lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1ccc(O)c(F)c1)c1ccc(-c2ccccc2)cc1
InChIKey: QVHPKGCGEIQMSO-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P14927
Assay: Modulation of UQCRB in human HepG2 cells assessed as inhibition of HIF-1alpha for 4 hrs under 1%O2 by Western blot analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 343.38, ALogP 4, HBA 3, HBD 2, PSA 66.4, QED 0.7
Compound (SMILES): O=S(=O)(Nc1ccc(O)c(Cl)c1)c1ccc(-c2ccccc2)cc1
InChIKey: PAIKZAGYNQBCPL-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P14927
Assay: Modulation of UQCRB in human HepG2 cells assessed as inhibition of HIF-1alpha for 4 hrs under 1%O2 by Western blot analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 359.83, ALogP 4.51, HBA 3, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)ccc1O
InChIKey: ZHUKUTFVXZFATC-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P14927
Assay: Modulation of UQCRB in human HepG2 cells assessed as inhibition of HIF-1alpha for 4 hrs under 1%O2 by Western blot analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 369.4, ALogP 3.56, HBA 4, HBD 3, PSA 103.7, QED 0.6
Compound (SMILES): O=S(=O)(Nc1ccc(O)c2ccccc12)c1ccc(-c2ccccc2)cc1
InChIKey: ZLXLGHCZUBGOCL-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P14927
Assay: Modulation of UQCRB in human HepG2 cells assessed as inhibition of HIF-1alpha for 4 hrs under 1%O2 by Western blot analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.45, ALogP 5.01, HBA 3, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): O=S(=O)(Nc1cccc2c(O)cccc12)c1ccc(-c2ccccc2)cc1
InChIKey: VOVUNCRLXUULCK-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P14927
Assay: Modulation of UQCRB in human HepG2 cells assessed as inhibition of HIF-1alpha for 4 hrs under 1%O2 by Western blot analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.45, ALogP 5.01, HBA 3, HBD 2, PSA 66.4, QED 0.53
Compound (SMILES): O=S(=O)(Nc1cccc2cccc(O)c12)c1ccc(-c2ccccc2)cc1
InChIKey: SKYCSQDOYQRCFW-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P14927
Assay: Modulation of UQCRB in human HepG2 cells assessed as inhibition of HIF-1alpha for 4 hrs under 1%O2 by Western blot analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.45, ALogP 5.01, HBA 3, HBD 2, PSA 66.4, QED 0.53
Compound (SMILES): O=S(=O)(Nc1ccc(O)cc1)c1ccc2ccccc2c1
InChIKey: XJOAWESFAKLCSU-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P14927
Assay: Modulation of UQCRB in human HepG2 cells assessed as inhibition of HIF-1alpha for 4 hrs under 1%O2 by Western blot analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.35, ALogP 3.35, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc([O-])cc1)c1ccc(-c2ccccc2)cc1.[K+]
InChIKey: HKLWSXOMLXBWDQ-UHFFFAOYSA-M
Target: Cytochrome b-c1 complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P14927
Assay: Modulation of UQCRB in human HepG2 cells assessed as inhibition of HIF-1alpha for 4 hrs under 1%O2 by Western blot analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.39, ALogP 3.86, HBA 3, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): O=C1Sc2cc(S(=O)(=O)Nc3ccc(O)c4ccccc34)cc3cccc1c23
InChIKey: ZZAUVGINMLVAHF-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P14927
Assay: Modulation of UQCRB in human HepG2 cells assessed as inhibition of HIF-1alpha for 4 hrs under 1%O2 by Western blot analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.47, ALogP 4.75, HBA 5, HBD 2, PSA 83.47, QED 0.48
Compound (SMILES): CC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC31CCCC1)[C@@H](O)CC(C)(C)C2
InChIKey: XQVSUCVPHONOCM-YADARESESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP by fluorescence transfer assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 459.55, ALogP 7.12, HBA 3, HBD 1, PSA 42.35, QED 0.52
Compound (SMILES): CC(C)c1nc2c(c3c1[C@@H](c1cccc(C(F)(F)F)c1)OC31CCCC1)[C@@H](O)CC(C)(C)C2
InChIKey: BKBQCUXKCHRISG-YADARESESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP by fluorescence transfer assay
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 459.55, ALogP 7.12, HBA 3, HBD 1, PSA 42.35, QED 0.52
Compound (SMILES): CC(C)c1nc2c(c3c1[C@@H](c1ccc(OC(F)(F)F)cc1)OC31CCCC1)[C@@H](O)CC(C)(C)C2
InChIKey: FZFZHWCCNKCVFI-YADARESESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP by fluorescence transfer assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 475.55, ALogP 7, HBA 4, HBD 1, PSA 51.58, QED 0.52
Compound (SMILES): CC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cn1)OC31CCCC1)[C@@H](O)CC(C)(C)C2
InChIKey: YRWJRKJALJWXSQ-FDDCHVKYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP by fluorescence transfer assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 460.54, ALogP 6.51, HBA 4, HBD 1, PSA 55.24, QED 0.55
Compound (SMILES): CC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)nc1)OC31CCCC1)[C@@H](O)CC(C)(C)C2
InChIKey: ITXZOHXZVHUEMD-GAJHUEQPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP by fluorescence transfer assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 460.54, ALogP 6.51, HBA 4, HBD 1, PSA 55.24, QED 0.55
Compound (SMILES): CCc1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC31CCCC1)[C@@H](O)CC(C)(C)C2
InChIKey: MTUVDDPRZLURQM-WMZHIEFXSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP by fluorescence transfer assay
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 445.53, ALogP 6.56, HBA 3, HBD 1, PSA 42.35, QED 0.57
Compound (SMILES): CC1(C)Cc2nc(C3CCCC3)c3c(c2[C@@H](O)C1)C1(CCCC1)O[C@@H]3c1ccc(C(F)(F)F)cc1
InChIKey: XDWTXVGIGJYTGD-HFZDXXHNSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP by fluorescence transfer assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 485.59, ALogP 7.65, HBA 3, HBD 1, PSA 42.35, QED 0.47
Compound (SMILES): CC1(C)Cc2nc(C3CCOCC3)c3c(c2[C@@H](O)C1)C1(CCCC1)O[C@@H]3c1ccc(C(F)(F)F)cc1
InChIKey: OEXZMZYWASFLJV-HFZDXXHNSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP by fluorescence transfer assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 501.59, ALogP 6.89, HBA 4, HBD 1, PSA 51.58, QED 0.49
Compound (SMILES): CC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC3(C)C)[C@@H](O)CC(C)(C)C2
InChIKey: YDSOWCFXOXJMGU-HTAPYJJXSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP by fluorescence transfer assay
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 433.51, ALogP 6.58, HBA 3, HBD 1, PSA 42.35, QED 0.58
Compound (SMILES): CC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC31CCCCC1)[C@@H](O)CC(C)(C)C2
InChIKey: BIAFLADRKHVXOW-NBGIEHNGSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP by fluorescence transfer assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 473.58, ALogP 7.51, HBA 3, HBD 1, PSA 42.35, QED 0.49
Compound (SMILES): CC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC31CCOCC1)[C@@H](O)CC(C)(C)C2
InChIKey: HKASDKLLEVWKJA-YADARESESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP by fluorescence transfer assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 475.55, ALogP 6.35, HBA 4, HBD 1, PSA 51.58, QED 0.55
Compound (SMILES): CC(C)c1nc2c(c3c1[C@H](c1ccc(C(F)(F)F)cc1)OC31CCOCC1)[C@H](O)CC(C)(C)C2
InChIKey: HKASDKLLEVWKJA-DVECYGJZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP by fluorescence transfer assay
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 475.55, ALogP 6.35, HBA 4, HBD 1, PSA 51.58, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NCc1ccccc1
InChIKey: ZYWRGVYLRLGIGH-NGYIFUPDSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 522.65, ALogP 2.36, HBA 5, HBD 4, PSA 133.47, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: LAIDZDNQUGSWSC-JKFKMHIGSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 601.73, ALogP 1.01, HBA 7, HBD 5, PSA 193.63, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: BUMIQGBJDAPHGV-JKFKMHIGSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 590.64, ALogP 3.38, HBA 5, HBD 4, PSA 133.47, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NCc1ccc(CN(C)C)cc1
InChIKey: ZJLYONIWSJARJS-IDNYDCHQSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 579.74, ALogP 2.42, HBA 6, HBD 4, PSA 136.71, QED 0.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: BPEXHHDUXKPPRN-FKCCAMBISA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 536.67, ALogP 2.92, HBA 5, HBD 4, PSA 133.47, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: BPEXHHDUXKPPRN-WXAIXHMISA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 536.67, ALogP 2.92, HBA 5, HBD 4, PSA 133.47, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NCc1cn[nH]c1
InChIKey: FQPVAGMSUSGTOM-NBHGPNQESA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 512.61, ALogP 1.09, HBA 6, HBD 5, PSA 162.15, QED 0.28
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)NCC(=O)N1CCN(C)CC1
InChIKey: TTXHVPPAPYVFPS-LNBJVWSJSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 606.72, ALogP 0.13, HBA 7, HBD 4, PSA 157.02, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)NCC(=O)N1CCCCC1
InChIKey: IISCWURODGDTFA-LNBJVWSJSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 591.71, ALogP 1.37, HBA 6, HBD 4, PSA 153.78, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)NCC(=O)N1CCOCC1
InChIKey: JIEVVIHBXXJQCJ-CVJWPJSTSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 593.68, ALogP 0.22, HBA 7, HBD 4, PSA 163.01, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NCC(=O)N1CCN(C)CC1
InChIKey: VWNQAZSSUCNNNW-NGYIFUPDSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 572.71, ALogP -0.06, HBA 7, HBD 4, PSA 157.02, QED 0.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)NCC(=O)N1CCN(C(C)C)CC1
InChIKey: QYQZHNJGIGZGDH-KMDNEMHUSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 634.78, ALogP 0.91, HBA 7, HBD 4, PSA 157.02, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)N[C@@H](C)C(=O)N1CCN(C)CC1
InChIKey: BNUWHUVPEYIVAB-ZCUSHOGSSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 620.75, ALogP 0.52, HBA 7, HBD 4, PSA 157.02, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NCC(=O)N1CCc2ccccc2C1
InChIKey: LCCMITBVVQUZBD-JKJMAWGESA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 605.74, ALogP 1.75, HBA 6, HBD 4, PSA 153.78, QED 0.29
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)NCC(=O)N1CC[N+](C)(C)CC1.O=C[O-]
InChIKey: LGPISWSSFYTPNG-AOHUJMTJSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 621.76, ALogP 0.28, HBA 6, HBD 4, PSA 153.78, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12)C(=O)C(=O)NCC(=O)N1CCN(C)CC1
InChIKey: CJUPSZHEOFHTOV-PPSCSQRBSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 656.78, ALogP 1.29, HBA 7, HBD 4, PSA 157.02, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2)C(=O)C(=O)NCC(=O)N1CCN(C)CC1
InChIKey: XRLXYJBWEZTQDO-PWBSAUPBSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 650.82, ALogP 1.11, HBA 7, HBD 4, PSA 157.02, QED 0.25
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccnc2ccccc12)C(C)(C)C)C(=O)C(=O)NCC(=O)N1CCN(C(C)C)CC1
InChIKey: FGOVJPRNEYIZTJ-DETITRACSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 651.81, ALogP 1.26, HBA 8, HBD 4, PSA 169.91, QED 0.25
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N1Cc2ccccc2C1=O)C(C)(C)C)C(=O)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: ZPDOQGXBLCYVCI-VVMVZBAXSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 613.74, ALogP 1.24, HBA 7, HBD 4, PSA 184.84, QED 0.27
Compound (SMILES): CNC(=O)c1ccc(CNC(=O)C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N2Cc3ccccc3C2=O)C(C)(C)C)C(C)C)cc1
InChIKey: CNBGLCHLXFVGMJ-VFHOHQAYSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 591.71, ALogP 1.95, HBA 6, HBD 4, PSA 153.78, QED 0.29
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N1Cc2ccccc2C1=O)C(C)(C)C)C(=O)C(=O)NCc1ccc(CN(C)C)cc1
InChIKey: RYXLUZHHMOTRIL-JKJMAWGESA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 591.75, ALogP 2.65, HBA 6, HBD 3, PSA 127.92, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1cccc2ccccc12)C(C)(C)C)C(=O)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: KMPBNLSKMODTGI-IYKJZBSOSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 651.79, ALogP 2.16, HBA 7, HBD 5, PSA 193.63, QED 0.19
Compound (SMILES): COc1cccc(-c2ccccc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)n1
InChIKey: YYVZNVJHYCNNAS-OAHLLOKOSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of N-terminal His-tagged HSP90-alpha (unknown origin) after 2 hrs by spectrophotometry
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 361.41, ALogP 2.47, HBA 6, HBD 2, PSA 103.02, QED 0.74
Compound (SMILES): COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)n1
InChIKey: WSMQUUGTQYPVPD-OAHLLOKOSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of N-terminal His-tagged HSP90-alpha (unknown origin) after 2 hrs by spectrophotometry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 379.4, ALogP 2.6, HBA 6, HBD 2, PSA 103.02, QED 0.73
Compound (SMILES): COc1cccc(-c2cc(C)ccc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)n1
InChIKey: NCLIKZGVDCOYTP-MRXNPFEDSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of N-terminal His-tagged HSP90-alpha (unknown origin) after 2 hrs by spectrophotometry
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.43, ALogP 2.77, HBA 6, HBD 2, PSA 103.02, QED 0.73
Compound (SMILES): COc1ccc([C@H]2Cc3nc(N)nc(C)c3C(=O)N2)c(-c2cccc(OC)n2)c1
InChIKey: BMXFLWCPBQXDMF-MRXNPFEDSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of N-terminal His-tagged HSP90-alpha (unknown origin) after 2 hrs by spectrophotometry
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 391.43, ALogP 2.47, HBA 7, HBD 2, PSA 112.25, QED 0.7
Compound (SMILES): COc1cccc(-c2ccc(F)cc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)n1
InChIKey: XLMJRDQLZYJXGV-OAHLLOKOSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of N-terminal His-tagged HSP90-alpha (unknown origin) after 2 hrs by spectrophotometry
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 379.4, ALogP 2.6, HBA 6, HBD 2, PSA 103.02, QED 0.73
Compound (SMILES): COc1ccc(-c2cccc(OC)n2)c([C@H]2Cc3nc(N)nc(C)c3C(=O)N2)c1
InChIKey: ZILAGEBEZFRQBB-MRXNPFEDSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of N-terminal His-tagged HSP90-alpha (unknown origin) after 2 hrs by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.43, ALogP 2.47, HBA 7, HBD 2, PSA 112.25, QED 0.7
Compound (SMILES): CCOc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)n1
InChIKey: YZMLUOHUAMGPGS-MRXNPFEDSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of N-terminal His-tagged HSP90-alpha (unknown origin) after 2 hrs by spectrophotometry
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 393.42, ALogP 2.99, HBA 6, HBD 2, PSA 103.02, QED 0.71
Compound (SMILES): Cc1nc(N)nc2c1C(=O)N[C@@H](c1ccc(F)cc1-c1cccc(O)n1)C2
InChIKey: GRCCNDPONYAFAF-CQSZACIVSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of N-terminal His-tagged HSP90-alpha (unknown origin) after 2 hrs by spectrophotometry
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 365.37, ALogP 2.3, HBA 6, HBD 3, PSA 114.02, QED 0.64
Compound (SMILES): COc1cncc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)n1
InChIKey: XRFHWSYKRFEPRA-CYBMUJFWSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of N-terminal His-tagged HSP90-alpha (unknown origin) after 2 hrs by spectrophotometry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 380.38, ALogP 2, HBA 7, HBD 2, PSA 115.91, QED 0.71
Compound (SMILES): COc1nc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)cnc1C
InChIKey: RWORIWVOIKMLHF-CQSZACIVSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of N-terminal His-tagged HSP90-alpha (unknown origin) after 2 hrs by spectrophotometry
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 394.41, ALogP 2.31, HBA 7, HBD 2, PSA 115.91, QED 0.7
Compound (SMILES): COc1nc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)cnc1N
InChIKey: UBZCNOJGKIKFTO-GFCCVEGCSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of N-terminal His-tagged HSP90-alpha (unknown origin) after 2 hrs by spectrophotometry
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 395.4, ALogP 1.58, HBA 8, HBD 3, PSA 141.93, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)s1
InChIKey: DKQUDOVNDMRXNZ-CYBMUJFWSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of N-terminal His-tagged HSP90-alpha (unknown origin) after 2 hrs by spectrophotometry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 384.44, ALogP 3.27, HBA 6, HBD 2, PSA 90.13, QED 0.72
Compound (SMILES): COc1ncc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)s1
InChIKey: ZDVWPCBCFQRVOL-GFCCVEGCSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of N-terminal His-tagged HSP90-alpha (unknown origin) after 2 hrs by spectrophotometry
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 385.42, ALogP 2.67, HBA 7, HBD 2, PSA 103.02, QED 0.72
Compound (SMILES): COc1nc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)cs1
InChIKey: BNOYRDUPHFYYTI-GFCCVEGCSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of N-terminal His-tagged HSP90-alpha (unknown origin) after 2 hrs by spectrophotometry
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 385.42, ALogP 2.67, HBA 7, HBD 2, PSA 103.02, QED 0.72
Compound (SMILES): COc1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1
InChIKey: PFUHEDXCYMUYNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 308.34, ALogP 2.75, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): COc1ccc(-c2cccc3nc(N)nn23)cc1
InChIKey: KDFOHQVJEDFFOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 3055 nM (pChEMBL 5.510000228881836)
Descriptors: MW 240.27, ALogP 1.99, HBA 5, HBD 1, PSA 65.44, QED 0.74
Compound (SMILES): COc1ccc(-c2cccc3nc(N(C)C)nn23)cc1
InChIKey: QUPSGGJCHCSDGG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.32, ALogP 2.47, HBA 5, HBD 0, PSA 42.66, QED 0.73
Compound (SMILES): COc1ccc(-c2cccc3nc(NC(=O)C4(C)CC4)nn23)cc1
InChIKey: TZSYVRPWOFQEBE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.37, ALogP 3.14, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): COc1ccc(-c2cccc3nc(N(C)C(=O)C4CC4)nn23)cc1
InChIKey: MHZQSFYEHHVFDN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.37, ALogP 2.78, HBA 5, HBD 0, PSA 59.73, QED 0.74
Compound (SMILES): COc1ccc(-c2cccc3nc(NS(=O)(=O)C4CC4)nn23)cc1
InChIKey: RTQNXNBUCKFMMB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 344.4, ALogP 2.31, HBA 6, HBD 1, PSA 85.59, QED 0.77
Compound (SMILES): COc1ccc(-c2cccc3nc(NC(=O)C(C)C)nn23)cc1
InChIKey: AMZZYDWABRUTDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.36, ALogP 3, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): COc1ccc(-c2cccc3nc(NC(C)=O)nn23)cc1
InChIKey: XOWJHOYWSTZXPY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 282.3, ALogP 2.36, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): COc1ccc(-c2cccc3nc(NC(=O)c4ccccc4)nn23)cc1
InChIKey: XCUIKIYPUSLOMQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 3.66, HBA 5, HBD 1, PSA 68.52, QED 0.61
Compound (SMILES): COc1ccc(-c2cccc3nc(N4CCCCC4)nn23)cc1
InChIKey: IHHUHQZSOJHFSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 3.4, HBA 5, HBD 0, PSA 42.66, QED 0.74
Compound (SMILES): COc1ccc(-c2cccc3nc(NCC4CC4)nn23)cc1
InChIKey: PZCLJXGGAKCDRC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.36, ALogP 3.23, HBA 5, HBD 1, PSA 51.45, QED 0.78
Compound (SMILES): CNC(=O)Nc1nc2cccc(-c3ccc(OC)cc3)n2n1
InChIKey: UHXSMSKRCHMAHL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 297.32, ALogP 2.16, HBA 5, HBD 2, PSA 80.55, QED 0.78
Compound (SMILES): COc1ccc(-c2cccc3nc(-c4cccnc4)nn23)cc1
InChIKey: HUYPBQIUIMXTTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.34, ALogP 3.47, HBA 5, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): COc1ccc(-c2cccc3nc(Nc4ccc(NC(C)=O)cc4)nn23)cc1
InChIKey: QMXHHOCQGSUOIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 373.42, ALogP 4.11, HBA 6, HBD 2, PSA 80.55, QED 0.55
Compound (SMILES): CCC(=O)Nc1nc2cccc(-c3ccc(OC)cc3)n2n1
InChIKey: QPJSGVYDUHRFQB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 1979 nM (pChEMBL 5.699999809265137)
Descriptors: MW 296.33, ALogP 2.75, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccccc3)n2n1)C1CC1
InChIKey: SJQFGNDHBJDHCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 278.31, ALogP 2.74, HBA 4, HBD 1, PSA 59.29, QED 0.8
Compound (SMILES): COc1ccccc1-c1cccc2nc(NC(=O)C3CC3)nn12
InChIKey: FFPLNPGVZNILRM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 308.34, ALogP 2.75, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): O=C(Nc1nc2cccc(-c3cccc4ncccc34)n2n1)C1CC1
InChIKey: XGHWOOPDOGOVER-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 2554 nM (pChEMBL 5.590000152587891)
Descriptors: MW 329.36, ALogP 3.29, HBA 5, HBD 1, PSA 72.18, QED 0.63
Compound (SMILES): COc1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cn1
InChIKey: IDAKMDHTFHKJTR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 309.33, ALogP 2.15, HBA 6, HBD 1, PSA 81.41, QED 0.8
Compound (SMILES): COc1ncc(-c2cccc3nc(NC(=O)C4CC4)nn23)cn1
InChIKey: UBTOFMZKMHBMIK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 310.32, ALogP 1.54, HBA 7, HBD 1, PSA 94.3, QED 0.79
Compound (SMILES): O=C(Nc1nc2cccc(-c3cn[nH]c3)n2n1)C1CC1
InChIKey: JFJSKASPXVFXEO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 1351 nM (pChEMBL 5.869999885559082)
Descriptors: MW 268.28, ALogP 1.47, HBA 5, HBD 2, PSA 87.97, QED 0.75
Compound (SMILES): COCc1cccc(-c2cccc3nc(NC(=O)C4CC4)nn23)c1
InChIKey: ZUYZYWJEYWDGSL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 322.37, ALogP 2.89, HBA 5, HBD 1, PSA 68.52, QED 0.78
Compound (SMILES): O=C(Nc1nc2cccc(-c3cccc(OCc4ccccc4)c3)n2n1)C1CC1
InChIKey: AKDKCIMVICLWIO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 384.44, ALogP 4.32, HBA 5, HBD 1, PSA 68.52, QED 0.54
Compound (SMILES): CC(C)(C)OCc1ccccc1-c1cccc2nc(NC(=O)C3CC3)nn12
InChIKey: VWNCPJLITIORKC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 4.06, HBA 5, HBD 1, PSA 68.52, QED 0.74
Compound (SMILES): CCOc1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1
InChIKey: YKOFYSPKSFWUQI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 322.37, ALogP 3.14, HBA 5, HBD 1, PSA 68.52, QED 0.78
Compound (SMILES): CCOc1ccc(-c2c(OC)ccc3nc(NC(=O)C4CC4)nn23)cc1
InChIKey: QHANQMWEZFCHMT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 3012 nM (pChEMBL 5.519999980926514)
Descriptors: MW 352.39, ALogP 3.15, HBA 6, HBD 1, PSA 77.75, QED 0.74
Compound (SMILES): CCOc1ccc(-c2cccn3nc(NC(=O)C4CC4)nc23)cc1
InChIKey: KYMVCADOJASOEV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 322.37, ALogP 3.14, HBA 5, HBD 1, PSA 68.52, QED 0.78
Compound (SMILES): CCOc1ccc(-c2nccc3nc(NC(=O)C4CC4)nn23)cc1
InChIKey: LQRZDTDSGOMFRF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 323.36, ALogP 2.54, HBA 6, HBD 1, PSA 81.41, QED 0.78
Compound (SMILES): CCOc1ccc(-c2cncc3nc(NC(=O)C4CC4)nn23)cc1
InChIKey: OAEUCRPDDJBSHT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 3098 nM (pChEMBL 5.510000228881836)
Descriptors: MW 323.36, ALogP 2.54, HBA 6, HBD 1, PSA 81.41, QED 0.78
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(NS(=O)(=O)C4CC4)cc3)n2n1)C1CC1
InChIKey: SPMMQJFOUIZPPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 397.46, ALogP 2.65, HBA 6, HBD 2, PSA 105.46, QED 0.67
Compound (SMILES): O=C(NCCc1ccn(-c2ccccc2)n1)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1
InChIKey: PJVRYNDSKFSXRV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 491.56, ALogP 3.9, HBA 7, HBD 2, PSA 106.21, QED 0.34
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(Cc4ccc(O)c(CO)c4)cc3)n2n1)C1CC1
InChIKey: OJDRVJFLSIDYTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 414.47, ALogP 3.53, HBA 6, HBD 3, PSA 99.75, QED 0.45
Compound (SMILES): N#CCc1ccccc1NCc1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1
InChIKey: MACBUYCJZAASKV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 422.49, ALogP 4.42, HBA 6, HBD 2, PSA 95.11, QED 0.46
Compound (SMILES): N#Cc1ccc(OCC2CN(c3ccc(-c4cccc5nc(NC(=O)C6CC6)nn45)cc3)C2)cc1
InChIKey: JIIRCKKPTYSKOP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 464.53, ALogP 4.13, HBA 7, HBD 1, PSA 95.55, QED 0.44
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(CN4CCOCC4)cc3)n2n1)C1CC1
InChIKey: XDPDUHYHLILQIX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: In vitro inhibition assay using various enzyme.
Measurement: IC50 = 38.73 nM (pChEMBL 7.409999847412109)
Descriptors: MW 377.45, ALogP 2.58, HBA 6, HBD 1, PSA 71.76, QED 0.74
Compound (SMILES): CN1CCN(Cc2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)CC1
InChIKey: SXWRNFZIFKCSFO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 390.49, ALogP 2.49, HBA 6, HBD 1, PSA 65.77, QED 0.73
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(CNC(=O)C(F)(F)F)cc3)n2n1)C1CC1
InChIKey: MPBHPDLHHIZHAH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 403.36, ALogP 2.92, HBA 5, HBD 2, PSA 88.39, QED 0.69
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(CN4CCC(F)(F)CC4)cc3)n2n1)C1CC1
InChIKey: PFKFICBDHPHHLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 411.46, ALogP 3.98, HBA 5, HBD 1, PSA 62.53, QED 0.69
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(CNC4CCS(=O)(=O)C4)cc3)n2n1)C1CC1
InChIKey: UABXGLFOIASIQY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 425.51, ALogP 2.02, HBA 7, HBD 2, PSA 105.46, QED 0.63
Compound (SMILES): O=C([O-])c1cnn(Cc2ccc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)cc2)c1.[Na+]
InChIKey: OEJSBPQVEMGCGH-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 496.47, ALogP 6.09, HBA 7, HBD 1, PSA 94.04, QED 0.31
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(cnn4CCC(=O)[O-])c3)no2)cc1Cl.[Na+]
InChIKey: FXJQVCYNBNOHLG-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 426.86, ALogP 4.67, HBA 7, HBD 1, PSA 103.27, QED 0.46
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3cnn4CCC(=O)[O-])no2)cc1Cl.[Na+]
InChIKey: DIXCGVMXSICCHD-UHFFFAOYSA-M
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.86, ALogP 4.67, HBA 7, HBD 1, PSA 103.27, QED 0.46
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3CNC4)no2)cc1Cl
InChIKey: SQGHDWNCLUHUBQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 355.83, ALogP 4.45, HBA 5, HBD 1, PSA 60.18, QED 0.75
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCNCC4)no2)cc1Cl
InChIKey: FHCSSUVFKCJFPU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 383.88, ALogP 4.53, HBA 5, HBD 1, PSA 60.18, QED 0.72
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCNCC4)no2)cc1C#N
InChIKey: JZCRIRXTEVZEFM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.44, ALogP 3.75, HBA 6, HBD 1, PSA 83.97, QED 0.75
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCNC4)no2)cc1C#N
InChIKey: AHSPGSWUSCHUKP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 360.42, ALogP 3.71, HBA 6, HBD 1, PSA 83.97, QED 0.76
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCNC4)no2)cc1Cl
InChIKey: NVLKMKAPBOZFEE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.85, ALogP 4.49, HBA 5, HBD 1, PSA 60.18, QED 0.73
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCCNC4)no2)cc1Cl
InChIKey: ZIKCKGOPRBKLAG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 385.85, ALogP 4.33, HBA 6, HBD 1, PSA 69.41, QED 0.72
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CNCCO4)no2)cc1Cl
InChIKey: KKVGKSMAHVWODP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.85, ALogP 4.33, HBA 6, HBD 1, PSA 69.41, QED 0.72
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CNCCO4)no2)cc1C#N
InChIKey: MDSOLERLUPVGPZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.42, ALogP 3.54, HBA 7, HBD 1, PSA 93.2, QED 0.74
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCNCC4)no2)cc1Cl
InChIKey: XVYKGKDQSOIGSX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 383.88, ALogP 4.53, HBA 5, HBD 1, PSA 60.18, QED 0.72
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCNCC4)no2)cc1C#N
InChIKey: RTRZFYMJCYAKIH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 374.44, ALogP 3.75, HBA 6, HBD 1, PSA 83.97, QED 0.75
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)OCCNC4)no2)cc1Cl
InChIKey: YNTQRLRRXGQAKF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 385.85, ALogP 4.33, HBA 6, HBD 1, PSA 69.41, QED 0.72
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)OCCNC4)no2)cc1C#N
InChIKey: PETADGXKCZJHFP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 376.42, ALogP 3.54, HBA 7, HBD 1, PSA 93.2, QED 0.74
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCCNC4)no2)cc1Cl
InChIKey: SXPOGYKLHIRPDW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 383.88, ALogP 4.88, HBA 5, HBD 1, PSA 60.18, QED 0.7
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCCNC4)no2)cc1C#N
InChIKey: XXKZHGJIUKLTML-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 374.44, ALogP 4.1, HBA 6, HBD 1, PSA 83.97, QED 0.74
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCCNC4)no2)cc1Cl
InChIKey: BMTFWEBWNFTECY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 383.88, ALogP 4.88, HBA 5, HBD 1, PSA 60.18, QED 0.7
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3CN(CCC(=O)O)C4)no2)cc1Cl
InChIKey: OHZHEQVHDAJUDZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.89, ALogP 4.63, HBA 6, HBD 1, PSA 88.69, QED 0.59
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3CN(CCCC(=O)O)C4)no2)cc1Cl
InChIKey: PVNSGOZBJZBKCA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 441.92, ALogP 5.02, HBA 6, HBD 1, PSA 88.69, QED 0.52
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3CN(CCCC(=O)O)C4)no2)cc1C#N
InChIKey: WIFSFYGVGXWESR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 432.48, ALogP 4.24, HBA 7, HBD 1, PSA 112.48, QED 0.56
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCN(CCC(=O)O)CC4)no2)cc1Cl
InChIKey: FJWCJLJWHZKAAD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 455.94, ALogP 4.72, HBA 6, HBD 1, PSA 88.69, QED 0.55
Compound (SMILES): COc1ccc(C(=O)CC2(O)C(=O)Nc3c(OC)ccc(OC)c32)cc1
InChIKey: FYMRVVQYPVXIDA-UHFFFAOYSA-N
Target: Friend leukemia integration 1 transcription factor (Proto-oncogene Fli-1)/RNA-binding protein EWS (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q01543
Assay: Inhibition of transcriptional activity of full-length EWS-FLI1 (unknown origin) expressed in COS7 cells by NR0B1-luciferase reporter gene assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 357.36, ALogP 2.13, HBA 6, HBD 2, PSA 94.09, QED 0.77
Compound (SMILES): COc1ccc(C(=O)CC2(O)C(=O)Nc3ccccc32)cc1
InChIKey: WOVYMECRFRPIIW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.31, ALogP 2.11, HBA 4, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): CSc1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1
InChIKey: VCSLPGDBORAHDP-UHFFFAOYSA-N
Target: Friend leukemia integration 1 transcription factor (Proto-oncogene Fli-1)/RNA-binding protein EWS (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q01543
Assay: Inhibition of transcriptional activity of full-length EWS-FLI1 (unknown origin) expressed in COS7 cells by NR0B1-luciferase reporter gene assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 382.27, ALogP 4.13, HBA 4, HBD 2, PSA 66.4, QED 0.62