lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COC(=O)CCCCCC(=O)OC[C@@H]4C=C[C@H](n5cnc6c(NC7CC7)nc(N)nc65)C4)C3)c2n1
InChIKey: SRQYGCFPSZBXOJ-ZLSIYFNSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human CMEC/D3 cells assessed as inhibition of NBD-Aba efflux after 30 mins by flow cytometry
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 696.82, ALogP 4.25, HBA 16, HBD 4, PSA 215.9, QED 0.07
Compound (SMILES): Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COC(=O)CCCCCCCC(=O)OC[C@@H]4C=C[C@H](n5cnc6c(NC7CC7)nc(N)nc65)C4)C3)c2n1
InChIKey: PWPAWKDESHZZDQ-YWUUFRFPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human CMEC/D3 cells assessed as inhibition of NBD-Aba efflux after 30 mins by flow cytometry
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 724.87, ALogP 5.03, HBA 16, HBD 4, PSA 215.9, QED 0.06
Compound (SMILES): Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COC(=O)CCCCCCCCC(=O)OC[C@@H]4C=C[C@H](n5cnc6c(NC7CC7)nc(N)nc65)C4)C3)c2n1
InChIKey: FNRSGOVCRWQSMA-ZBVBGGFBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human CMEC/D3 cells assessed as inhibition of NBD-Aba efflux after 30 mins by flow cytometry
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 738.9, ALogP 5.42, HBA 16, HBD 4, PSA 215.9, QED 0.05
Compound (SMILES): Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COC(=O)CCCCCCCCCCC(=O)OC[C@@H]4C=C[C@H](n5cnc6c(NC7CC7)nc(N)nc65)C4)C3)c2n1
InChIKey: OBBWISLGLZRWIF-HHGOQMMWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human CMEC/D3 cells assessed as inhibition of NBD-Aba efflux after 30 mins by flow cytometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 766.95, ALogP 6.2, HBA 16, HBD 4, PSA 215.9, QED 0.04
Compound (SMILES): O=C(CCCN[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)NC12CC3CC(CC(C3)C1)C2
InChIKey: ZCBWMOKKDHIHIF-YVCMGZFQSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins at pH 7 before substrate addition measured after 10 mins
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 398.5, ALogP -1.37, HBA 7, HBD 7, PSA 142.28, QED 0.27
Compound (SMILES): COc1cc2ncnc(Nc3cccc(N)c3)c2cc1OC
InChIKey: YBUOESDFBBILKU-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 expressed in HEK-Blue hNOD1 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 2.97, HBA 6, HBD 2, PSA 82.29, QED 0.72
Compound (SMILES): CC[C@H](C)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: SNPFQPYAZIIERE-CWPPHPDTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B neuraminidase from influenza virus neuraminidase B/Lee/40.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 270.33, ALogP 0.42, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): CC[C@H](C)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: BKSBSWKRQZCHQR-CWPPHPDTSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 312.37, ALogP -0.06, HBA 4, HBD 5, PSA 137.53, QED 0.34
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OC(C)C
InChIKey: ANOPVQJRFFHSAA-HBNTYKKESA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 179.89 nM (pChEMBL 6.75)
Descriptors: MW 256.3, ALogP 0.03, HBA 4, HBD 3, PSA 101.65, QED 0.66
Compound (SMILES): NC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl
InChIKey: NRYVQEKXEUGDJJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by time-resolved fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 424.89, ALogP 3.55, HBA 7, HBD 3, PSA 105.4, QED 0.56
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(N)=O)n1
InChIKey: IFVVYANOPWLAHG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of JNK3-mediated c-jun phosphorylation in rat INS1 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 454.92, ALogP 3.56, HBA 8, HBD 3, PSA 114.63, QED 0.5
Compound (SMILES): NC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCCC3=O)cc2)ncc1Cl
InChIKey: DXAACKOYNNQYHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) by time-resolved fluorescence assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 422.88, ALogP 3.84, HBA 6, HBD 3, PSA 113.24, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)Nc2cc3cc(C)ccc3oc2=O)cc1
InChIKey: DUFYHLPGRRTZAM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 41370 nM (pChEMBL 4.380000114440918)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): CSc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: MATQWNLSVRLACV-VUGDMWQRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of N-terminal 6-His-tagged rat full length 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 427.57, ALogP 3.27, HBA 5, HBD 2, PSA 82.53, QED 0.7
Compound (SMILES): CC(C)C[C@H](NCCc1cc(F)c(-n2c(N)c(C(=O)c3ccc(F)cc3F)ccc2=O)c(F)c1)C(=O)OC1CCCC1
InChIKey: XQKAXASIHJSCRN-SANMLTNESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Acid Enzyme Assay: The ability of compounds to inhibit p38 MAP a Kinase activity was measured in an assay performed by Upstate (Dundee UK). In a final reaction volume of 25 μL, p38 MAP Kinase a (5-10 mU) is incubated with 25 mM Tris pH 7.5, 0.002 mMEGTA, 0.33 mg/mL myelin basic protein, 10 mM MgAcetate and [g-33p-ATP] (specific activity approx. 500 cpm/pmol, concentration as required). The reaction is initiated by the addition of the MgATP mix. After incubation for 40 minutes at room temperature, the reaction is stopped by the addition of 5 μL of a 3% phosphoric acid solution. 10 μL of the reaction is then spotted onto a P30 filtermat and washed three times for 5 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 587.61, ALogP 5.24, HBA 7, HBD 2, PSA 103.42, QED 0.18
Compound (SMILES): Cc1cc(C)cc(C(=O)OC2C=CC(n3ccc(=O)n(Cc4ccccc4)c3=O)C2)c1
InChIKey: GBIUWOVCRMWWFD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 Reverse transcriptase p51/p66 V106A mutant after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.48, ALogP 3.4, HBA 6, HBD 0, PSA 70.3, QED 0.47
Compound (SMILES): O=C(OC1C=CC(n2ccc(=O)n(Cc3ccccc3)c2=O)C1)c1cc(Cl)cc(Cl)c1
InChIKey: PQZKFSBOCBYNFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 Reverse transcriptase p51/p66 V106A mutant after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.31, ALogP 4.09, HBA 6, HBD 0, PSA 70.3, QED 0.43
Compound (SMILES): CC1(C)C(=O)N(c2cccc(S(C)(=O)=O)c2)C1c1cccc2nccnc12
InChIKey: VZRJDABCMLFURD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 381.46, ALogP 3.15, HBA 5, HBD 0, PSA 80.23, QED 0.65
Compound (SMILES): CC1(C)C(=O)N(c2ccc(F)cc2)C1c1cccc2nccnc12
InChIKey: FZLIIBTXCGCYEN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 321.36, ALogP 3.88, HBA 3, HBD 0, PSA 46.09, QED 0.67
Compound (SMILES): COc1ccc(N2C(=O)C(C)(C)C2c2ccccc2OC)cc1
InChIKey: AIBOYEAMFXSWTP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11 beta HSD1
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 311.38, ALogP 3.82, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CC(CC(=O)/N=C(\N)NCCCc1cn[nH]c1)c1ccccc1
InChIKey: PNIRYPLJVRYNAS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at guinea pig ileum histamine H1 receptor assessed as inhibition of histamine-induced response after 10 to 15 mins
Measurement: Kd = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 313.41, ALogP 1.97, HBA 2, HBD 3, PSA 96.16, QED 0.41
Compound (SMILES): CC(CC(=O)/N=C(\N)NCCCc1ncn[nH]1)c1ccccc1
InChIKey: LYCGXPRAZPLFAM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig histamine H2 receptor assessed as potentiation of cimetidine-induced response at after 30 mins
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 314.39, ALogP 1.36, HBA 3, HBD 3, PSA 109.05, QED 0.41
Compound (SMILES): N/C(=N\C(=O)CC(c1ccccc1)c1ccccc1)NCCCc1ncn[nH]1
InChIKey: LCGNLHLIZIMPIZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at guinea pig ileum histamine H1 receptor assessed as inhibition of histamine-induced response after 10 to 15 mins
Measurement: Kd = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 376.46, ALogP 2.39, HBA 3, HBD 3, PSA 109.05, QED 0.32
Compound (SMILES): CNC(Cc1ccc2c(c1)OCO2)c1ccccc1.Cl
InChIKey: GHCSJWZPVDAJSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex after 45 mins by scintillation counting analysis
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 255.32, ALogP 2.92, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): CCCC(C)CN1CCC(c2cccc(O)c2)(c2ncc(C(=O)N(CC)CC)cn2)CC1
InChIKey: IXNCUPMYNMLVHD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki > 890 nM (pChEMBL 6.051000118255615)
Descriptors: MW 438.62, ALogP 4.48, HBA 5, HBD 1, PSA 69.56, QED 0.62
Compound (SMILES): CCC[C@@H](C)CN1CCC(c2cccc(O)c2)(c2ncc(C(=O)N(CC)CC)cn2)CC1
InChIKey: IXNCUPMYNMLVHD-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 438.62, ALogP 4.48, HBA 5, HBD 1, PSA 69.56, QED 0.62
Compound (SMILES): CCCC(C)CN1CCC(c2cccc(C(N)=O)c2)(c2ncc(C(=O)N(CC)CC)cn2)CC1
InChIKey: ODXRTQAPLPYVIW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 465.64, ALogP 3.88, HBA 5, HBD 1, PSA 92.42, QED 0.57
Compound (SMILES): C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: TYKANWVCVGBBPK-GFCCVEGCSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 446.39, ALogP 2.44, HBA 10, HBD 0, PSA 117.09, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: JVOLOUHVFQIODG-ZEQRLZLVSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta5 subunit in human Calu6 cells using Suc-LLVY-aminoluciferin as substrate after 1hr by luminescence assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 494.64, ALogP 2.48, HBA 4, HBD 4, PSA 116.4, QED 0.36
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)C(C)(C)C)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: IKZJHMUCWHDWIW-DQEYMECFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta5 subunit in human Calu6 cells using Suc-LLVY-aminoluciferin as substrate after 1hr by luminescence assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 536.72, ALogP 3.5, HBA 4, HBD 4, PSA 116.4, QED 0.33
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)CN1CCCCC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: WNBZBKQSQOLXGL-NSOVKSMOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta5 subunit in human Calu6 cells using Suc-LLVY-aminoluciferin as substrate after 1hr by luminescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 577.77, ALogP 2.94, HBA 5, HBD 4, PSA 119.64, QED 0.28
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)Cc1ccc(F)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: OKOXLQZVSFZDMK-VMPREFPWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta5 subunit in human Calu6 cells using Suc-LLVY-aminoluciferin as substrate after 1hr by luminescence assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 588.72, ALogP 3.84, HBA 4, HBD 4, PSA 116.4, QED 0.23
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: QDGVPNUWJSFNQJ-KYJUHHDHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta5 subunit in human Calu6 cells using Suc-LLVY-aminoluciferin as substrate after 1hr by luminescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 584.76, ALogP 4.09, HBA 4, HBD 4, PSA 116.4, QED 0.22
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: YGZKGBLXMRRKPI-CONSDPRKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta5 subunit in human Calu6 cells using Suc-LLVY-aminoluciferin as substrate after 1hr by luminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 612.82, ALogP 5.07, HBA 4, HBD 4, PSA 116.4, QED 0.22
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: LQXNHRNIPLEXSB-PXLJZGITSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta5 subunit in human Calu6 cells using Suc-LLVY-aminoluciferin as substrate after 1hr by luminescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 662.83, ALogP 5.35, HBA 5, HBD 4, PSA 125.63, QED 0.13
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: TYVHOIHTIWHIBN-KYJUHHDHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta5 subunit in human Calu6 cells using Suc-LLVY-aminoluciferin as substrate after 1hr by luminescence assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 623.75, ALogP 3.82, HBA 5, HBD 5, PSA 149.26, QED 0.11
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc2ccccc2)no1
InChIKey: PEKNSUNAKRRBMR-DQEYMECFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta5 subunit in human Calu6 cells using Suc-LLVY-aminoluciferin as substrate after 1hr by luminescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 561.68, ALogP 3.07, HBA 6, HBD 4, PSA 142.43, QED 0.25
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCC1CC1
InChIKey: YXZOJDHXBJKMSX-SVBPBHIXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta5 subunit in human Calu6 cells using Suc-LLVY-aminoluciferin as substrate after 1hr by luminescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 548.73, ALogP 3.3, HBA 4, HBD 4, PSA 116.4, QED 0.27
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)Cc1ccc(F)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: DDKULVADLPTYQQ-VMPREFPWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta5 subunit in human Calu6 cells using Suc-LLVY-aminoluciferin as substrate after 1hr by luminescence assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 623.17, ALogP 4.49, HBA 4, HBD 4, PSA 116.4, QED 0.21
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: CSNWOMFOHRLZGI-KYJUHHDHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta5 subunit in human Calu6 cells using Suc-LLVY-aminoluciferin as substrate after 1hr by luminescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 619.21, ALogP 4.74, HBA 4, HBD 4, PSA 116.4, QED 0.2
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: LRHRVMBOLBGEJZ-PXLJZGITSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta5 subunit in human Calu6 cells using Suc-LLVY-aminoluciferin as substrate after 1hr by luminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 697.28, ALogP 6, HBA 5, HBD 4, PSA 125.63, QED 0.11
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: XLRDMTPQCLCZCW-KYJUHHDHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta5 subunit in human Calu6 cells using Suc-LLVY-aminoluciferin as substrate after 1hr by luminescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 658.2, ALogP 4.48, HBA 5, HBD 5, PSA 149.26, QED 0.1
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc2ccccc2Cl)no1
InChIKey: CWDABQCUCNGFNM-DQEYMECFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta5 subunit in human Calu6 cells using Suc-LLVY-aminoluciferin as substrate after 1hr by luminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 596.13, ALogP 3.72, HBA 6, HBD 4, PSA 142.43, QED 0.24
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: HALFUHGLELUWHY-CVDCTZTESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta5 subunit in human Calu6 cells using Suc-LLVY-aminoluciferin as substrate after 1hr by luminescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 529.08, ALogP 3.13, HBA 4, HBD 4, PSA 116.4, QED 0.34
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)NCc1ccccc1Cl
InChIKey: KPRRNVVHNZTZFT-NSOVKSMOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta5 subunit in human Calu6 cells using Suc-LLVY-aminoluciferin as substrate after 1hr by luminescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 606.17, ALogP 3.75, HBA 5, HBD 4, PSA 129.29, QED 0.22
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccncc1)C(=O)NCc1ccccc1Cl
InChIKey: LJQBIIJYQRCLSH-NSOVKSMOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta5 subunit in human Calu6 cells using Suc-LLVY-aminoluciferin as substrate after 1hr by luminescence assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 645.16, ALogP 3.48, HBA 6, HBD 5, PSA 162.15, QED 0.11
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](Cc2ccncc2)C(=O)NCc2ccccc2Cl)no1
InChIKey: KNMXOBLXBVMAIQ-GOTSBHOMSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta5 subunit in human Calu6 cells using Suc-LLVY-aminoluciferin as substrate after 1hr by luminescence assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 583.09, ALogP 2.73, HBA 7, HBD 4, PSA 155.32, QED 0.26
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccccc2Cl)no1
InChIKey: XRASFZQHAQLDPI-GOTSBHOMSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta5 subunit in human Calu6 cells using Suc-LLVY-aminoluciferin as substrate after 1hr by luminescence assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 583.09, ALogP 2.73, HBA 7, HBD 4, PSA 155.32, QED 0.26
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCc2ccccc2Cl)no1
InChIKey: WRWOBEULXQVZEU-YJBOKZPZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta5 subunit in human Calu6 cells using Suc-LLVY-aminoluciferin as substrate after 1hr by luminescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 506, ALogP 2.11, HBA 6, HBD 4, PSA 142.43, QED 0.39
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2nc(C(C)(C)C)no2)NC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: DPGQQXHQAVXKQK-KYJUHHDHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta5 subunit in human Calu6 cells using Suc-LLVY-aminoluciferin as substrate after 1hr by luminescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 648.76, ALogP 4.5, HBA 7, HBD 4, PSA 159.08, QED 0.11
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2nc(C(C)(C)C)no2)NC(=O)c2cc(C)on2)cc1
InChIKey: OHMJOYZRJHYMAE-DQEYMECFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta5 subunit in human Calu6 cells using Suc-LLVY-aminoluciferin as substrate after 1hr by luminescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 586.69, ALogP 3.75, HBA 8, HBD 3, PSA 152.25, QED 0.23
Compound (SMILES): COc1cc(N2CCOCC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1
InChIKey: ILSYFQQNAQIMBK-BBNYVJOESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human pooled liver microsomes using phenacetin as substrate by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 494.98, ALogP 3.21, HBA 7, HBD 3, PSA 118.39, QED 0.45
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1
InChIKey: MZGDIKYASHMRSG-UGCQDJOBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch-clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.03, ALogP 3.13, HBA 7, HBD 3, PSA 112.4, QED 0.44
Compound (SMILES): COc1cc(N2CCC(N3CCOCC3)CC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1
InChIKey: ADYZVNMLQOHYDE-BAYWULLTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch-clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 578.12, ALogP 3.68, HBA 8, HBD 3, PSA 121.63, QED 0.36
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1
InChIKey: ORFGUEWOGJKLFU-XOSANVASSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch-clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 591.16, ALogP 3.59, HBA 8, HBD 3, PSA 115.64, QED 0.36
Compound (SMILES): COc1cc(CN2CCOCC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1
InChIKey: QXOZRBMOILEYGU-QMKUDKLTSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human pooled liver microsomes using phenacetin as substrate by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.01, ALogP 3.21, HBA 7, HBD 3, PSA 118.39, QED 0.42
Compound (SMILES): COc1cc(CN2CCN(C)CC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1
InChIKey: CAIAMTHZGVFCNA-XKPGHWPRSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human pooled liver microsomes using phenacetin as substrate by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.05, ALogP 3.12, HBA 7, HBD 3, PSA 112.4, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccs1
InChIKey: LZWUNZRMANFRAO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0001157a RORB
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 405.34, ALogP 3.86, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CC1
InChIKey: LTFVNEZXOPUABB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4-fused ROR gamma (unknown origin) expressed in HEK293T cells assessed as suppression of transcriptional activity after 20 hrs
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 460.42, ALogP 4.33, HBA 3, HBD 1, PSA 43.78, QED 0.69
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3Cl)c3ccccc23)cc1
InChIKey: YRLYJWZLPGDXGP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4 DBD-fused RORgammat LBD (unknown origin) expressed in HG5LN cells after 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 411.24, ALogP 5.4, HBA 4, HBD 1, PSA 72.19, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(-c3ccc(-c4cccc(C(N)=O)c4)cc3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: UUJFOWYCMYYRSD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human GST-tagged TC-PTP catalytic domain assessed as DiFMUP hydrolysis by fluorometric kinetic-based assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 663.75, ALogP 5.69, HBA 6, HBD 3, PSA 158.31, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(-c3ccc(-c4cccc(C#N)c4)cc3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: CAGOYZWVHFQPBS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human GST-tagged TC-PTP catalytic domain assessed as DiFMUP hydrolysis by fluorometric kinetic-based assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 645.74, ALogP 6.46, HBA 6, HBD 2, PSA 139.01, QED 0.18
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccc(O)c(Cl)c3)CC2)ccc1O
InChIKey: NLEWMFKEAMXROY-DHUJRADRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at muscarinic M3 receptor in guinea pig trachea assessed as inhibition of electric field stimulated muscle contraction by measuring release of endogenous acetylcholine in presence of propranolol
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 717.33, ALogP 6.86, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3)c(-c3ccncc3)c2n1
InChIKey: BVQWSDBFAOWWDC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 4.3, HBA 3, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3O)c(-c3ccncc3)c2n1
InChIKey: QWRCFZGHYPOUIQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 4.01, HBA 4, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): COc1ccc2[nH]c(-c3cccc(O)c3)c(-c3ccncc3)c2n1
InChIKey: KUNHPEDBMGOUSU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 4.01, HBA 4, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): COc1ccc2[nH]c(-c3ccc(O)cc3)c(-c3ccncc3)c2n1
InChIKey: WQYGHAWATPQKSY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 4.01, HBA 4, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): COc1ccc2[nH]c(-c3cccc(F)c3)c(-c3ccncc3)c2n1
InChIKey: ZTSPJVCFRZCLND-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.34, ALogP 4.44, HBA 3, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): COc1ccc2[nH]c(-c3ccc4cc(O)ccc4c3)c(-c3ccncc3)c2n1
InChIKey: BQDBCRXWZHBZIF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.41, ALogP 5.16, HBA 4, HBD 2, PSA 71.03, QED 0.46
Compound (SMILES): COc1ccc2[nH]c(-c3cc(O)cc(O)c3)c(-c3ccncc3)c2n1
InChIKey: DAFIALGILPWCBE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.35, ALogP 3.71, HBA 5, HBD 3, PSA 91.26, QED 0.53
Compound (SMILES): COc1ccc2[nH]c(-c3cccc(O)c3)c(-c3cccnc3)c2n1
InChIKey: ODAXVAVWSCMUAX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 4.01, HBA 4, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): COc1ccc2[nH]c(-c3cccc(O)c3)c(-c3ccccn3)c2n1
InChIKey: VRYNNJRVZLATOA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 4.01, HBA 4, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccccc3F)c2)CC1
InChIKey: VPYOLAUMEZMPRQ-LJAQVGFWSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-Ala-Arg-a-Arg-para-nitroanilide as substrate by UV-vis spectrophotometry
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 607.75, ALogP 3.82, HBA 5, HBD 4, PSA 145.45, QED 0.18
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccccc3F)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: VLQAUEKAYKACOP-MHZLTWQESA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-Ala-Arg-a-Arg-para-nitroanilide as substrate by UV-vis spectrophotometry
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 551.69, ALogP 3.25, HBA 5, HBD 4, PSA 142.37, QED 0.23
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3cccc(F)c3)c2)CC1
InChIKey: QKFPHEOMPPRNOV-LJAQVGFWSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-Ala-Arg-a-Arg-para-nitroanilide as substrate by UV-vis spectrophotometry
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 607.75, ALogP 3.82, HBA 5, HBD 4, PSA 145.45, QED 0.18
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3cccc(F)c3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: WIAPVBUUYPRJFG-MHZLTWQESA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-Ala-Arg-a-Arg-para-nitroanilide as substrate by UV-vis spectrophotometry
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 551.69, ALogP 3.25, HBA 5, HBD 4, PSA 142.37, QED 0.23
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(F)cc3)c2)CC1
InChIKey: UZAPSPCUEVCDFJ-LJAQVGFWSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-Ala-Arg-a-Arg-para-nitroanilide as substrate by UV-vis spectrophotometry
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 607.75, ALogP 3.82, HBA 5, HBD 4, PSA 145.45, QED 0.18
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(F)cc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: CEPPTJTVNUYLJU-MHZLTWQESA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-Ala-Arg-a-Arg-para-nitroanilide as substrate by UV-vis spectrophotometry
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 551.69, ALogP 3.25, HBA 5, HBD 4, PSA 142.37, QED 0.23
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)CC1
InChIKey: BXXLERYKAMCOQH-LJAQVGFWSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-Ala-Arg-a-Arg-para-nitroanilide as substrate by UV-vis spectrophotometry
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 658.65, ALogP 4.99, HBA 5, HBD 4, PSA 145.45, QED 0.16
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: ZLCINVZAICQINL-MHZLTWQESA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-Ala-Arg-a-Arg-para-nitroanilide as substrate by UV-vis spectrophotometry
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 602.59, ALogP 4.42, HBA 5, HBD 4, PSA 142.37, QED 0.2
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3cccc(Cl)c3Cl)c2)CC1
InChIKey: PBWYFIKBBSEVNZ-NDEPHWFRSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-Ala-Arg-a-Arg-para-nitroanilide as substrate by UV-vis spectrophotometry
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 658.65, ALogP 4.99, HBA 5, HBD 4, PSA 145.45, QED 0.16
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3cccc(Cl)c3Cl)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: UXPIHWCOQPNKRS-SANMLTNESA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-Ala-Arg-a-Arg-para-nitroanilide as substrate by UV-vis spectrophotometry
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 602.59, ALogP 4.42, HBA 5, HBD 4, PSA 142.37, QED 0.2
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(Cl)c(Cl)c3)c2)CC1
InChIKey: FRUYLCHPFRGXFX-LJAQVGFWSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-Ala-Arg-a-Arg-para-nitroanilide as substrate by UV-vis spectrophotometry
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 658.65, ALogP 4.99, HBA 5, HBD 4, PSA 145.45, QED 0.16
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(Cl)c(Cl)c3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: GJPPSRQGPWOXMV-MHZLTWQESA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-Ala-Arg-a-Arg-para-nitroanilide as substrate by UV-vis spectrophotometry
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 602.59, ALogP 4.42, HBA 5, HBD 4, PSA 142.37, QED 0.2
Compound (SMILES): CCOc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCCC(=O)NC)CC3)c2)c(Cl)c1
InChIKey: RGGVMMIMZJLILS-HKBQPEDESA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-Ala-Arg-a-Arg-para-nitroanilide as substrate by UV-vis spectrophotometry
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 668.26, ALogP 4.73, HBA 6, HBD 4, PSA 154.68, QED 0.14
Compound (SMILES): CCOc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)c(Cl)c1
InChIKey: NRLHRRLCQPZVFI-LJAQVGFWSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-Ala-Arg-a-Arg-para-nitroanilide as substrate by UV-vis spectrophotometry
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 612.2, ALogP 4.17, HBA 6, HBD 4, PSA 151.6, QED 0.18
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(OC)cc3OC)c2)CC1
InChIKey: XEYMSPYAMSNLLU-PMERELPUSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-Ala-Arg-a-Arg-para-nitroanilide as substrate by UV-vis spectrophotometry
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 649.81, ALogP 3.7, HBA 7, HBD 4, PSA 163.91, QED 0.15
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)c(OC)c1
InChIKey: YLFDUDAILBTVGN-NDEPHWFRSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-Ala-Arg-a-Arg-para-nitroanilide as substrate by UV-vis spectrophotometry
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 593.75, ALogP 3.13, HBA 7, HBD 4, PSA 160.83, QED 0.19
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCNC(N)=O)CC2)c1
InChIKey: NQKMPCIOUAQJIR-QHCPKHFHSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-Ala-Arg-a-Arg-para-nitroanilide as substrate by UV-vis spectrophotometry
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 586.72, ALogP 0.44, HBA 7, HBD 7, PSA 226.59, QED 0.13
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(NC(N)=O)CC2)c1
InChIKey: OKCWKUMPXRLIBU-NRFANRHFSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-Ala-Arg-a-Arg-para-nitroanilide as substrate by UV-vis spectrophotometry
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 558.67, ALogP -0.19, HBA 7, HBD 7, PSA 226.59, QED 0.15
Compound (SMILES): CNC(=O)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: VEYZPZWWGJRHSB-DEOSSOPVSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-Ala-Arg-a-Arg-para-nitroanilide as substrate by UV-vis spectrophotometry
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 600.75, ALogP 0.71, HBA 7, HBD 7, PSA 212.6, QED 0.13
Compound (SMILES): CNC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: WTLRKSGLZPGDIB-QFIPXVFZSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-Ala-Arg-a-Arg-para-nitroanilide as substrate by UV-vis spectrophotometry
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 572.69, ALogP 0.07, HBA 7, HBD 7, PSA 212.6, QED 0.15
Compound (SMILES): CCNC(=O)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: MKQBXZZBVTZVKV-VWLOTQADSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-Ala-Arg-a-Arg-para-nitroanilide as substrate by UV-vis spectrophotometry
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 614.77, ALogP 1.1, HBA 7, HBD 7, PSA 212.6, QED 0.12
Compound (SMILES): CCNC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: HXJSCKUUXFBBMG-QHCPKHFHSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-Ala-Arg-a-Arg-para-nitroanilide as substrate by UV-vis spectrophotometry
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 586.72, ALogP 0.46, HBA 7, HBD 7, PSA 212.6, QED 0.14
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCNC(=O)Nc3ccccc3)CC2)c1
InChIKey: PVMRDTCHTOMBCH-LJAQVGFWSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-Ala-Arg-a-Arg-para-nitroanilide as substrate by UV-vis spectrophotometry
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 662.82, ALogP 2.6, HBA 7, HBD 7, PSA 212.6, QED 0.1
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(NC(=O)Nc3ccccc3)CC2)c1
InChIKey: BKEJUCCPDCRMPC-MHZLTWQESA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-Ala-Arg-a-Arg-para-nitroanilide as substrate by UV-vis spectrophotometry
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 634.76, ALogP 1.96, HBA 7, HBD 7, PSA 212.6, QED 0.12
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCNC(=O)NC3CCCCC3)CC2)c1
InChIKey: ZJAIGKFWWFYSIY-LJAQVGFWSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-Ala-Arg-a-Arg-para-nitroanilide as substrate by UV-vis spectrophotometry
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 668.86, ALogP 2.41, HBA 7, HBD 7, PSA 212.6, QED 0.12
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(NC(=O)NC3CCCCC3)CC2)c1
InChIKey: VXUNFTCHIUPRIL-MHZLTWQESA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-Ala-Arg-a-Arg-para-nitroanilide as substrate by UV-vis spectrophotometry
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 640.81, ALogP 1.77, HBA 7, HBD 7, PSA 212.6, QED 0.13
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCNC(=O)NCc3ccccc3)CC2)c1
InChIKey: MSPLGPWDOPYNDZ-PMERELPUSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-Ala-Arg-a-Arg-para-nitroanilide as substrate by UV-vis spectrophotometry
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 676.84, ALogP 2.28, HBA 7, HBD 7, PSA 212.6, QED 0.09
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(NC(=O)NCc3ccccc3)CC2)c1
InChIKey: ZMUOBGJRMXXDMR-NDEPHWFRSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-Ala-Arg-a-Arg-para-nitroanilide as substrate by UV-vis spectrophotometry
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 648.79, ALogP 1.64, HBA 7, HBD 7, PSA 212.6, QED 0.11
Compound (SMILES): CNC(=O)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(OC)cc3OC)c2)CC1
InChIKey: HJGBKSHYCKEJGU-LJAQVGFWSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using Bzbeta-Ala-Gly-Arg-pNA as substrate
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 650.8, ALogP 3.1, HBA 7, HBD 5, PSA 175.94, QED 0.14