lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCC3(C(=O)O)CCCCC3)C[C@@H]21
InChIKey: WAOZNBXSEVIAGX-MBOZVWFJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 462.56, ALogP 6.21, HBA 2, HBD 2, PSA 56.33, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)NO
InChIKey: HMGPSDPNANTYKH-AATRIKPKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 197.62, ALogP 1.86, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(O)cc2o1.O=C(O)C(F)(F)F
InChIKey: JPWUVSFXXSHCBK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 376.42, ALogP 2.97, HBA 8, HBD 3, PSA 115.02, QED 0.5
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(NC(=O)Nc3ccccc3)cc2o1
InChIKey: XNBSXZPUCHTGOH-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 494.56, ALogP 4.9, HBA 8, HBD 4, PSA 135.92, QED 0.27
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Nc3ccc(F)cc3)cc2o1
InChIKey: VLVHQBFVVDATII-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 469.52, ALogP 5.14, HBA 8, HBD 3, PSA 106.82, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc3nc(-c4cc(-c5cnn(C6CCNCC6)c5)cnc4N)oc3c2)cc1
InChIKey: QHJAGBLQKDHNBD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 572.65, ALogP 4.08, HBA 10, HBD 4, PSA 170.06, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2c1
InChIKey: XKXYRXXCVLIHQY-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 417.47, ALogP 3.22, HBA 8, HBD 3, PSA 123.89, QED 0.47
Compound (SMILES): COc1ccc2[nH]c(C)c(/C=C/C(=O)c3ccncc3)c2c1
InChIKey: UPJCYXIOWHZRLU-GQCTYLIASA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of N-terminal His-tagged human PIKfyve expressed in Sf9 insect cells incubated for 1 hr by enzyme assay
Measurement: IC50 = 5.05 nM (pChEMBL 8.300000190734863)
Descriptors: MW 292.34, ALogP 3.78, HBA 3, HBD 1, PSA 54.98, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: ALLFOBCVMVMHJI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant after 1.5 hr by FRET assay
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 528.62, ALogP 3.81, HBA 8, HBD 2, PSA 106.17, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N(C)C)cc4OC)nc32)c1
InChIKey: JKYJOELEQGFEIS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant after 1.5 hr by FRET assay
Measurement: IC50 = 4.95 nM (pChEMBL 8.300000190734863)
Descriptors: MW 473.54, ALogP 4.12, HBA 7, HBD 2, PSA 102.93, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCCCC5)cc4OC)nc32)c1
InChIKey: LVNSLWQSIRXKLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant after 1.5 hr by FRET assay
Measurement: IC50 = 10.42 nM (pChEMBL 7.980000019073486)
Descriptors: MW 513.6, ALogP 5.05, HBA 7, HBD 2, PSA 102.93, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCOCC5)cc4OC)nc32)c1
InChIKey: MYGPUCMHVBVSTH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant after 1.5 hr by FRET assay
Measurement: IC50 = 10.33 nM (pChEMBL 7.989999771118164)
Descriptors: MW 515.57, ALogP 3.89, HBA 8, HBD 2, PSA 112.16, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCCN(C)CC5)cc4OC)nc32)c1
InChIKey: VQXJJEGSNGGQJK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant after 1.5 hr by FRET assay
Measurement: IC50 = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 542.64, ALogP 4.2, HBA 8, HBD 2, PSA 106.17, QED 0.43
Compound (SMILES): NC1(c2ccc(-c3nn4ccnc4cc3-c3ccccc3)cc2)CCC1
InChIKey: GRIWUEMXZJIXMP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: TR-FRET assay: Akt1 inhibitory activity of compounds of the present invention was quantified employing the Akt1 TR-FRET assay as described in the following paragraphs. His-tagged human recombinant kinase full-length Akt1 expressed in insect cells was purchased form Invitrogen (part number PV 3599). As substrate for the kinase reaction the biotinylated peptide biotin-Ahx-KKLNRTLSFAEPG (C-terminus in amide form) was used which can be purchased e.g. from the company Biosynthan GmbH (Berlin-Buch, Germany).For the assay 50 nl of a 100 fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 2 ul of a solution of Akt1 in assay buffer [50 mM TRIS/HCl pH 7.5, 5 mM MgCl2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22 C. to allow pre-binding of the test compounds to the enzyme before the start of the kinase reaction.
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 340.43, ALogP 4.4, HBA 4, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): NC1(c2ccc(-c3nc4ccccn4c3-c3ccccc3)cc2)CCC1
InChIKey: ABXVUGZVUCYNCO-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: For the assay 50 nl of a 100 fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCl pH 7.5, 5 mM MgCl2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22 C. to allow prebinding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 uM=>final conc. in the 5 ul assay volume is 10 uM) and substrate (1.67 uM=>final conc. in the 5 ul assay volume is 1 uM) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt2 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 339.44, ALogP 5.01, HBA 3, HBD 1, PSA 43.32, QED 0.57
Compound (SMILES): NC(=O)c1ccn2c(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc2c1
InChIKey: JBTAEEKPONTXSL-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET Assay: For the assay 50 nl of a 100 fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCl pH 7.5, 5 mM MgCl2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22 C. to allow prebinding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 uM=>final conc. in the 5 ul assay volume is 10 uM) and substrate (1.67 uM=>final conc. in the 5 ul assay volume is 1 uM) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt2 in the assay was adjusted depending of the activity of the enzyme lot.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 382.47, ALogP 4.11, HBA 4, HBD 2, PSA 86.41, QED 0.56
Compound (SMILES): CN1C/C=C/COCC2CCCN(C2)c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: LNYUDKNXQXNIDZ-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.51, ALogP 3.45, HBA 6, HBD 1, PSA 53.52, QED 0.71
Compound (SMILES): CN1C/C=C/CCn2ccc3ccc(cc32)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: POMYHNIMGZPDRA-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 395.51, ALogP 5.23, HBA 5, HBD 1, PSA 45.98, QED 0.41
Compound (SMILES): C1=C/Cn2ccc3ccc(cc32)-c2ccnc(n2)Nc2cccc(c2)COC/1
InChIKey: GHBIFDBGDNHWRO-OWOJBTEDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 368.44, ALogP 4.93, HBA 5, HBD 1, PSA 51.97, QED 0.45
Compound (SMILES): CN1C/C=C/CCOc2cc(ccn2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: GILWXCHDCXNXEJ-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 373.46, ALogP 4.05, HBA 6, HBD 1, PSA 63.17, QED 0.6
Compound (SMILES): CN1C/C=C/COCc2cncc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: QYHOUFKSRXQWPG-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 3.8, HBA 6, HBD 1, PSA 63.17, QED 0.6
Compound (SMILES): C1=C/COCc2cncc(c2)-c2ccnc(n2)Nc2cccc(c2)COC/1
InChIKey: TWRIPCVWWMPBCA-OWOJBTEDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 360.42, ALogP 3.89, HBA 6, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): CN1C/C=C/COCc2ccc(o2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: NAMNDYOCPPYNFK-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 362.43, ALogP 4, HBA 6, HBD 1, PSA 63.42, QED 0.61
Compound (SMILES): C1=C/COCc2ccc(o2)-c2ccnc(n2)Nc2cccc(c2)COC/1
InChIKey: RADMAAOUVWABJD-OWOJBTEDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 349.39, ALogP 4.08, HBA 6, HBD 1, PSA 69.41, QED 0.62
Compound (SMILES): C1=C/Cn2ccc3ccc(cc32)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)COC/1
InChIKey: OEOVBBKVSXNPSX-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 481.6, ALogP 5.4, HBA 7, HBD 1, PSA 64.44, QED 0.39
Compound (SMILES): Cc1cnc2nc1-c1ccc3ccn(c3c1)C/C=C/COCc1cc(ccc1OCCN1CCCC1)N2
InChIKey: LMRBJOUAEXZHHL-SNAWJCMRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 495.63, ALogP 5.71, HBA 7, HBD 1, PSA 64.44, QED 0.37
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cncc(c2)COC/1
InChIKey: UDJDOFKOOAFZRH-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 473.58, ALogP 4.36, HBA 8, HBD 1, PSA 81.63, QED 0.56
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccnc(c2)OCC/1
InChIKey: OXTDGTVIBFENNG-DAFODLJHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 473.58, ALogP 4.61, HBA 8, HBD 1, PSA 81.63, QED 0.55
Compound (SMILES): Cc1cnc2nc1-c1ccnc(c1)OCC/C=C/COCc1cc(ccc1OCCN1CCCC1)N2
InChIKey: DWMYQJBUFRLTQG-GORDUTHDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 487.6, ALogP 4.92, HBA 8, HBD 1, PSA 81.63, QED 0.52
Compound (SMILES): CN1C/C=C/COCc2ccc(o2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1
InChIKey: RVBGHTGHDLQSCG-SNAWJCMRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 475.59, ALogP 4.47, HBA 8, HBD 1, PSA 75.89, QED 0.55
Compound (SMILES): CN1C/C=C/COCc2ccc(s2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1
InChIKey: SWWXXPBMWZJWOL-SNAWJCMRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 491.66, ALogP 4.94, HBA 8, HBD 1, PSA 62.75, QED 0.52
Compound (SMILES): COCCOc1ccc2cc1CN(C)C/C=C/COCc1ccc(o1)-c1ccnc(n1)N2
InChIKey: CTVGUZZYYBOQJM-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 436.51, ALogP 4.02, HBA 8, HBD 1, PSA 81.88, QED 0.49
Compound (SMILES): Cc1cc(SC(CC2CC2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: MQWQMHPKGLTROT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at human PPARgamma expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.6, ALogP 7.54, HBA 5, HBD 1, PSA 59.42, QED 0.3
Compound (SMILES): Cc1cc(SC(Cc2c(F)cccc2C(F)(F)F)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: TZFKQLSFWPNBEM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at human PPARgamma expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 629.62, ALogP 9.14, HBA 5, HBD 1, PSA 59.42, QED 0.15
Compound (SMILES): Cc1cc(SC(Cc2c(Cl)cccc2Cl)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: OMTXFQXTLSQCDH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at human PPARgamma expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.52, ALogP 9.29, HBA 5, HBD 1, PSA 59.42, QED 0.19
Compound (SMILES): Cc1cc(SC(Cc2ccc(F)cc2F)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: UDYJBTDOLSXTBP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at human PPARgamma expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.61, ALogP 8.26, HBA 5, HBD 1, PSA 59.42, QED 0.16
Compound (SMILES): Cc1cc(SC(Cc2cc(F)ccc2F)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: MFOHCQKSWDSUDO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at human PPARgamma expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.61, ALogP 8.26, HBA 5, HBD 1, PSA 59.42, QED 0.16
Compound (SMILES): Cc1cc(SC(Cc2cc(F)c(F)c(F)c2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: VRQBNZLPOKTLAT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at human PPARgamma expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 597.6, ALogP 8.4, HBA 5, HBD 1, PSA 59.42, QED 0.12
Compound (SMILES): Cc1cc(SC(Cc2c(F)c(F)c(F)c(F)c2F)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: QAYIVENIKDHQKG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at human PPARgamma expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 633.58, ALogP 8.68, HBA 5, HBD 1, PSA 59.42, QED 0.09
Compound (SMILES): Cc1cc(SC(Cc2ccc(-c3ccccc3)cc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: CRHWCJFQSNFQMK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at human PPARgamma expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 619.73, ALogP 9.65, HBA 5, HBD 1, PSA 59.42, QED 0.16
Compound (SMILES): Cc1cc(SC(Cc2cccc3ccccc23)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: ZLIUZMRTTZRXTE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at human PPARgamma expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 593.69, ALogP 9.14, HBA 5, HBD 1, PSA 59.42, QED 0.17
Compound (SMILES): Cc1cc(SC(c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)C(c2ccccc2)c2ccccc2)ccc1OCC(=O)O
InChIKey: PDWRXBMAHCWIFE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at human PPARgamma expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 619.73, ALogP 9.57, HBA 5, HBD 1, PSA 59.42, QED 0.16
Compound (SMILES): CCC(Sc1ccc(OCC(=O)O)c(C)c1)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIKey: ZFXIEQFQUDNRDD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at human PPARgamma expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.56, ALogP 7.15, HBA 5, HBD 1, PSA 59.42, QED 0.35
Compound (SMILES): CCCC(Sc1ccc(OCC(=O)O)c(C)c1)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIKey: NSJOUOFECXFWLG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at human PPARgamma expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.59, ALogP 7.54, HBA 5, HBD 1, PSA 59.42, QED 0.31
Compound (SMILES): CCCCC(Sc1ccc(OCC(=O)O)c(C)c1)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIKey: JYVHKHHKUPLYOZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at human PPARgamma expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.62, ALogP 7.93, HBA 5, HBD 1, PSA 59.42, QED 0.28
Compound (SMILES): Cc1cc(SC(CC(C)C)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: XSSCXIKATZTDKI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at human PPARgamma expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.62, ALogP 7.79, HBA 5, HBD 1, PSA 59.42, QED 0.3
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cc(co2)COC/1
InChIKey: IPKRPPJQWDGNHK-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 462.55, ALogP 4.56, HBA 8, HBD 1, PSA 81.88, QED 0.57
Compound (SMILES): COCCOc1ccc2cc1CN(C)C/C=C/COCc1ccc(s1)-c1ccnc(n1)N2
InChIKey: GBFWZCHKVJJGKE-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 452.58, ALogP 4.49, HBA 8, HBD 1, PSA 68.74, QED 0.46
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccc(s2)COC/1
InChIKey: HXETYVYQZULBML-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 478.62, ALogP 5.03, HBA 8, HBD 1, PSA 68.74, QED 0.53
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2csc(c2)COC/1
InChIKey: HJLQTCJLJAJRFH-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 478.62, ALogP 5.03, HBA 8, HBD 1, PSA 68.74, QED 0.53
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccc(o2)COC/1
InChIKey: NNXDIGHYPZHXTR-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 462.55, ALogP 4.56, HBA 8, HBD 1, PSA 81.88, QED 0.57
Compound (SMILES): C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2coc(c2)COC/1
InChIKey: NVQBQWBWTJVBDD-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 462.55, ALogP 4.56, HBA 8, HBD 1, PSA 81.88, QED 0.57
Compound (SMILES): C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes assessed as decrease in formation of resorufin from ethoxyresorufin substrate after 5 mins by LC-MS/MS
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.59, ALogP 4.47, HBA 7, HBD 1, PSA 67.68, QED 0.67
Compound (SMILES): COC1Cc2ccccc2C2(CCN(Cc3ccccc3)C2)O1
InChIKey: KJPADGVBRUXDGM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by solid scintillation counting
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 309.41, ALogP 3.33, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): COC1Cc2ccccc2C2(CCN(CCc3ccccc3)C2)O1
InChIKey: SZKMNTJJJQIEAB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by solid scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 323.44, ALogP 3.38, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): COC1Cc2ccccc2C2(CCN(CCCCc3ccccc3)C2)O1
InChIKey: GCZKQSXITDZRGB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by solid scintillation counting
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 351.49, ALogP 4.16, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): CCCCN1CCC2(C1)OC(OC)Cc1ccccc12
InChIKey: WXYGKEYRLBEHNW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by solid scintillation counting
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 275.39, ALogP 2.93, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CCCCCCCCN1CCC2(C1)OC(OC)Cc1ccccc12
InChIKey: QVOZSXPZQUDNCZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by solid scintillation counting
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 331.5, ALogP 4.49, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): COC1OC2(CCN(CCc3ccccc3)C2)c2ccccc21
InChIKey: NFJZXOGXNFLZDN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by solid scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 309.41, ALogP 3.51, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): COC1OC2(CCN(CCCCc3ccccc3)C2)c2ccccc21
InChIKey: FYTIWXPCVXQIHB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by solid scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 337.46, ALogP 4.29, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): CCCCN1CCC2(C1)OC(OC)c1ccccc12
InChIKey: LIJLWEYHDGHOCR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by solid scintillation counting
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 261.37, ALogP 3.06, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CCCCCCCCN1CCC2(C1)OC(OC)c1ccccc12
InChIKey: PVYPOQGJHDQGBC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by solid scintillation counting
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 317.47, ALogP 4.62, HBA 3, HBD 0, PSA 21.7, QED 0.65
Compound (SMILES): COC1OC2(CCN(CCCCn3ccnc3)C2)c2ccccc21
InChIKey: VXHNMCCMEHPVPA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by solid scintillation counting
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 327.43, ALogP 2.94, HBA 5, HBD 0, PSA 39.52, QED 0.76
Compound (SMILES): COC1OC2(CCN(Cc3ccccc3)C2)c2ccccc21
InChIKey: UESQXYVCMWWENY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 180 mins by solid scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 295.38, ALogP 3.46, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1Cl
InChIKey: TXKKRFMQAMLXOL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 421.87, ALogP 4.71, HBA 3, HBD 1, PSA 57.61, QED 0.76
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cccc(Cl)c1
InChIKey: ZNCBRIJRDWKHRF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 421.87, ALogP 4.71, HBA 3, HBD 1, PSA 57.61, QED 0.76
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1Br
InChIKey: GBGXQVBPMITOOW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 466.32, ALogP 4.82, HBA 3, HBD 1, PSA 57.61, QED 0.69
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1F
InChIKey: LHGFALDPWSWDGB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 405.41, ALogP 4.2, HBA 3, HBD 1, PSA 57.61, QED 0.76
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1C#N
InChIKey: KHTIODAPQBJHNM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 412.43, ALogP 3.93, HBA 4, HBD 1, PSA 81.4, QED 0.81
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1C(F)(F)F
InChIKey: MDSBUPLTPOVKDM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 455.42, ALogP 5.08, HBA 3, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: RVSMHOADONLESA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 432.42, ALogP 3.97, HBA 5, HBD 1, PSA 100.75, QED 0.55
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1C1CC1
InChIKey: HREWKBJAZORBQC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.49, ALogP 4.94, HBA 3, HBD 1, PSA 57.61, QED 0.71
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1S(C)(=O)=O
InChIKey: UJYRFOYKBGFQSN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.52, ALogP 3.46, HBA 5, HBD 1, PSA 91.75, QED 0.71
Compound (SMILES): Cc1ccccc1S(=O)(=O)N(c1ccc(C(C)(O)C(F)(F)F)cc1)C(C)C
InChIKey: YRIRMNRRNPZVBT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 401.45, ALogP 4.37, HBA 3, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: FTZYFZHLBCFUHS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 456.31, ALogP 5.37, HBA 3, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: FWZMNCSXFIPFQX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 456.31, ALogP 5.37, HBA 3, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: VJPWMKBQLPVWFS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 466.87, ALogP 4.62, HBA 5, HBD 1, PSA 100.75, QED 0.49
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc(N)ccc1Cl
InChIKey: RUOJKVSVEWINHU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 436.88, ALogP 4.3, HBA 4, HBD 2, PSA 83.63, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(c2ccc(C(C)(O)C(F)(F)F)cc2)C(C)C)c1
InChIKey: ILDONSNQTLXRPU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 478.92, ALogP 4.67, HBA 4, HBD 2, PSA 86.71, QED 0.63
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc(Br)ccc1Cl
InChIKey: LCKZKIBEHBBVLS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 500.76, ALogP 5.48, HBA 3, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): Cc1ccc(Cl)c(S(=O)(=O)N(c2ccc(C(C)(O)C(F)(F)F)cc2)C(C)C)c1
InChIKey: GUGKFMXGBAWXTR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 435.9, ALogP 5.02, HBA 3, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIKey: HHSVYBNAQBKAOH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 489.87, ALogP 5.73, HBA 3, HBD 1, PSA 57.61, QED 0.55
Compound (SMILES): CC(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc(C2CC2)ccc1Cl
InChIKey: YAXLHPVSWRAWDV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 461.93, ALogP 5.59, HBA 3, HBD 1, PSA 57.61, QED 0.61
Compound (SMILES): CC(O)(c1ccc(N(C2CC2)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F
InChIKey: MNXOAOBJRFXYOB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 419.85, ALogP 4.47, HBA 3, HBD 1, PSA 57.61, QED 0.78
Compound (SMILES): CC(C)(C)N(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1Cl
InChIKey: VJIHIPNEMHPLDJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 435.9, ALogP 5.1, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): CC(O)(c1ccc(N(C2CCC2)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F
InChIKey: DYTOJDIQEJWLBE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 433.88, ALogP 4.86, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): CC(O)(c1ccc(N(C2CCCC2)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F
InChIKey: RSZNSUZRQVPUFH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.91, ALogP 5.25, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): CC(O)(c1ccc(N(CC2CC2)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F
InChIKey: QLJXFVLMELKUIH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.88, ALogP 4.72, HBA 3, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): CC(C)CN(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1Cl
InChIKey: GAHMHZXCJGOAMF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.9, ALogP 4.96, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): CC(O)(c1ccc(N(C(CF)CF)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F
InChIKey: XTIQYLCZJKCCAR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 457.85, ALogP 4.61, HBA 3, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): CC(O)(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F
InChIKey: PRZKXLVWJJEFJH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 461.81, ALogP 4.87, HBA 3, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): CC(C)N(c1ccc([C@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1Cl
InChIKey: TXKKRFMQAMLXOL-KRWDZBQOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 421.87, ALogP 4.71, HBA 3, HBD 1, PSA 57.61, QED 0.76
Compound (SMILES): O=c1c2ccccc2[se]n1CCn1[se]c2ccccc2c1=O
InChIKey: SFFSGPCYJCMDJM-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Inhibition Assay: All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB assay.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 422.2
Compound (SMILES): O=c1c2ccccc2[se]n1CCCn1[se]c2ccccc2c1=O
InChIKey: BCTQSAANYDAKPS-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Inhibition Assay: All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB assay.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 436.23
Compound (SMILES): O=c1c2ccccc2[se]n1CCCCCCn1[se]c2ccccc2c1=O
InChIKey: PXGKVHIRSKZGDU-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Inhibition Assay: All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB assay.
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 478.31
Compound (SMILES): O=C1NC(=O)C(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)O1
InChIKey: ULLMPWRVQAIRRY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3c receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced calcium mobilization after 24 hrs by FLIPR assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 320.3, ALogP 2.5, HBA 4, HBD 2, PSA 88.26, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: FBJQDUYQPYABBR-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE in HEK293 cells by HPLC assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 483.63, ALogP 4.25, HBA 5, HBD 3, PSA 83.48, QED 0.52