lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1Cc1cc2c(C)ccc(C)c2oc1=O
InChIKey: VTNSBOAHAFEBKI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor transfected in CHOK1 cells
Measurement: Ki = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 294.35, ALogP 4.01, HBA 3, HBD 0, PSA 39.44, QED 0.69
Compound (SMILES): COc1ccccc1Cc1cc2c(C)ccc(C(C)C)c2oc1=O
InChIKey: GQLJOWDFHDEIRJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor transfected in CHOK1 cells
Measurement: Ki = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 322.4, ALogP 4.82, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): O=c1oc2cccc(O)c2cc1Cc1ccccc1
InChIKey: MVFFYIFEUZGLKA-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 3.09, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: OKEQUIXTUXJQNT-HYNUQJCBSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 transfected in CHO cells after 90 mins by beta-arrestin translocation assay relative to LPI
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 620.67, ALogP 2.36, HBA 11, HBD 7, PSA 203.44, QED 0.04
Compound (SMILES): O=C(O)/C=C/c1cccc(C(F)(F)F)c1
InChIKey: KSBWHDDGWSYETA-SNAWJCMRSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of hexahistidine-SUMO tagged Mycobacterium tuberculosis InhA expressed in Escherichia coli BL21(DE3) at preincubated for 10 mins with NADH before addition of 2-trans-octanoyl-CoA as substrate and measured after 20 mins by NADH oxidation detection based colorimetric assay
Measurement: IC50 > 1000000 nM (pChEMBL 3)
Descriptors: MW 216.16, ALogP 2.8, HBA 1, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(N)=O
InChIKey: UYMRFLAHRMRHGI-WTWMNNMUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to human NK2 receptor by radioligand displacement assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 748.88, ALogP -2.06, HBA 10, HBD 10, PSA 301.24, QED 0.05
Compound (SMILES): COc1ccc(CCNC(=O)CCCOc2cc(=O)oc3ccccc23)cc1OC
InChIKey: JRVLNTOUKTYYKN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.45, ALogP 3.33, HBA 6, HBD 1, PSA 87, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccc(F)cc3)CC1)O2)NO
InChIKey: NFMBFEXVERYBMM-XBXARRHUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 410.45, ALogP 3.34, HBA 5, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(CCc3ccccc3)CC1)O2)NO
InChIKey: APXBMYOOUQRNRA-VQHVLOKHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 after 15 mins by fluorescence assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.48, ALogP 3.25, HBA 5, HBD 2, PSA 78.87, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)NC1(CCN(Cc3ccccc3)CC1)O2)NO
InChIKey: QNKGHYKEYDAGTJ-VQHVLOKHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 393.44, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): O=c1/c(=C/c2ccc(N3CCOCC3)cc2)sc2nc3ccccc3n12
InChIKey: DWOYWRKVKGTEBA-AQTBWJFISA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant NPP1 expressed in insect SF9 cells using ATP as substrate preincubated with substrate followed by protein addition and subsequent incubation for 30 mins by capillary electrophoresis
Measurement: Ki = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 363.44, ALogP 2.29, HBA 6, HBD 0, PSA 46.84, QED 0.55
Compound (SMILES): O=c1/c(=C/c2cccs2)sc2nc3ccccc3n12
InChIKey: OXLGCDQFQLKXIM-WQLSENKSSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant NPP1 expressed in insect SF9 cells using ATP as substrate preincubated with substrate followed by protein addition and subsequent incubation for 30 mins by capillary electrophoresis
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 284.36, ALogP 2.52, HBA 5, HBD 0, PSA 34.37, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)cc3)c(=O)n2C1c1ccccc1
InChIKey: YWXDSKQZJXAVFZ-XLNRJJMWSA-N
Target: Interleukin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P05231
Assay: Inhibition of IL-6 (unknown origin) by ELISA assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 489.6, ALogP 2.63, HBA 8, HBD 0, PSA 73.13, QED 0.52
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCC(C(=O)O)CC3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: NTHTVBYMCWQXSW-INIZCTEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate after 15 mins by spectrophotometry
Measurement: Ki = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 463.94, ALogP 3.46, HBA 6, HBD 2, PSA 99.18, QED 0.68
Compound (SMILES): CCOC(=O)C1CCN(c2ccc(N3C[C@H](CNC(=O)c4cnc(N)s4)OC3=O)cc2)CC1.O=C(O)C(F)(F)F
InChIKey: JYCLAJAFMTWABG-LMOVPXPDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 473.56, ALogP 2.26, HBA 9, HBD 2, PSA 127.09, QED 0.59
Compound (SMILES): Nc1ncc(C(=O)NC[C@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)s1.O=C(O)C(F)(F)F
InChIKey: IAFQKPORIXBBDD-RSAXXLAASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 78400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 445.5, ALogP 1.78, HBA 8, HBD 3, PSA 138.09, QED 0.61
Compound (SMILES): CCOC(=O)C1CCN(c2ccc(N3C[C@@H](CNC(=O)c4cnc(N)s4)OC3=O)cc2)CC1.O=C(O)C(F)(F)F
InChIKey: JYCLAJAFMTWABG-UNTBIKODSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 473.56, ALogP 2.26, HBA 9, HBD 2, PSA 127.09, QED 0.59
Compound (SMILES): Nc1ncc(C(=O)NC[C@@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)s1.O=C(O)C(F)(F)F
InChIKey: IAFQKPORIXBBDD-XFULWGLBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 445.5, ALogP 1.78, HBA 8, HBD 3, PSA 138.09, QED 0.61
Compound (SMILES): CCOC(=O)C1CCCN(c2ccc(N3C[C@H](CNC(=O)c4cnc(N)s4)OC3=O)cc2)C1.O=C(O)C(F)(F)F
InChIKey: FEILVNBXMTYMBP-UXRSAYELSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 473.56, ALogP 2.26, HBA 9, HBD 2, PSA 127.09, QED 0.59
Compound (SMILES): Nc1ccc(N2CCCCC2)cc1
InChIKey: TVOSOIXYPHKEAR-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHH1
Assay: Inhibition of Mycobacterium tuberculosis TrxR after 10 mins by microplate reader analysis
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 176.26, ALogP 2.26, HBA 2, HBD 1, PSA 29.26, QED 0.66
Compound (SMILES): c1ccc2sc(CNc3ccc(N4CCCCC4)cc3)nc2c1
InChIKey: FKXGPAOJWLZLQD-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHH1
Assay: Inhibition of Mycobacterium tuberculosis TrxR after 10 mins by microplate reader analysis
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.46, ALogP 4.9, HBA 4, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): Fc1cccc(Cl)c1CNc1ccc(N2CCCCC2)cc1
InChIKey: GQVQHCMALBQJKU-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHH1
Assay: Inhibition of Mycobacterium tuberculosis TrxR after 10 mins by microplate reader analysis
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 318.82, ALogP 5.08, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Cc1c(C=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: VTUBEKVHUQCUPE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of PGE2 production incubated for 15 mins prior to substrate addition measured after 30 mins by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.41, ALogP 3.81, HBA 4, HBD 0, PSA 56.14, QED 0.67
Compound (SMILES): Cc1c(C=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: RYWAXLZIHSGNRM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of PGE2 production incubated for 15 mins prior to substrate addition measured after 30 mins by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.4, ALogP 3.95, HBA 4, HBD 0, PSA 56.14, QED 0.65
Compound (SMILES): Cc1c(C=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: LMHQKZVIOJYAMI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of PGE2 production incubated for 15 mins prior to substrate addition measured after 30 mins by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.42, ALogP 3.67, HBA 4, HBD 0, PSA 56.14, QED 0.68
Compound (SMILES): Cc1c(/C=N\O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: NHHJLPQZUMSEBT-MTJSOVHGSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of PGE2 production incubated for 15 mins prior to substrate addition measured after 30 mins by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.42, ALogP 3.8, HBA 5, HBD 1, PSA 71.66, QED 0.43
Compound (SMILES): Cc1c(/C=N\O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: IIDJCGCOUJTLRH-MTJSOVHGSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of PGE2 production incubated for 15 mins prior to substrate addition measured after 30 mins by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.42, ALogP 3.8, HBA 5, HBD 1, PSA 71.66, QED 0.43
Compound (SMILES): Cc1c(/C=N\O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: GTBJBJZQCTWUMK-JJFYIABZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of PGE2 production incubated for 15 mins prior to substrate addition measured after 30 mins by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.41, ALogP 3.94, HBA 5, HBD 1, PSA 71.66, QED 0.42
Compound (SMILES): Cc1c(/C=N\O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: MLIVTOYHMFZQFE-MOSHPQCFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of PGE2 production incubated for 15 mins prior to substrate addition measured after 30 mins by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.43, ALogP 3.66, HBA 5, HBD 1, PSA 71.66, QED 0.44
Compound (SMILES): Cc1c(C#N)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: IGZRBPKGKADYLT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of PGE2 production incubated for 15 mins prior to substrate addition measured after 30 mins by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.41, ALogP 3.87, HBA 4, HBD 0, PSA 62.86, QED 0.72
Compound (SMILES): Cc1c(C#N)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: JAXSFVHEUPGKCY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of PGE2 production incubated for 15 mins prior to substrate addition measured after 30 mins by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.4, ALogP 4.01, HBA 4, HBD 0, PSA 62.86, QED 0.7
Compound (SMILES): Cc1c(C#N)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: SNUBEPJZUOUKOX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of PGE2 production incubated for 15 mins prior to substrate addition measured after 30 mins by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.42, ALogP 3.73, HBA 4, HBD 0, PSA 62.86, QED 0.73
Compound (SMILES): OC[C@@H]1CN(CCc2ccccc2)CCN1Cc1ccccc1
InChIKey: FBMYKPUAQAWIQE-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 310.44, ALogP 2.41, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): O=S(=O)(Cc1cccc(Cl)c1)N1CCN(Cc2ccccc2)CC1
InChIKey: ANZIHRALXLVFIO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 68.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 364.9, ALogP 2.99, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): O=S(=O)(Cc1cccc(Br)c1)N1CCN(Cc2ccccc2)CC1
InChIKey: MSXUPMVROVCSRP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 409.35, ALogP 3.1, HBA 3, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): O=S(=O)(Cc1cccc(I)c1)N1CCN(Cc2ccccc2)CC1
InChIKey: UIUKBBKRDWHJHA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 456.35, ALogP 2.94, HBA 3, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): Cc1cccc(CS(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: ORWHWRCEGOOPBW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 344.48, ALogP 2.64, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1CCN(Cc2cccc(F)c2)CC1
InChIKey: XBDXZPXLPLIEJJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 68.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 348.44, ALogP 2.47, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: RVIZVLBSQZZWHL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 364.9, ALogP 2.99, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1CCN(Cc2cccc(I)c2)CC1
InChIKey: YEIOBTDYKXUSHW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 456.35, ALogP 2.94, HBA 3, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): Cc1cccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1
InChIKey: CHUQLVWUSFHOFG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 344.48, ALogP 2.64, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): COc1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIKey: MIKBEVABIWPCSN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 360.48, ALogP 2.34, HBA 4, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1CCC(Cc2ccccc2)CC1
InChIKey: PDMZUNUOSXPLPU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 329.46, ALogP 3.47, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): O=S(=O)(Cc1cccc(Cl)c1)N1CCC(Cc2ccccc2)CC1
InChIKey: DRLWUAWEAANLSB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 363.91, ALogP 4.12, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): O=S(=O)(Cc1cccc(Br)c1)N1CCC(Cc2ccccc2)CC1
InChIKey: XYQLFDUDXJSJKE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 408.36, ALogP 4.23, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): O=S(=O)(Cc1cccc(I)c1)N1CCC(Cc2ccccc2)CC1
InChIKey: ZHAFILXCNOYRFH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 455.36, ALogP 4.08, HBA 2, HBD 0, PSA 37.38, QED 0.64
Compound (SMILES): Cc1cccc(CS(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIKey: WMRISRKFHMHGCU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 343.49, ALogP 3.78, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC(Cc2ccccc2)CC1
InChIKey: HYSYUQJJRUVDQY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 315.44, ALogP 3.33, HBA 2, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: FDOUWHOQTJKHEX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 349.88, ALogP 3.98, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: CJZZSVCCBZWMCS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 350.87, ALogP 2.85, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): O=S(=O)(CCc1ccccc1)N1CCC(Cc2ccccc2)CC1
InChIKey: ZQOJSPYYQBFNLQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 59.9 nM (pChEMBL 7.21999979019165)
Descriptors: MW 343.49, ALogP 3.51, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): O=S(=O)(CCc1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIKey: DAQJNZIQEKHBGE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 344.48, ALogP 2.38, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)N1CCC(Cc2ccccc2)CC1
InChIKey: OLQOHLFQPURHNB-DTQAZKPQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 341.48, ALogP 3.94, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): O=S(=O)(/C=C/c1ccc(Br)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: HGNRDEWQLLLQCB-NTCAYCPXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 420.37, ALogP 4.7, HBA 2, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): O=S(=O)(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: ZRIOWGAHLQBMIG-XNTDXEJSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 421.36, ALogP 3.57, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): O=C1C=CC[C@H](C[C@@H](O)CCc2ccc(O)cc2O)O1
InChIKey: OVWYWXFYWKQHHN-WCQYABFASA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 278.3, ALogP 1.65, HBA 5, HBD 3, PSA 86.99, QED 0.71
Compound (SMILES): O=C1C=CC[C@H](C[C@@H](O)CCc2cc(Br)c(O)cc2Br)O1
InChIKey: WUSQLZFLWMEOCU-WDEREUQCSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.1, ALogP 3.47, HBA 4, HBD 2, PSA 66.76, QED 0.72
Compound (SMILES): O=C1C[C@H]2C[C@H](C[C@H](CCc3ccc(O)cc3)O2)O1
InChIKey: IMYQAUYSYBBAGZ-MELADBBJSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 preincubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 262.3, ALogP 2.19, HBA 4, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): O=C1C=CC[C@H](C[C@H](F)CCc2ccc(O)cc2)O1
InChIKey: BKRSPZUJZJIEKE-TZMCWYRMSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 264.3, ALogP 2.92, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): O=C1C[C@H]2C[C@H](C[C@H](CCc3ccc(O)cc3O)O2)O1
InChIKey: COTJJLDDXIOUDJ-RWMBFGLXSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 preincubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 278.3, ALogP 1.89, HBA 5, HBD 2, PSA 75.99, QED 0.83
Compound (SMILES): N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: UIKTZFBTSQXZAS-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.43, ALogP 5.1, HBA 6, HBD 0, PSA 75.6, QED 0.44
Compound (SMILES): c1ccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)cc1
InChIKey: FQJGLFZIJDNUCH-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.43, ALogP 5.09, HBA 5, HBD 0, PSA 51.81, QED 0.47
Compound (SMILES): CC(=O)Nc1cc(-c2nnc(SCc3ccccc3)o2)ccn1
InChIKey: PFSOTOJNKFKFFB-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.38, ALogP 3.38, HBA 6, HBD 1, PSA 80.91, QED 0.72
Compound (SMILES): CC(=O)Nc1cc(-c2nnc(SCc3cccc(C#N)c3)o2)ccn1
InChIKey: XOXJFSRAOYMCPS-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.39, ALogP 3.25, HBA 7, HBD 1, PSA 104.7, QED 0.7
Compound (SMILES): CC(=O)Nc1cc(-c2nnc(SCc3ccc(-c4ccccc4C#N)cc3)o2)ccn1
InChIKey: WJCNROIVPXENEU-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.49, ALogP 4.92, HBA 7, HBD 1, PSA 104.7, QED 0.44
Compound (SMILES): Fc1cc(F)cc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1
InChIKey: FRXDRZHYTZXJJS-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.43, ALogP 5.7, HBA 6, HBD 0, PSA 57.38, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c(C#N)c1
InChIKey: PPIPFZAGLGRLCJ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.48, ALogP 5.3, HBA 8, HBD 0, PSA 90.4, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1
InChIKey: GUASZRAHLZIIEE-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.47, ALogP 5.43, HBA 7, HBD 0, PSA 66.61, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1
InChIKey: ILMCPEAFWSFNIE-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.45, ALogP 5.33, HBA 8, HBD 0, PSA 100.52, QED 0.23
Compound (SMILES): N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c1
InChIKey: BAMRUHLBPZRRIX-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.46, ALogP 5.3, HBA 7, HBD 0, PSA 81.17, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIKey: RQQZTHUGRVIEQX-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.45, ALogP 5.33, HBA 8, HBD 0, PSA 100.52, QED 0.23
Compound (SMILES): c1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1
InChIKey: PMMSNAUVALVAPD-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.48, ALogP 5.47, HBA 6, HBD 0, PSA 57.38, QED 0.41
Compound (SMILES): Fc1cc(F)cc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1
InChIKey: IUEJEHPLFBVXJH-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.46, ALogP 5.75, HBA 6, HBD 0, PSA 57.38, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c(C#N)c1
InChIKey: SWZAXOLMRPWGRZ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.51, ALogP 5.35, HBA 8, HBD 0, PSA 90.4, QED 0.36
Compound (SMILES): COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1
InChIKey: ZYDQWWRARYHYHC-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.5, ALogP 5.48, HBA 7, HBD 0, PSA 66.61, QED 0.37
Compound (SMILES): N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1
InChIKey: DCGUJHVTKLSRJF-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.49, ALogP 5.34, HBA 7, HBD 0, PSA 81.17, QED 0.4
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1
InChIKey: CBQODTLCGVMLQR-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.47, ALogP 5.38, HBA 8, HBD 0, PSA 100.52, QED 0.22
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: SOTUJQRAYBWHFK-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.47, ALogP 5.38, HBA 8, HBD 0, PSA 100.52, QED 0.22
Compound (SMILES): N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1
InChIKey: QMPGEDNNYDQBID-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.49, ALogP 5.34, HBA 7, HBD 0, PSA 81.17, QED 0.4
Compound (SMILES): COc1ccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)cc1
InChIKey: OTKVWQZLCANFNT-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.45, ALogP 5.1, HBA 6, HBD 0, PSA 61.04, QED 0.44
Compound (SMILES): N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)cc1
InChIKey: UNXKPCQXZUAGGJ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.44, ALogP 4.96, HBA 6, HBD 0, PSA 75.6, QED 0.46
Compound (SMILES): N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccncc4)o3)cc2)c1
InChIKey: FWRXPBSHAIFMGA-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.44, ALogP 4.96, HBA 6, HBD 0, PSA 75.6, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: PSLRGVBAUBPLDY-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.42, ALogP 5, HBA 7, HBD 0, PSA 94.95, QED 0.26
Compound (SMILES): O=C1C=C(Oc2ccccc2)c2ccccc2C1=O
InChIKey: AZQNFPDZRXCTIE-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal CES2 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interval for 5 mins
Measurement: Ki = 199.8 nM (pChEMBL 6.699999809265137)
Descriptors: MW 250.25, ALogP 2.87, HBA 3, HBD 0, PSA 43.37, QED 0.77
Compound (SMILES): COc1ccc(OC2=CC(=O)C(=O)c3ccccc32)cc1
InChIKey: BNKIIBMIIHNZAX-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal CES2 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interval for 5 mins
Measurement: Ki = 195.5 nM (pChEMBL 6.710000038146973)
Descriptors: MW 280.28, ALogP 2.88, HBA 4, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=C(N[C@H]1CCC[C@H](CO)C1)C1CCN(c2nc3cc(Cl)c(-c4cccc(Cl)c4)cc3o2)CC1
InChIKey: NWBAZJMRCNTREE-JXFKEZNVSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 production in LPS-stimulated healthy human whole blood after 20 to 24 hrs by ELISA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 502.44, ALogP 5.69, HBA 5, HBD 2, PSA 78.6, QED 0.47
Compound (SMILES): CCOc1ccc(-c2cc3oc(N4CCC(C(=O)N[C@H]5CCC[C@H](CO)C5)CC4)nc3cc2Cl)cc1
InChIKey: HMZDHHVYOLJNDW-RXVVDRJESA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 production in LPS-stimulated healthy human whole blood after 20 to 24 hrs by ELISA
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 512.05, ALogP 5.43, HBA 6, HBD 2, PSA 87.83, QED 0.44
Compound (SMILES): O=C(N[C@H]1CCC[C@H](CO)C1)C1CCN(c2nc3cc(Cl)c(-c4ccc(OC(F)(F)F)cc4)cc3o2)CC1
InChIKey: YATMRLYLMOKCTA-LPHOPBHVSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 production in LPS-stimulated healthy human whole blood after 20 to 24 hrs by ELISA
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 551.99, ALogP 5.93, HBA 6, HBD 2, PSA 87.83, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: JSQIKKVBLLHQSQ-AWJAZODESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Receptor Binding Assay :     120 μL membrane (5 mg protein/well) was incubated with 15 μL of [125I]-CGP42112A and 15 μL of compound at RT for 1.5 hrs.    The binding reaction was stopped by rapid filtration through Unifilter GF/C plates (presoaked in 0.3% (v:v) BSA).    Plate was washed three times with ice cold wash buffer.    The filtration plates were dried at 37° C. overnight.    50 μL of scintillation cocktail was added to each well.    Radioactivity was determined using MicroBetaTriluxmicroplate scintillation counter.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 956.07, ALogP -2.72, HBA 13, HBD 14, PSA 406.34, QED 0.03
Compound (SMILES): C[C@H]1[C@@H](c2ccccc2)CC(=O)N1CC(N)=O
InChIKey: ZTGRWYMPQCQTHD-ONGXEEELSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]1,3-di(2-tolyl)guanidine from sigma 1 receptor in human Jurkat cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 232.28, ALogP 0.88, HBA 2, HBD 1, PSA 63.4, QED 0.84
Compound (SMILES): CC1CCCN1C1CCN(c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)C1
InChIKey: MIXABWQHZDQHOX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor by FLIPR assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 418.37, ALogP 5.31, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)c1ccccc1F
InChIKey: PWLRRJAFPMHNQH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.5, ALogP 4.45, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): Nc1ncc(C(=O)NC[C@H]2CN(c3ccc(N4CCCC(C(=O)O)C4)cc3)C(=O)O2)s1.O=C(O)C(F)(F)F
InChIKey: GZQSGMYGOABEQH-GNFRJPFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 445.5, ALogP 1.78, HBA 8, HBD 3, PSA 138.09, QED 0.61
Compound (SMILES): CCOC(=O)C1CCCCN1c1ccc(N2C[C@H](CNC(=O)c3cnc(N)s3)OC2=O)cc1.O=C(O)C(F)(F)F
InChIKey: IDAJHZVJCZGTOR-KHTASDDNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 473.56, ALogP 2.4, HBA 9, HBD 2, PSA 127.09, QED 0.59
Compound (SMILES): CCOC(=O)C1CCN(c2ccc(N3C[C@H](CNC(=O)c4cnc(N)s4)OC3=O)cc2)C(=O)C1.O=C(O)C(F)(F)F
InChIKey: HAKGUURCZGJXSC-GPPWNDLUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 487.54, ALogP 1.79, HBA 9, HBD 2, PSA 144.16, QED 0.56
Compound (SMILES): CCOC(=O)C1(C)CCCN(c2ccc(N3C[C@H](CNC(=O)c4cnc(N)s4)OC3=O)cc2)C1=O.O=C(O)C(F)(F)F
InChIKey: CCLUZRRLSYZDMH-WFOOPUOOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 501.57, ALogP 2.18, HBA 9, HBD 2, PSA 144.16, QED 0.43
Compound (SMILES): CC1(C(=O)O)CCCN(c2ccc(N3C[C@H](CNC(=O)c4cnc(N)s4)OC3=O)cc2)C1=O.O=C(O)C(F)(F)F
InChIKey: CHFBVHCICXJKOU-VYTWEFSNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate incubated for 15 mins prior to substrate addition measured every 10 secs by spectrophotometric analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 473.51, ALogP 1.7, HBA 8, HBD 3, PSA 155.16, QED 0.54
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCC(C(=O)O)CC3)cc2)C(=O)O1)c1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: GZTPZSKNKZVAKJ-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 507.5, ALogP 2.09, HBA 8, HBD 3, PSA 158.07, QED 0.44
Compound (SMILES): O=C(NC[C@@H]1CN(c2ccc(N3CCC(C(=O)O)CC3)cc2)C(=O)O1)c1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: GZTPZSKNKZVAKJ-HXUWFJFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 507.5, ALogP 2.09, HBA 8, HBD 3, PSA 158.07, QED 0.44
Compound (SMILES): O=C(O)C1CCN(c2ccc(N3C[C@H](CNCc4ccc(-c5noc(=O)[nH]5)cc4)OC3=O)cc2)CC1
InChIKey: FJUJZGZXOCKUHP-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 493.52, ALogP 2.45, HBA 8, HBD 3, PSA 141, QED 0.43
Compound (SMILES): O=C(O)C1CCN(c2ccc(N3C[C@@H](CNCc4ccc(-c5noc(=O)[nH]5)cc4)OC3=O)cc2)CC1
InChIKey: FJUJZGZXOCKUHP-OAQYLSRUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 493.52, ALogP 2.45, HBA 8, HBD 3, PSA 141, QED 0.43
Compound (SMILES): CC(=O)O.CCOC(=O)C1CCN(c2ccc(N3C[C@H](CNC(=O)c4ccc(C(=N)N)cc4)OC3=O)cc2)CC1
InChIKey: VZGXFAHKAWNQLO-FTBISJDPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 493.56, ALogP 2.51, HBA 7, HBD 3, PSA 138.05, QED 0.29
Compound (SMILES): CC(=O)O.CCOC(=O)C1CCN(c2ccc(N3C[C@@H](CNC(=O)c4ccc(C(=N)N)cc4)OC3=O)cc2)CC1
InChIKey: VZGXFAHKAWNQLO-VZYDHVRKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 493.56, ALogP 2.51, HBA 7, HBD 3, PSA 138.05, QED 0.29
Compound (SMILES): CC(=O)O.CCOC(=O)C1CCN(c2ccc(N3C[C@H](CNCc4ccc(C(=N)N)cc4)OC3=O)cc2)CC1
InChIKey: SOOTZKGTHQLOBA-BQAIUKQQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 479.58, ALogP 2.87, HBA 7, HBD 3, PSA 120.98, QED 0.29
Compound (SMILES): CC(=O)O.CCOC(=O)C1CCN(c2ccc(N3C[C@@H](CNCc4ccc(C(=N)N)cc4)OC3=O)cc2)CC1
InChIKey: SOOTZKGTHQLOBA-GNAFDRTKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 479.58, ALogP 2.87, HBA 7, HBD 3, PSA 120.98, QED 0.29
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(C(=O)NC[C@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)cc1
InChIKey: ZAJCVRCTKQSZOG-BDQAORGHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 465.51, ALogP 2.03, HBA 6, HBD 4, PSA 149.05, QED 0.36
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(C(=O)NC[C@@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)cc1
InChIKey: ZAJCVRCTKQSZOG-VEIFNGETSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 465.51, ALogP 2.03, HBA 6, HBD 4, PSA 149.05, QED 0.36
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(CNC[C@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)cc1
InChIKey: QHNDQSFXGBRBLM-BOXHHOBZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 451.53, ALogP 2.39, HBA 6, HBD 4, PSA 131.98, QED 0.36