N31
InChIKey: NDYZBYCZTNYAOT-BNELJYNGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 456.54, ALogP 1.31, HBA 8, HBD 2, PSA 83.86, QED 0.69
Compound (SMILES): CC(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@H]1CO[C@H]3CO[C@@H]2N31
InChIKey: NDYZBYCZTNYAOT-VHEHZTHKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 456.54, ALogP 1.31, HBA 8, HBD 2, PSA 83.86, QED 0.69
Compound (SMILES): CC(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@H]1N3[C@H](OC1(C)C)C(C)(C)O[C@@H]32
InChIKey: WNRVWAVTBCCYGL-AKTFNXMJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 512.65, ALogP 2.87, HBA 8, HBD 2, PSA 83.86, QED 0.63
Compound (SMILES): CC(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@@H]1N3[C@@H](OC1(C)C)C(C)(C)O[C@H]32
InChIKey: WNRVWAVTBCCYGL-XAMIVDPDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 512.65, ALogP 2.87, HBA 8, HBD 2, PSA 83.86, QED 0.63
Compound (SMILES): COCCn1c(=O)[nH]c([C@H]2CC[C@@H](c3ccccc3)CC2)c(Cc2cccc(C(F)(F)F)c2)c1=O
InChIKey: UQBGCOBIBWRETH-OYRHEFFESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting analysis
Measurement: Ki > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 486.53, ALogP 5.23, HBA 4, HBD 1, PSA 64.09, QED 0.5
Compound (SMILES): O=c1[nH]c(=O)c(Cc2ccccc2)c([C@H]2CC[C@H](c3ccccc3)CC2)[nH]1
InChIKey: VHLMQIRJBBXPBJ-WGSAOQKQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression after 16 hrs by MMTV5 reporter gene assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 360.46, ALogP 4.1, HBA 2, HBD 2, PSA 65.72, QED 0.74
Compound (SMILES): O=c1[nH]c(=O)c(Cc2ccccc2)c([C@H]2CC[C@@H](c3ccccc3)CC2)[nH]1
InChIKey: VHLMQIRJBBXPBJ-KDURUIRLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 360.46, ALogP 4.1, HBA 2, HBD 2, PSA 65.72, QED 0.74
Compound (SMILES): Cc1cccc(Cc2c(=O)[nH]c(=O)[nH]c2[C@H]2CC[C@@H](c3ccccc3)CC2)c1
InChIKey: ZSYRLTIXIDZION-BGYRXZFFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression after 16 hrs by MMTV5 reporter gene assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 374.48, ALogP 4.4, HBA 2, HBD 2, PSA 65.72, QED 0.71
Compound (SMILES): CCc1ccccc1Cc1c(=O)[nH]c(=O)[nH]c1[C@H]1CC[C@@H](c2ccccc2)CC1
InChIKey: XGZGZXCJJBENKK-BGYRXZFFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression after 16 hrs by MMTV5 reporter gene assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 388.51, ALogP 4.66, HBA 2, HBD 2, PSA 65.72, QED 0.67
Compound (SMILES): O=c1[nH]c(=O)c(Cc2ccccc2Cl)c([C@H]2CC[C@@H](c3ccccc3)CC2)[nH]1
InChIKey: ZSNKKDSKVQXBTH-CALCHBBNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression after 16 hrs by MMTV5 reporter gene assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 394.9, ALogP 4.75, HBA 2, HBD 2, PSA 65.72, QED 0.67
Compound (SMILES): O=c1[nH]c(=O)c(Cc2cccc(C(F)(F)F)c2)c([C@H]2CC[C@@H](c3ccccc3)CC2)[nH]1
InChIKey: GVVUZBSCYAVFTI-HDICACEKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression after 16 hrs by MMTV5 reporter gene assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 428.45, ALogP 5.11, HBA 2, HBD 2, PSA 65.72, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccccc1Cc1c(=O)[nH]c(=O)[nH]c1[C@H]1CC[C@@H](c2ccccc2)CC1
InChIKey: JTYCHIGHPKQYMV-HDICACEKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting analysis
Measurement: Ki = 557 nM (pChEMBL 6.25)
Descriptors: MW 438.55, ALogP 3.5, HBA 4, HBD 2, PSA 99.86, QED 0.64
Compound (SMILES): COc1ccccc1Cc1c(=O)[nH]c(=O)[nH]c1[C@H]1CC[C@@H](c2ccccc2)CC1
InChIKey: NDLLRHKTGJQNKH-HDICACEKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression after 16 hrs by MMTV5 reporter gene assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 390.48, ALogP 4.1, HBA 3, HBD 2, PSA 74.95, QED 0.69
Compound (SMILES): O=c1[nH]c(=O)c(Cc2cc(Cl)ccc2Cl)c([C@H]2CC[C@@H](c3ccccc3)CC2)[nH]1
InChIKey: KFZYMBGEXOMVGX-IYBDPMFKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression after 16 hrs by MMTV5 reporter gene assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 429.35, ALogP 5.4, HBA 2, HBD 2, PSA 65.72, QED 0.58
Compound (SMILES): O=c1[nH]c(=O)c(Cc2cccc(Cl)c2Cl)c([C@H]2CC[C@@H](c3ccccc3)CC2)[nH]1
InChIKey: WMDYKLMOCCOUEL-IYBDPMFKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression after 16 hrs by MMTV5 reporter gene assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 429.35, ALogP 5.4, HBA 2, HBD 2, PSA 65.72, QED 0.58
Compound (SMILES): O=c1[nH]c(=O)c(Cc2ccc(Cl)cc2Cl)c([C@H]2CC[C@@H](c3ccccc3)CC2)[nH]1
InChIKey: XKNKJFGPZIVCTA-IYBDPMFKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression after 16 hrs by MMTV5 reporter gene assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 429.35, ALogP 5.4, HBA 2, HBD 2, PSA 65.72, QED 0.58
Compound (SMILES): O=c1[nH]c(=O)c(Cc2c(Cl)cccc2Cl)c([C@H]2CC[C@@H](c3ccccc3)CC2)[nH]1
InChIKey: KWDMWGYWFPWYRS-IYBDPMFKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression after 16 hrs by MMTV5 reporter gene assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 429.35, ALogP 5.4, HBA 2, HBD 2, PSA 65.72, QED 0.58
Compound (SMILES): O=c1[nH]c(=O)c(Cc2ccccn2)c([C@H]2CC[C@@H](c3ccccc3)CC2)[nH]1
InChIKey: YNQFDXCTDZXURX-CALCHBBNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression after 16 hrs by MMTV5 reporter gene assay
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 361.45, ALogP 3.49, HBA 3, HBD 2, PSA 78.61, QED 0.75
Compound (SMILES): O=c1[nH]c(=O)c(Cc2ncccn2)c([C@H]2CC[C@@H](c3ccccc3)CC2)[nH]1
InChIKey: FHWVHJREWMBQJT-IYBDPMFKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression after 16 hrs by MMTV5 reporter gene assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 362.43, ALogP 2.89, HBA 4, HBD 2, PSA 91.5, QED 0.75
Compound (SMILES): O=c1[nH]c(=O)c(Cc2ncccc2Cl)c([C@H]2CC[C@@H](c3ccccc3)CC2)[nH]1
InChIKey: RIWSMIONNFIVIX-IYBDPMFKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression after 16 hrs by MMTV5 reporter gene assay
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 395.89, ALogP 4.14, HBA 3, HBD 2, PSA 78.61, QED 0.7
Compound (SMILES): Cc1cc(Cc2c(=O)[nH]c(=O)[nH]c2[C@H]2CC[C@@H](c3ccccc3)CC2)ccn1
InChIKey: ACGVXAZOLSDQOO-KDURUIRLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression after 16 hrs by MMTV5 reporter gene assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 375.47, ALogP 3.8, HBA 3, HBD 2, PSA 78.61, QED 0.73
Compound (SMILES): O=c1[nH]c(=O)c(Cc2nccs2)c([C@H]2CC[C@@H](c3ccccc3)CC2)[nH]1
InChIKey: BQKFLGKVHUYRPC-GASCZTMLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression after 16 hrs by MMTV5 reporter gene assay
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 367.47, ALogP 3.55, HBA 4, HBD 2, PSA 78.61, QED 0.74
Compound (SMILES): Cc1csc(Cc2c(=O)[nH]c(=O)[nH]c2[C@H]2CC[C@@H](c3ccccc3)CC2)n1
InChIKey: KYDGSZNIXAKEED-IYBDPMFKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression after 16 hrs by MMTV5 reporter gene assay
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.5, ALogP 3.86, HBA 4, HBD 2, PSA 78.61, QED 0.72
Compound (SMILES): Cn1nccc1Cc1c(=O)[nH]c(=O)[nH]c1[C@H]1CC[C@@H](c2ccccc2)CC1
InChIKey: LGJYZUJRVPSIER-IYBDPMFKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression after 16 hrs by MMTV5 reporter gene assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 364.45, ALogP 2.83, HBA 4, HBD 2, PSA 83.54, QED 0.75
Compound (SMILES): Cc1cccc(Cc2c(=O)[nH]c(=O)[nH]c2[C@H]2CC[C@@H](c3ccccc3)CC2)n1
InChIKey: BWSXTKUBVPLPRK-HDICACEKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression after 16 hrs by MMTV5 reporter gene assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 375.47, ALogP 3.8, HBA 3, HBD 2, PSA 78.61, QED 0.73
Compound (SMILES): O=c1[nH]c(=O)c(Cc2cccc(C(F)(F)F)n2)c([C@H]2CC[C@@H](c3ccccc3)CC2)[nH]1
InChIKey: PRHJSEQMUSWYNO-IYBDPMFKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression after 16 hrs by MMTV5 reporter gene assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 429.44, ALogP 4.51, HBA 3, HBD 2, PSA 78.61, QED 0.64
Compound (SMILES): Cc1ccnc(Cc2c(=O)[nH]c(=O)[nH]c2[C@H]2CC[C@@H](c3ccccc3)CC2)c1
InChIKey: ZSZHVQVCDQTXLM-HDICACEKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression after 16 hrs by MMTV5 reporter gene assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 375.47, ALogP 3.8, HBA 3, HBD 2, PSA 78.61, QED 0.73
Compound (SMILES): Cn1c(=O)[nH]c([C@H]2CC[C@@H](c3ccccc3)CC2)c(Cc2ccccc2)c1=O
InChIKey: RZWVLFBRJYIAKV-BGYRXZFFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression after 16 hrs by MMTV5 reporter gene assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 374.48, ALogP 4.11, HBA 3, HBD 1, PSA 54.86, QED 0.75
Compound (SMILES): Cc1cccc(Cc2c(=O)n(C)c(=O)[nH]c2[C@H]2CC[C@@H](c3ccccc3)CC2)c1
InChIKey: KKAWLDJLZJOYAH-OYRHEFFESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression after 16 hrs by MMTV5 reporter gene assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 388.51, ALogP 4.41, HBA 3, HBD 1, PSA 54.86, QED 0.72
Compound (SMILES): Cc1cccc(Cc2c(=O)n(CCN(C)C)c(=O)[nH]c2[C@H]2CC[C@@H](c3ccccc3)CC2)c1
InChIKey: QPXOMJKCKNKRPA-PSWAGMNNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression after 16 hrs by MMTV5 reporter gene assay
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 445.61, ALogP 4.44, HBA 4, HBD 1, PSA 58.1, QED 0.58
Compound (SMILES): Cn1c(=O)[nH]c([C@H]2CC[C@@H](c3ccccc3)CC2)c(Cc2cccc(C(F)(F)F)c2)c1=O
InChIKey: PFWVIVAJYRHYOY-KDURUIRLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression after 16 hrs by MMTV5 reporter gene assay
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 442.48, ALogP 5.12, HBA 3, HBD 1, PSA 54.86, QED 0.61
Compound (SMILES): O=c1[nH]c([C@H]2CC[C@@H](c3ccccc3)CC2)c(Cc2cccc(C(F)(F)F)c2)c(=O)n1CCO
InChIKey: UPMSVRVKFZUGNY-BGYRXZFFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression after 16 hrs by MMTV5 reporter gene assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 472.51, ALogP 4.58, HBA 4, HBD 2, PSA 75.09, QED 0.55
Compound (SMILES): COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(NC(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)cc1
InChIKey: LYCZLLQDTLTBDK-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 616.74, ALogP 5.06, HBA 6, HBD 3, PSA 128.28, QED 0.13
Compound (SMILES): COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(NC(=O)N(c3ccccc3)c3ccccc3)cc2)cc1
InChIKey: RKHCBMZTQAKPLF-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 588.69, ALogP 5.19, HBA 6, HBD 3, PSA 128.28, QED 0.15
Compound (SMILES): COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(NC(=O)Nc3ccc(-c4ccccc4)cc3)cc2)cc1
InChIKey: CWZSROMDGMSQAC-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 588.69, ALogP 5.14, HBA 6, HBD 4, PSA 137.07, QED 0.13
Compound (SMILES): COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc1
InChIKey: URNDLUZKMFHORX-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 547.03, ALogP 4.12, HBA 6, HBD 4, PSA 137.07, QED 0.21
Compound (SMILES): COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(NC(=O)NCc3ccccc3)cc2)cc1
InChIKey: RTOXIYMJLZFAIX-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP in HFF cells assessed as inhibition of collagen deposition after 48 hrs by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 526.62, ALogP 3.15, HBA 6, HBD 4, PSA 137.07, QED 0.21
Compound (SMILES): COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(NC(=O)NCCc3ccccc3)cc2)cc1
InChIKey: YGZGKSJRWVLLTF-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 540.64, ALogP 3.19, HBA 6, HBD 4, PSA 137.07, QED 0.19
Compound (SMILES): CNC(=O)Nc1ccc(S(=O)(=O)N(CCC(=O)NO)CCc2ccc(OC)cc2)cc1
InChIKey: IQANNRMIJPVPMD-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 450.52, ALogP 1.58, HBA 6, HBD 4, PSA 137.07, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCC(=O)NO)CCc2ccc(OC)c(OC)c2)cc1
InChIKey: LQILVJSHKXFSDG-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 438.5, ALogP 1.84, HBA 7, HBD 2, PSA 114.4, QED 0.41
Compound (SMILES): CCCCS(=O)(=O)N(CCC(=O)NO)CCc1ccc(OC)cc1
InChIKey: ODXPQIQXCZULDZ-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 358.46, ALogP 1.57, HBA 5, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): CCCCS(=O)(=O)N(CCc1ccc(OC)cc1)CC(=O)NO
InChIKey: OELPJANQZHVRDN-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 344.43, ALogP 1.17, HBA 5, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): COC(=O)c1c(Cc2ccc(S(C)(=O)=O)cc2)c(=O)c2ccc(C(F)(F)F)nc2n1-c1ccccc1
InChIKey: CGUOXTCHDHXWRO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 alpha2 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 516.5, ALogP 4.19, HBA 7, HBD 0, PSA 95.33, QED 0.37
Compound (SMILES): COC(=O)c1c(Cc2ccc(C(=O)NCCO)cc2)c(=O)c2ccc(C(F)(F)F)nc2n1-c1ccccc1
InChIKey: YMIHNRVATUXFGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 alpha2 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 525.48, ALogP 3.5, HBA 7, HBD 2, PSA 110.52, QED 0.36
Compound (SMILES): COC(=O)c1c(CN2CCN(S(C)(=O)=O)CC2)c(=O)c2ccc(F)cc2n1-c1ccccc1
InChIKey: CYWPFAFZKKJPFQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 alpha2 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 473.53, ALogP 1.99, HBA 7, HBD 0, PSA 88.92, QED 0.53
Compound (SMILES): COC(=O)c1c(CN2CCC(S(C)(=O)=O)CC2)c(=O)c2ccc(F)cc2n1-c1ccccc1
InChIKey: GHLDPDGLXQCUNO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 alpha2 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 472.54, ALogP 2.93, HBA 7, HBD 0, PSA 85.68, QED 0.53
Compound (SMILES): COC(=O)c1c(CN2CCOCC2)c(=O)c2ccc(F)cc2n1-c1ccccc1
InChIKey: DODXRPDCYJJXKJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 alpha2 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 396.42, ALogP 2.75, HBA 6, HBD 0, PSA 60.77, QED 0.63