lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)Nc1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: AIBNCLLVENCCGP-KRWDZBQOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cell membranes after 1.5 hrs by microbeta counting analysis
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 449.91, ALogP 3.18, HBA 5, HBD 3, PSA 97.05, QED 0.63
Compound (SMILES): O=C1COc2cccc(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c2N1
InChIKey: LUXDNYIVTMMDTA-KRWDZBQOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cell membranes after 1.5 hrs by microbeta counting analysis
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 444.92, ALogP 2.88, HBA 6, HBD 2, PSA 80.26, QED 0.74
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(C(=O)NC3CCN(C(=O)CCN)CC3)c(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: RKMSOKDZVVQBKW-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA (unknown origin) using L-PyroGlu-Gly-Arg-pNA.HCl as substrate
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 544.62, ALogP 2.3, HBA 8, HBD 6, PSA 206.52, QED 0.16
Compound (SMILES): CCCCCCCCOc1ccc(-c2cnc([C@@](C)(N)COP(=O)(O)O)s2)cc1C(F)(F)F
InChIKey: JYIWELIWYZVXHB-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells assessed as [35S]GTPgammaS binding after 30 mins by scintillation counting
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 510.52, ALogP 5.85, HBA 6, HBD 3, PSA 114.9, QED 0.23
Compound (SMILES): CCCCCCCCOc1ccc(-c2nnc([C@@](C)(N)COP(=O)(O)O)s2)cc1C(F)(F)F
InChIKey: HUMSNEXMXSTWBK-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in HEK293T cells assessed as [35S]GTPgammaS binding after 30 mins by scintillation counting
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 511.5, ALogP 5.25, HBA 7, HBD 3, PSA 127.79, QED 0.25
Compound (SMILES): c1ccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)cc1
InChIKey: JXEPUZVUZPLZMS-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 270.34, ALogP 4.9, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4ccc(OC)c(OC)c4)c3c2)c(OC)c1
InChIKey: RYIPFFFNGKQOMG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 50 uM ATP
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 390.44, ALogP 4.93, HBA 5, HBD 1, PSA 65.6, QED 0.51
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4ccc(OC)c(OC)c4)c3c2)cc1OC
InChIKey: BAQPWVGCKOCBIN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type c-KIT (unknown origin)
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 390.44, ALogP 4.93, HBA 5, HBD 1, PSA 65.6, QED 0.51
Compound (SMILES): Oc1ccc(-c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)cc1
InChIKey: UUIPRATXTHJYHH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 50 uM ATP
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 302.33, ALogP 4.31, HBA 3, HBD 3, PSA 69.14, QED 0.52
Compound (SMILES): Oc1ccc(-c2c[nH]c3ncc(-c4ccc(O)cc4O)cc23)cc1
InChIKey: VNTOQBAQMDFXQE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 50 uM ATP
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 318.33, ALogP 4.01, HBA 4, HBD 4, PSA 89.37, QED 0.45
Compound (SMILES): Oc1ccc(-c2c[nH]c3ncc(-c4ccc(O)c(O)c4)cc23)cc1
InChIKey: HBCKPNCVCXUSEU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 50 uM ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 318.33, ALogP 4.01, HBA 4, HBD 4, PSA 89.37, QED 0.42
Compound (SMILES): Oc1ccc(-c2cnc3[nH]cc(-c4ccc(O)c(O)c4)c3c2)cc1O
InChIKey: CJTAMMDFIMBFDQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 50 uM ATP
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 334.33, ALogP 3.72, HBA 5, HBD 5, PSA 109.6, QED 0.36
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1C/C=C\C[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: GRXMDPIKHIFDPV-APLWEPAHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-somatostatin from human SSTR2 expressed in CHO-K1 cells
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 1598.83
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1cccc(C(F)(F)F)c1)NO
InChIKey: XVGBJXUAVWXLJX-LSDHHAIUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.44, ALogP 1.86, HBA 5, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): Cc1cccc(NC(=O)CCCCCCC(=O)NO)c1
InChIKey: LWXNVKYRDMMGBS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 278.35, ALogP 2.78, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCC(=O)N2)c1
InChIKey: DAGWCJGDWGPDPA-JKSUJKDBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.47, ALogP 1.15, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)CCCCCCC(=O)NO)cc1
InChIKey: WFNAWUGSMGCUGF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 278.35, ALogP 2.78, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCC(=O)N2)cc1
InChIKey: UPGCHGPZKCQKNK-JKSUJKDBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.47, ALogP 1.15, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZIAHPAVCWUDVJB-YNAZAZDCSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 703.89, ALogP -0.8, HBA 8, HBD 12, PSA 303.52, QED 0.04
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)NCCc1ccccc1)NO
InChIKey: NWDGFYIDKSNNQH-ROUUACIJSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 432.52, ALogP 0.95, HBA 5, HBD 5, PSA 136.63, QED 0.19
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)NCCc1ccccc1)NO
InChIKey: FEANGDQVGBXDMV-DLBZAZTESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 418.49, ALogP 0.56, HBA 5, HBD 5, PSA 136.63, QED 0.19
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: HFFOCGFIJMCQCW-HOTGVXAUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.47, ALogP 1.23, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: QMGDCUHFYVMSBA-LSDHHAIUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 390.44, ALogP 0.84, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: QMGDCUHFYVMSBA-GJZGRUSLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 390.44, ALogP 0.84, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)C1CCCNC1=O)C(=O)Nc1ccccc1)NO
InChIKey: IZNDXKIRFLMXIW-LYKKTTPLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 404.47, ALogP 1.09, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)C1CCNC1=O)C(=O)Nc1ccccc1)NO
InChIKey: OBQXNVXJMUPSRH-LOACHALJSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 390.44, ALogP 0.7, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)C1C(=O)NCC1c1ccccc1)C(=O)Nc1ccccc1)NO
InChIKey: OICURQWOFDGPNS-FUHYEJFZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 466.54, ALogP 2.1, HBA 5, HBD 5, PSA 136.63, QED 0.15
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: GHCWLYKERZOPPW-KBPBESRZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 376.41, ALogP 0.45, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): O=C(CCCCCCC(=O)NC1CCCC1)NO
InChIKey: PRACZKROELLVMQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 256.35, ALogP 1.89, HBA 3, HBD 3, PSA 78.43, QED 0.35
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)NC1CCCC1)NO
InChIKey: NLFOGCNUIMUZSG-GJZGRUSLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 396.49, ALogP 0.65, HBA 5, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C(C)C)cc2C(=O)O)n1
InChIKey: KVTVWSRXECDHQR-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintillation proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 298.34, ALogP 3.46, HBA 3, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)n1
InChIKey: JWCUSQCZMQIBMR-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Inhibition of Pro Part of ProNGF to hSortilin: The pro Sortilin assay was performed in total volume of 20 μl in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% Tween-20. Varying concentration of compounds where incubated for 15 min at RT with 50 nM of 6his-Sortilin and 6 nM of pro-GST. 4 nM of anti-GST-Eu and 25 nM of anti-His-XL665 were added together with KF (final concentration 200 mM) and, following 150 min incubation at room temperature in the dark. the fluorescence was measured with excitation of 320 nm and dual emission of 665 and 615 nm on the an envision reader (Perkin Elmer). Signal was expressed in terms of HTRF ratio (fluorescence intensity at 665 nm/fluorescence intensity at 615 nm×10,000). Inhibition of binding of proGST to Sortilin was expressed as a percent inhibition of the control response to 20 μM of Neurotensin (100% inhibition) relative to a buffer basal control (0% inhibition). IC50 values were calculated by nonlinear regression using the sigmoid concentration-response (variable slope) using Xlfit 4 (IDBS, UK).
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 324.26, ALogP 3.36, HBA 3, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): Cc1nccc(NC(=O)c2ccc(Br)cc2C(=O)O)n1
InChIKey: XPTZYUYHLHWETQ-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% Tween-20. Varying concentration of compounds where pre-incubated for 30 min at RT with 150 nM of 6his-Sortilin. 5 nM [3H]-Neurotensin was added as radioligand and nonspecific binding defined as the binding in the presence 20 μM of Neurotensin. Ni chelate imaging beads (Perkin Elmer) was added and the plate was slowly shaked in the dark for 60 min. The imaging beads were allowed minimum 6 hours settling time before the plate was read on a ViewLux with 360 sec exposure time. Dose-response evaluation of compounds was performed with 10 concentrations of drugs (covering 3 decades). IC50 values were calculated by nonlinear regression using the sigmoid concentration-response (variable slope) using Xlfit 4 (IDBS, UK). The results were given as Ki values (nM) derived from computer fitted IC50 values converted to Ki values using the Cheng-Prusoff equation (Ki=IC50/(1+(L/Kd))). Kd for Neurotensin was determined to 100 nM.
Measurement: Ki = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 336.15, ALogP 2.5, HBA 4, HBD 2, PSA 92.18, QED 0.9
Compound (SMILES): COc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)n1
InChIKey: CVAINIUYHKSLAC-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintillation proximity assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 340.26, ALogP 3.06, HBA 4, HBD 2, PSA 88.52, QED 0.89
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1C(=O)Nc1ccc2c(n1)CCCC2
InChIKey: GGNQGWGMXHHBCE-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% Tween-20. Varying concentration of compounds where pre-incubated for 30 min at RT with 150 nM of 6his-Sortilin. 5 nM [3H]-Neurotensin was added as radioligand and nonspecific binding defined as the binding in the presence 20 μM of Neurotensin. Ni chelate imaging beads (Perkin Elmer) was added and the plate was slowly shaked in the dark for 60 min. The imaging beads were allowed minimum 6 hours settling time before the plate was read on a ViewLux with 360 sec exposure time. Dose-response evaluation of compounds was performed with 10 concentrations of drugs (covering 3 decades). IC50 values were calculated by nonlinear regression using the sigmoid concentration-response (variable slope) using Xlfit 4 (IDBS, UK). The results were given as Ki values (nM) derived from computer fitted IC50 values converted to Ki values using the Cheng-Prusoff equation (Ki=IC50/(1+(L/Kd))). Kd for Neurotensin was determined to 100 nM.
Measurement: Ki = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 364.32, ALogP 3.93, HBA 3, HBD 2, PSA 79.29, QED 0.86
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCc2ccccc21
InChIKey: PPGNMFUMZSAZCW-VOYUZAMQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXR-alpha-ligand binding domain homodimers assessed as coactivator recruitment by measuring GRIP1 binding to receptor by isothermal titration calorimetry
Measurement: Kd = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 294.39, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CC[C@@H](C)c2ccccc21
InChIKey: IUAWGSHMQSZQSY-ARGJGUSHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at Gal4-fused human RXR-alpha expressed in HEK293 cells assessed as receptor-mediated transcriptional activity treated 24 hrs after transfection measured 48 hrs post-transfection by dual luciferase reporter assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 308.42, ALogP 5.5, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): NS(=O)(=O)Cc1ccc(NC(=O)C2CC=CCC2)cc1
InChIKey: KDVUBZRFHRDDDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 294.38, ALogP 1.77, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): NS(=O)(=O)Cc1ccc(NS(=O)(=O)c2ccc(Br)cc2Cl)cc1
InChIKey: MQDUECUFOWTTSE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 439.74, ALogP 2.69, HBA 4, HBD 2, PSA 106.33, QED 0.75
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(OCc4ccccc4)c(F)c3)C2=O)cc1
InChIKey: HZDLZOOOGGUZNB-XKZIYDEJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 463.49, ALogP 5.34, HBA 5, HBD 1, PSA 83.91, QED 0.48
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(OCCc4ccccc4)c3)S/C2=N\c2ccccc2)cc1
InChIKey: XUWCDBFDGBEVJM-FKKWPMSPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 534.64, ALogP 6.81, HBA 5, HBD 1, PSA 79.2, QED 0.24
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(OCCc4ccccc4)cc3)S/C2=N\c2ccccc2)cc1
InChIKey: GKLPVCJRSVXISG-FKKWPMSPSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP IF1 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 534.64, ALogP 6.81, HBA 5, HBD 1, PSA 79.2, QED 0.24
Compound (SMILES): COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1OCCc1ccccc1
InChIKey: PNMRXSQAVMPTHY-LHXREJDYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP IF1 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 564.66, ALogP 6.82, HBA 6, HBD 1, PSA 88.43, QED 0.21
Compound (SMILES): COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)ccc1OCCc1ccccc1
InChIKey: ODTNQVHMMAUENS-LHXREJDYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP IF1 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 564.66, ALogP 6.82, HBA 6, HBD 1, PSA 88.43, QED 0.21
Compound (SMILES): COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1OCc1ccccc1
InChIKey: GZOZQRBTIHMMDT-PCYGFIDKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 550.64, ALogP 6.78, HBA 6, HBD 1, PSA 88.43, QED 0.23
Compound (SMILES): COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)ccc1OCc1ccccc1
InChIKey: RWERMHDAZTZHFC-PCYGFIDKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 550.64, ALogP 6.78, HBA 6, HBD 1, PSA 88.43, QED 0.23
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccccc4)c(F)c3)S/C2=N\c2ccccc2)cc1
InChIKey: ZXJIAFBTLXRCMU-HXGGSSIYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 538.6, ALogP 6.91, HBA 5, HBD 1, PSA 79.2, QED 0.25
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(CNC(=O)OCc4ccccc4)cc3)nc12
InChIKey: ATLOZOFUVNDOGJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human tankyrase2 after 2 hrs by spectrophotometry
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 399.45, ALogP 4.32, HBA 4, HBD 2, PSA 84.08, QED 0.52
Compound (SMILES): COc1cccc2c(=O)[nH]c(-c3ccc(Cl)cc3)nc12
InChIKey: LQPOBZQTJQYWPQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human PARP-2 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 6022 nM (pChEMBL 5.21999979019165)
Descriptors: MW 286.72, ALogP 3.25, HBA 3, HBD 1, PSA 54.98, QED 0.79
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(Br)cc3)nc12
InChIKey: RVVUDOUAVPTCLH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human tankyrase2 after 2 hrs by spectrophotometry
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 315.17, ALogP 3.66, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(F)cc3)nc12
InChIKey: ZUBOEZVHUJULCK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human tankyrase1 after 30 mins by spectrophotometry
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 254.26, ALogP 3.04, HBA 2, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(Cl)cc3)nc12
InChIKey: GNYGUGSAEOIONU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human tankyrase2 after 2 hrs by spectrophotometry
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 270.72, ALogP 3.55, HBA 2, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): Cc1ccc(-c2nc3c(C)cccc3c(=O)[nH]2)cc1
InChIKey: VKQCBCMAFAIWOE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human tankyrase1 after 30 mins by spectrophotometry
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 250.3, ALogP 3.21, HBA 2, HBD 1, PSA 45.75, QED 0.72
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3cccc(OCCc4ccccc4)c3)C2=O)cc1
InChIKey: VWNXWKPADCLXKM-KQWNVCNZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 459.52, ALogP 5.24, HBA 5, HBD 1, PSA 83.91, QED 0.46
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(OCCc4ccccc4)cc3)C2=O)cc1
InChIKey: PMDRYSJTYCYSEO-KQWNVCNZSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP IF1 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.52, ALogP 5.24, HBA 5, HBD 1, PSA 83.91, QED 0.46
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1OCCc1ccccc1
InChIKey: WQZGOXPSAHKXCR-JLPGSUDCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 489.55, ALogP 5.25, HBA 6, HBD 1, PSA 93.14, QED 0.41
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)ccc1OCCc1ccccc1
InChIKey: XIXABZPDIHSQNK-JLPGSUDCSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP IF1 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 489.55, ALogP 5.25, HBA 6, HBD 1, PSA 93.14, QED 0.41
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1OCc1ccccc1
InChIKey: IBDLCELOQLYTQF-UCQKPKSFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 475.52, ALogP 5.21, HBA 6, HBD 1, PSA 93.14, QED 0.45
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)ccc1OCc1ccccc1
InChIKey: MEHYTLVEAKJZIG-UCQKPKSFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 475.52, ALogP 5.21, HBA 6, HBD 1, PSA 93.14, QED 0.45
Compound (SMILES): COc1ncccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: PJHLFDHNSCEUHH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 336.4, ALogP 3.1, HBA 5, HBD 2, PSA 90.13, QED 0.75
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)Nc3ccc(C(=O)c4ccccc4)cc3)ccc2n1
InChIKey: MGXKAGFNCFDKPU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 396.45, ALogP 5, HBA 4, HBD 3, PSA 97.11, QED 0.42
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)COc3ccc(OCc4ccccc4)cc3)ccc2n1
InChIKey: GFIWCUVRRWFESB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 413.48, ALogP 4.72, HBA 5, HBD 2, PSA 86.47, QED 0.46
Compound (SMILES): COc1ccccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: KVOKJFRUAUXLHL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Non-competitive inhibition of Bacillus anthracis lethal factor using 12.5 uM MCA-KKVYPYPME[dnp]K amide as substrate after 30 mins by Eadie-Hofstee plot analysis
Measurement: IC50 = 841.3 nM (pChEMBL 6.079999923706055)
Descriptors: MW 335.41, ALogP 3.71, HBA 4, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4cnc5ccccc5c4)cc3)ccc2n1
InChIKey: ANFMYRKZJHLOSU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4cncc5ccccc45)cc3)ccc2n1
InChIKey: PGHNOSVSTPOXIT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4cccc5cccnc45)cc3)ccc2n1
InChIKey: RCNCHPFUXGOZGH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cccc(-c4ccc5ncccc5c4)c3)ccc2n1
InChIKey: JLKMHPQPJGBCMF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cccc(-c4cnc5ccccc5c4)c3)ccc2n1
InChIKey: NYJRNGVGQKPVRE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cccc(-c4cncc5ccccc45)c3)ccc2n1
InChIKey: VXBMJGKJUKMXBQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cccc(-c4cccc5ncccc45)c3)ccc2n1
InChIKey: OZSUUDMPEBQBRO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cccc(-c4cccc5cccnc45)c3)ccc2n1
InChIKey: NXRPTEFIGACZTL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)CCc3ccccc3C(F)(F)F)ccc2n1
InChIKey: HOFPMWLVJOCYDY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 373.38, ALogP 4.72, HBA 3, HBD 2, PSA 68.01, QED 0.7
Compound (SMILES): COc1ccccc1/C=C/C(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: RIQJMJBCFFXAJI-JXMROGBWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 333.39, ALogP 3.79, HBA 4, HBD 2, PSA 77.24, QED 0.71
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(Oc4ccccc4)cc3)ccc2n1
InChIKey: GTACRKCNWXMANA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 369.42, ALogP 5.17, HBA 4, HBD 2, PSA 77.24, QED 0.52
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4ccc5ncccc5c4)cc3)ccc2n1
InChIKey: MTGACTLWRZXJNY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Non-competitive inhibition of Bacillus anthracis lethal factor using 12.5 uM MCA-KKVYPYPME[dnp]K amide as substrate after 30 mins by Eadie-Hofstee plot analysis
Measurement: IC50 = 1246 nM (pChEMBL 5.900000095367432)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccc(F)cc2)c(-c2ccccc2)nn1CC(=O)O
InChIKey: MPJHIEDOYLRDLS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 464.52, ALogP 4.51, HBA 5, HBD 1, PSA 89.26, QED 0.41
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c(-c2ccccc2)nn1CC(=O)O
InChIKey: VRKJPABSKAXYBK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 446.53, ALogP 4.37, HBA 5, HBD 1, PSA 89.26, QED 0.46
Compound (SMILES): Nc1ccc(S(N)(=O)=O)nc1
InChIKey: SFCUESWCLXDTCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 173.2, ALogP -0.69, HBA 4, HBD 2, PSA 99.07, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)nc2)cc1
InChIKey: PBRJWJGMKVRIRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 370.41, ALogP 0.55, HBA 6, HBD 3, PSA 148.32, QED 0.72
Compound (SMILES): OC[C@H]1CCC[C@@H](c2ccc(O)cc2)CC1
InChIKey: TYZPZHWTUNATHL-NWDGAFQWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at full length ERalpha (unknown origin) assessed as reduction in E2 induced response after 24 hrs by cell based ERE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.31, ALogP 3.05, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): Nc1nc2[nH]c3cccc(Sc4ccccc4)c3c2c(=O)[nH]1
InChIKey: RURPYDOTPJEGPP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of wild type Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 using dUMP and methylene-THF as substrate by kaleidagraph analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 308.37, ALogP 3.14, HBA 4, HBD 3, PSA 87.56, QED 0.53
Compound (SMILES): Nc1nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2c(=O)[nH]1
InChIKey: NSASWBYEPOLHJW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of wild type Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 using dUMP and methylene-THF as substrate by kaleidagraph analysis
Measurement: IC50 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 358.43, ALogP 4.29, HBA 4, HBD 3, PSA 87.56, QED 0.44
Compound (SMILES): Nc1nc2[nH]c3cccc(Sc4ccc5ccccc5c4)c3c2c(=O)[nH]1
InChIKey: KSVRMBKBKVMXGU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of wild type Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 using dUMP and methylene-THF as substrate by kaleidagraph analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 358.43, ALogP 4.29, HBA 4, HBD 3, PSA 87.56, QED 0.44
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(C(=O)NCCCN)c(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: HOGGTFYJJSMIOH-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase-SP1 (615 to 855) (unknown origin) expressed in Escherichia coli BL21(DE3) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide as substrate by fluorescence assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 447.5, ALogP 2.31, HBA 7, HBD 6, PSA 186.21, QED 0.16
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(C(=O)N3CCC(CCN)CC3)c(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: WXQAJTWRKISTAX-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase-SP1 (615 to 855) (unknown origin) expressed in Escherichia coli BL21(DE3) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide as substrate by fluorescence assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 501.59, ALogP 3.44, HBA 7, HBD 5, PSA 177.42, QED 0.22
Compound (SMILES): N=C(N)c1ccc(Oc2cc(C(=O)N3CCC(CCN)CC3)cc(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: UVYYQDUXIOWSPK-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase-SP1 (615 to 855) (unknown origin) expressed in Escherichia coli BL21(DE3) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide as substrate by fluorescence assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 501.59, ALogP 3.44, HBA 7, HBD 5, PSA 177.42, QED 0.22
Compound (SMILES): N=C(N)c1ccc(Oc2cc(C(=O)NC3CCN(CCCN)CC3)cc(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: RTSDDIGTTJFXQR-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase-SP1 (615 to 855) (unknown origin) expressed in Escherichia coli BL21(DE3) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide as substrate by fluorescence assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 530.63, ALogP 2.78, HBA 8, HBD 6, PSA 189.45, QED 0.16
Compound (SMILES): N=C(N)c1ccc(Oc2cc(C(=O)N[C@H]3CC[C@H](N)CC3)cc(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: OAZHYXQXEBQDCU-WGSAOQKQSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase-SP1 (615 to 855) (unknown origin) expressed in Escherichia coli BL21(DE3) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide as substrate by fluorescence assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 487.56, ALogP 3.23, HBA 7, HBD 6, PSA 186.21, QED 0.21
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(N)c(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: WHMQDEXHDVPACY-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase-SP1 (615 to 855) (unknown origin) expressed in Escherichia coli BL21(DE3) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide as substrate by fluorescence assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 362.39, ALogP 2.82, HBA 6, HBD 5, PSA 157.11, QED 0.33
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)c(Oc3ccc(C(=N)N)cc3)n2)cc1
InChIKey: CVYPHGJZNLYSHQ-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase-SP1 (615 to 855) (unknown origin) expressed in Escherichia coli BL21(DE3) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide as substrate by fluorescence assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 520.55, ALogP 4.17, HBA 7, HBD 5, PSA 177.26, QED 0.16
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1ccccc1
InChIKey: CVNPFNZJSHRZFA-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Competitive inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate Lineweaver-Burk plot analysis
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 566.83, ALogP 8.57, HBA 4, HBD 0, PSA 24.94, QED 0.21
Compound (SMILES): c1ccc(C(=C(c2ccc(OCCN3CCCCCC3)cc2)c2ccc(OCCN3CCCCCC3)cc2)c2ccccc2)cc1
InChIKey: PKNBFDFVPXQOMJ-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Competitive inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate Lineweaver-Burk plot analysis
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 614.87, ALogP 9.2, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): C(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1ccccc1
InChIKey: ACFKWUPSKYZQTM-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 538.78, ALogP 7.79, HBA 4, HBD 0, PSA 24.94, QED 0.23
Compound (SMILES): COc1ccc(CCNC[C@H](O)c2cc(O)cc(O)c2)cc1
InChIKey: CCADMOBPNSAPBP-KRWDZBQOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP-12177 from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 303.36, ALogP 1.97, HBA 5, HBD 4, PSA 81.95, QED 0.59
Compound (SMILES): COc1ccc(CCNC[C@@H](O)c2cc(O)cc(O)c2)cc1
InChIKey: CCADMOBPNSAPBP-QGZVFWFLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP-12177 from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 303.36, ALogP 1.97, HBA 5, HBD 4, PSA 81.95, QED 0.59
Compound (SMILES): CC[C@H](Cc1ccc(OC)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: SOKRLRQAAJDAGB-BEFAXECRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP-12177 from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 331.41, ALogP 2.75, HBA 5, HBD 4, PSA 81.95, QED 0.6
Compound (SMILES): CC[C@@H](Cc1ccc(OC)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: SOKRLRQAAJDAGB-KXBFYZLASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP-12177 from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.41, ALogP 2.75, HBA 5, HBD 4, PSA 81.95, QED 0.6
Compound (SMILES): COc1ccc(C[C@H](NC[C@H](O)c2cc(O)cc(O)c2)C(C)C)cc1
InChIKey: OMZCOLVELYGEEE-PMACEKPBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP-12177 from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 345.44, ALogP 3, HBA 5, HBD 4, PSA 81.95, QED 0.59
Compound (SMILES): COc1ccc(C[C@@H](NC[C@H](O)c2cc(O)cc(O)c2)C(C)C)cc1
InChIKey: OMZCOLVELYGEEE-UXHICEINSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP-12177 from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 345.44, ALogP 3, HBA 5, HBD 4, PSA 81.95, QED 0.59
Compound (SMILES): CCC[C@H](Cc1ccc(OC)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: HOCMNYATHYZPNH-UZLBHIALSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP-12177 from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 345.44, ALogP 3.14, HBA 5, HBD 4, PSA 81.95, QED 0.56