lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccnnc1
InChIKey: UVRCIWIYURYENI-SZSHLTAVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPN from kappa opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 448.52, ALogP 1.54, HBA 7, HBD 3, PSA 107.81, QED 0.65
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncn1
InChIKey: JMTLZAXUTRWYOQ-QODBOBSJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPN from kappa opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 448.52, ALogP 1.54, HBA 7, HBD 3, PSA 107.81, QED 0.65
Compound (SMILES): O=C(NO)c1cccc(-c2cn(CSc3ccccc3)nn2)c1
InChIKey: DORPIZJGSLWDIY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 by fluorometric assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 326.38, ALogP 2.81, HBA 6, HBD 2, PSA 80.04, QED 0.43
Compound (SMILES): O=C(NO)c1cccc(-c2cn(CCc3ccsc3)nn2)c1
InChIKey: AIOBOFRJLHUCLQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 by fluorometric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 314.37, ALogP 2.37, HBA 6, HBD 2, PSA 80.04, QED 0.56
Compound (SMILES): O=C(NO)c1cccc(-c2cn(CCc3ccccc3)nn2)c1
InChIKey: HWLOIPFPGVBJBC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 by fluorometric assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 308.34, ALogP 2.31, HBA 5, HBD 2, PSA 80.04, QED 0.56
Compound (SMILES): O=C(NO)c1cccc(-c2cn(Cc3ccccc3)nn2)c1
InChIKey: NMOSUYKJZIGNFZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 by fluorometric assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.31, ALogP 2.11, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C)c4n3)cc2)CC1
InChIKey: ZZSYRUGQSJWOAC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition Assay: The object of this assay was to test the inventive compounds for the kinase inhibitory activity in vitro. In this assay, an isotopic labeling method was used to label the gamma phosphate group on ATP. EGFR (including wild type, L858R mutant type and L858R/T790M double mutant type), VEGFR2, ALK, BTK, c-KIT, c-SRC, MET, PDGFRalpha and FLT3 kinases were tested in vitro for the activity inhibition. Staurosporine was used as a reference molecule (or referred to as a positive control). The kinase inhibitory activities of the tested compounds were expressed in the IC50 value (half inhibition concentration) or the kinase activity inhibitory rate by the tested compounds at 10 uM. The IC50 value can be obtained by the calculation of the inhibitory rates at a series of different concentrations of the tested compounds. 1. Materials:  20mM 3-(N-morpholinyl)propylsulfonic acid (MOPS);  1mM Ethylenediaminetetraacetic acid (EDTA);  0.01% Polyethylene glycol lauryl ether (Brij-35).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.52, ALogP 3.6, HBA 8, HBD 2, PSA 74.14, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CC5)c4n3)cc2)CC1
InChIKey: WABPITVYBFPGOY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition Assay: The object of this assay was to test the inventive compounds for the kinase inhibitory activity in vitro. In this assay, an isotopic labeling method was used to label the gamma phosphate group on ATP. EGFR (including wild type, L858R mutant type and L858R/T790M double mutant type), VEGFR2, ALK, BTK, c-KIT, c-SRC, MET, PDGFRalpha and FLT3 kinases were tested in vitro for the activity inhibition. Staurosporine was used as a reference molecule (or referred to as a positive control). The kinase inhibitory activities of the tested compounds were expressed in the IC50 value (half inhibition concentration) or the kinase activity inhibitory rate by the tested compounds at 10 uM. The IC50 value can be obtained by the calculation of the inhibitory rates at a series of different concentrations of the tested compounds. 1. Materials:  20mM 3-(N-morpholinyl)propylsulfonic acid (MOPS);  1mM Ethylenediaminetetraacetic acid (EDTA);  0.01% Polyethylene glycol lauryl ether (Brij-35).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.56, ALogP 4.4, HBA 8, HBD 2, PSA 74.14, QED 0.46
Compound (SMILES): CC(C)n1c(Nc2ccccc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: BJQHKZQCLPRNHN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: The object of this assay was to test the inventive compounds for the kinase inhibitory activity in vitro. In this assay, an isotopic labeling method was used to label the gamma phosphate group on ATP. EGFR (including wild type, L858R mutant type and L858R/T790M double mutant type), VEGFR2, ALK, BTK, c-KIT, c-SRC, MET, PDGFRalpha and FLT3 kinases were tested in vitro for the activity inhibition. Staurosporine was used as a reference molecule (or referred to as a positive control). The kinase inhibitory activities of the tested compounds were expressed in the IC50 value (half inhibition concentration) or the kinase activity inhibitory rate by the tested compounds at 10 uM. The IC50 value can be obtained by the calculation of the inhibitory rates at a series of different concentrations of the tested compounds. 1. Materials:  20mM 3-(N-morpholinyl)propylsulfonic acid (MOPS);  1mM Ethylenediaminetetraacetic acid (EDTA);  0.01% Polyethylene glycol lauryl ether (Brij-35).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 442.57, ALogP 4.65, HBA 8, HBD 2, PSA 74.14, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: QPOURHROVVCOHC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human NCI-H1975 cells assessed as reduction in ERK phosphorylation incubated for 8 hrs by Western blotting method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 468.61, ALogP 5.18, HBA 8, HBD 2, PSA 74.14, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)[nH]c4n3)cc2)CC1
InChIKey: FKSOXOHTTFKOQL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition Assay: The object of this assay was to test the inventive compounds for the kinase inhibitory activity in vitro. In this assay, an isotopic labeling method was used to label the gamma phosphate group on ATP. EGFR (including wild type, L858R mutant type and L858R/T790M double mutant type), VEGFR2, ALK, BTK, c-KIT, c-SRC, MET, PDGFRalpha and FLT3 kinases were tested in vitro for the activity inhibition. Staurosporine was used as a reference molecule (or referred to as a positive control). The kinase inhibitory activities of the tested compounds were expressed in the IC50 value (half inhibition concentration) or the kinase activity inhibitory rate by the tested compounds at 10 uM. The IC50 value can be obtained by the calculation of the inhibitory rates at a series of different concentrations of the tested compounds. 1. Materials:  20mM 3-(N-morpholinyl)propylsulfonic acid (MOPS);  1mM Ethylenediaminetetraacetic acid (EDTA);  0.01% Polyethylene glycol lauryl ether (Brij-35).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.49, ALogP 3.59, HBA 7, HBD 3, PSA 85, QED 0.47
Compound (SMILES): Cc1nc(C)c(-c2ccc3c(c2)CC[C@]32CC[C@@H](Cc3nnn[nH]3)CC2)nc1C(N)=O
InChIKey: RYUVHHFBAIAIHW-CWSKOGRWSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 417.52, ALogP 2.99, HBA 6, HBD 2, PSA 123.33, QED 0.67
Compound (SMILES): Cc1nc(C)c(-c2ccc3c(c2)CC[C@]32CC[C@@H](c3nnn[nH]3)CC2)nc1C(N)=O
InChIKey: BHPNEZLHOOORFD-CAJLXGCNSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 403.49, ALogP 2.91, HBA 6, HBD 2, PSA 123.33, QED 0.69
Compound (SMILES): Cc1nc(C)c(-c2ccc(C34CCC(C(=O)O)(CC3)CC4)cc2)nc1C(N)=O
InChIKey: NEDBHMQQFZHPAR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 by liquid scintillography
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 379.46, ALogP 3.54, HBA 4, HBD 2, PSA 106.17, QED 0.85
Compound (SMILES): Cc1nc(C)c(-c2ccc(C34CCC(CC(=O)O)(CC3)CC4)cc2)nc1C(N)=O
InChIKey: OMVYFOALXOVXMF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.49, ALogP 3.93, HBA 4, HBD 2, PSA 106.17, QED 0.8
Compound (SMILES): Cc1nc(C)c(-c2ccc(C34CCC(Cc5nnn[nH]5)(CC3)CC4)cc2)nc1C(N)=O
InChIKey: DOEUGBOCFIRCJX-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 417.52, ALogP 3.21, HBA 6, HBD 2, PSA 123.33, QED 0.66
Compound (SMILES): N=C(N)c1cncc(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)n1
InChIKey: MILPMQNFJAVVSJ-JOCQHMNTSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 338.41, ALogP 3.18, HBA 4, HBD 3, PSA 112.95, QED 0.57
Compound (SMILES): Cc1ncc(C(N)=S)nc1-c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1
InChIKey: LSWLEONMEQFWJB-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 369.49, ALogP 3.83, HBA 4, HBD 2, PSA 89.1, QED 0.78
Compound (SMILES): NC(=O)c1cncc(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)c1
InChIKey: IZCLZTYQBWLSOM-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 338.41, ALogP 3.6, HBA 3, HBD 2, PSA 93.28, QED 0.87
Compound (SMILES): NC(=O)c1cccc(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)n1
InChIKey: ZDHOTOWEQKLEGE-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.41, ALogP 3.6, HBA 3, HBD 2, PSA 93.28, QED 0.87
Compound (SMILES): Cc1ccc(C(N)=O)nc1-c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1
InChIKey: ZUGQHWMWOSJZBO-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 352.43, ALogP 3.9, HBA 3, HBD 2, PSA 93.28, QED 0.85
Compound (SMILES): Cc1nc(C(F)F)c(C(N)=O)nc1-c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1
InChIKey: HCTLEJRHZGHJML-JOCQHMNTSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 403.43, ALogP 4.24, HBA 4, HBD 2, PSA 106.17, QED 0.75
Compound (SMILES): CCc1nc(C)c(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)nc1C(N)=O
InChIKey: AQOIGZWADDGQMU-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 381.48, ALogP 3.86, HBA 4, HBD 2, PSA 106.17, QED 0.79
Compound (SMILES): Cc1nc(C(C)C)c(C(N)=O)nc1-c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1
InChIKey: RQELPNONOIGRBZ-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.5, ALogP 4.42, HBA 4, HBD 2, PSA 106.17, QED 0.75
Compound (SMILES): Cc1nc(-c2ccccc2)c(C(N)=O)nc1-c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1
InChIKey: KVKWRYLHEXHJBM-IYARVYRRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP 4.97, HBA 4, HBD 2, PSA 106.17, QED 0.58
Compound (SMILES): NC(=O)c1nc(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)cnc1N
InChIKey: YJXPILYYRNJCFH-HAQNSBGRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in Sf9 cells by liquid scintillography
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.41, ALogP 2.57, HBA 5, HBD 3, PSA 132.19, QED 0.76
Compound (SMILES): Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: SWXIKLMDWGQGKU-UHFFFAOYSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q571F8
Assay: Inhibition of mouse GLS2 using glutamine as substrate by fluorescence-based GLS assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 406.56, ALogP 2.67, HBA 9, HBD 2, PSA 106.68, QED 0.53
Compound (SMILES): Nc1nnc(CC[S+]([O-])CCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: IDPTUZKWWREYAH-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney glutaminase (124 to 669) using L-[3H]-glutamine as substrate after 45 mins by GLS assay
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 422.56, ALogP 1.69, HBA 9, HBD 2, PSA 129.74, QED 0.5
Compound (SMILES): Nc1nnc(CCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: ZAGYRNAJGXPODJ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney glutaminase (124 to 669) using L-[3H]-glutamine as substrate after 45 mins by GLS assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 360.47, ALogP 2.33, HBA 8, HBD 2, PSA 106.68, QED 0.67
Compound (SMILES): Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: CDZSRJONOQIGDJ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney glutaminase (124 to 669) using L-[3H]-glutamine as substrate after 45 mins by GLS assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 374.5, ALogP 2.72, HBA 8, HBD 2, PSA 106.68, QED 0.59
Compound (SMILES): Nc1nnc(CCCCc2nnc(NC(=O)CCc3ccccc3)s2)s1
InChIKey: HKPOSUQQVVQZDZ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney glutaminase (124 to 669) using L-[3H]-glutamine as substrate after 45 mins by GLS assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.52, ALogP 3.11, HBA 8, HBD 2, PSA 106.68, QED 0.55
Compound (SMILES): Nc1nnc(CCCCc2nnc(NC(=O)c3ccccc3)s2)s1
InChIKey: ISCKWIBUIUMFMF-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human kidney glutaminase (124 to 669) using L-[3H]-glutamine as substrate after 45 mins by GLS assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 360.47, ALogP 2.79, HBA 8, HBD 2, PSA 106.68, QED 0.63
Compound (SMILES): O=C(/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cccc(C(=O)OCCN2CCOCC2)c1
InChIKey: KNKKZWPDCMPLGC-XYOKQWHBSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human HCT116 cells under hypoxic condition after 16 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 530.67, ALogP 5.17, HBA 6, HBD 1, PSA 77.1, QED 0.27
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C/Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: KHPBTVYLTUWXRY-CMDGGOBGSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human HCT116 cells under hypoxic condition after 16 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.52, ALogP 4.78, HBA 3, HBD 2, PSA 81.42, QED 0.52
Compound (SMILES): O=C(/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cccc(C(=O)NCc2ccco2)c1
InChIKey: UCYWBDAOQZXMRD-ZRDIBKRKSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human HCT116 cells under hypoxic condition after 16 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 496.61, ALogP 6.21, HBA 4, HBD 2, PSA 80.57, QED 0.29
Compound (SMILES): CC(C)NC(=O)c1cccc(NC(=O)/C=C/Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: FTQURIRKOKXEHU-ZHACJKMWSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human HCT116 cells under hypoxic condition after 16 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 458.6, ALogP 5.82, HBA 3, HBD 2, PSA 67.43, QED 0.41
Compound (SMILES): O=C(/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cccc(C(=O)NCCc2ccncc2)c1
InChIKey: FXQRGQIYHBKGGP-RVDMUPIBSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human HCT116 cells under hypoxic condition after 16 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 521.66, ALogP 6.05, HBA 4, HBD 2, PSA 80.32, QED 0.27
Compound (SMILES): O=C(/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cccc(C(=O)NCCN2CCOCC2)c1
InChIKey: YTWBPWVPXSOALD-MDWZMJQESA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human HCT116 cells under hypoxic condition after 16 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 529.68, ALogP 4.75, HBA 5, HBD 2, PSA 79.9, QED 0.36
Compound (SMILES): O=C(/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cccc(C(=O)NCCCn2ccnc2)c1
InChIKey: REVOOSSMVULSTB-NTEUORMPSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human HCT116 cells under hypoxic condition after 16 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 524.67, ALogP 5.7, HBA 5, HBD 2, PSA 85.25, QED 0.2
Compound (SMILES): COC(=O)c1cccc(NC(=O)CCOc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: DCWZGVZXOAEXSK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human HCT116 cells under hypoxic condition after 16 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 433.55, ALogP 5.35, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): COC(=O)c1cccc(NC(=O)CCCOc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: NJOQJRZPBIEPOU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human HCT116 cells under hypoxic condition after 16 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 15750 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.58, ALogP 5.74, HBA 4, HBD 1, PSA 64.63, QED 0.41
Compound (SMILES): COC(=O)c1cccc(NC(=O)/C=C/Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: LPLIRUZJZGGXSY-MDZDMXLPSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human HCT116 cells under hypoxic condition after 16 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 431.53, ALogP 5.47, HBA 4, HBD 1, PSA 64.63, QED 0.37
Compound (SMILES): COC(=O)c1cccc(NC(=O)/C=C/Oc2ccc(C(C)(C)C)cc2)c1
InChIKey: DNICDLVWKIPLFK-OUKQBFOZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human HCT116 cells under hypoxic condition after 16 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 353.42, ALogP 4.3, HBA 4, HBD 1, PSA 64.63, QED 0.49
Compound (SMILES): COC(=O)c1cccc(NC(=O)/C=C/Oc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
InChIKey: ZEXAUCGQGNXJFD-CCEZHUSRSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human HCT116 cells under hypoxic condition after 16 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 409.53, ALogP 5.72, HBA 4, HBD 1, PSA 64.63, QED 0.36
Compound (SMILES): COC(=O)c1ccc(NC(=O)/C=C/Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIKey: NHVXMQGORPWPPY-ZHACJKMWSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human HCT116 cells under hypoxic condition after 16 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 431.53, ALogP 5.47, HBA 4, HBD 1, PSA 64.63, QED 0.37
Compound (SMILES): COC(=O)c1cccc(NC(=O)/C=C/Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2C)c1
InChIKey: GDHLUOJDHXETMM-CMDGGOBGSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human HCT116 cells under hypoxic condition after 16 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 445.56, ALogP 5.78, HBA 4, HBD 1, PSA 64.63, QED 0.35
Compound (SMILES): COC(=O)c1cc(NC(=O)/C=C/Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)ccc1O
InChIKey: BZUJMAIYBRUMFM-CMDGGOBGSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human HCT116 cells under hypoxic condition after 16 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.53, ALogP 5.18, HBA 5, HBD 2, PSA 84.86, QED 0.28
Compound (SMILES): O=C(/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cccc(C(=O)O)c1
InChIKey: LVWRGJVPTQVTPP-CMDGGOBGSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human HCT116 cells under hypoxic condition after 16 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 417.51, ALogP 5.38, HBA 3, HBD 2, PSA 75.63, QED 0.49
Compound (SMILES): CS(=O)(=O)c1cccc(NC(=O)/C=C/Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: JSJBCCNMJRDGEU-MDZDMXLPSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human HCT116 cells under hypoxic condition after 16 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 451.59, ALogP 5.09, HBA 4, HBD 1, PSA 72.47, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)/C=C/Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: LGWBYXAURIEOOG-CMDGGOBGSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human HCT116 cells under hypoxic condition after 16 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 452.58, ALogP 4.33, HBA 4, HBD 2, PSA 98.49, QED 0.5
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)/C=C/Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: VKUVWTHIVUSKAU-ZHACJKMWSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human HCT116 cells under hypoxic condition after 16 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 445.56, ALogP 5.86, HBA 4, HBD 1, PSA 64.63, QED 0.33
Compound (SMILES): COCCOC(=O)c1cccc(NC(=O)/C=C/Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: VEOHLRFFKIXRTP-MDZDMXLPSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human HCT116 cells under hypoxic condition after 16 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 475.59, ALogP 5.49, HBA 5, HBD 1, PSA 73.86, QED 0.22
Compound (SMILES): CN(C)CCOC(=O)c1cccc(NC(=O)/C=C/Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: YTJMDIQMCHUZKC-ZRDIBKRKSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human HCT116 cells under hypoxic condition after 16 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 488.63, ALogP 5.4, HBA 5, HBD 1, PSA 67.87, QED 0.29
Compound (SMILES): O=C(/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cccc(C(=O)OCCN2CCCC2)c1
InChIKey: WSDGIHRCGHPEKH-GXDHUFHOSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human HCT116 cells under hypoxic condition after 16 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 514.67, ALogP 5.94, HBA 5, HBD 1, PSA 67.87, QED 0.25
Compound (SMILES): [N-]=[N+]=N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F
InChIKey: DNBQIQVKRDRNJO-ANJVHQHFSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from CGRP receptor in human SK-N-MC cells after 2 hrs by gamma scintillation counter analysis
Measurement: Ki = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 560.57, ALogP 5.84, HBA 7, HBD 1, PSA 141.87, QED 0.14
Compound (SMILES): O=C(O[C@@H]1CC[C@H](c2cccc(F)c2F)[C@H](O)c2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: IDBLZYJFOOVSBY-KPCPBYSCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from CGRP receptor in human SK-N-MC cells after 2 hrs by gamma scintillation counter analysis
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 535.55, ALogP 4.52, HBA 7, HBD 2, PSA 113.34, QED 0.37
Compound (SMILES): N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F
InChIKey: KRNAOFGYEFKHPB-ANJVHQHFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 3-cyano-7-ethoxycoumarine as substrate after 45 mins by fluorescence assay
Measurement: IC50 >= 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 534.57, ALogP 4.49, HBA 7, HBD 2, PSA 119.13, QED 0.37
Compound (SMILES): O=C(O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@@H](O)c2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: IDBLZYJFOOVSBY-QRJOEMBSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from CGRP receptor in human SK-N-MC cells after 2 hrs by gamma scintillation counter analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 535.55, ALogP 4.52, HBA 7, HBD 2, PSA 113.34, QED 0.37
Compound (SMILES): O=C(O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](O)c2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: IDBLZYJFOOVSBY-FKRCVWNDSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from CGRP receptor in human SK-N-MC cells after 2 hrs by gamma scintillation counter analysis
Measurement: Ki = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 535.55, ALogP 4.52, HBA 7, HBD 2, PSA 113.34, QED 0.37
Compound (SMILES): CCN(CC)CCSc1nnc(COc2ccc3c(C)cc(=O)oc3c2)s1
InChIKey: NGEASUDJSWXSJE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 405.55, ALogP 3.97, HBA 8, HBD 0, PSA 68.46, QED 0.39
Compound (SMILES): CCN(CC)CCSc1nnc(COc2ccc3c(C)c(C)c(=O)oc3c2)s1
InChIKey: CIFOULXAKYVNMO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 419.57, ALogP 4.27, HBA 8, HBD 0, PSA 68.46, QED 0.38
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3nnc(SCCN4CCOCC4)o3)ccc12
InChIKey: AXDRUSRNKPDFCN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 559 nM (pChEMBL 6.25)
Descriptors: MW 403.46, ALogP 2.49, HBA 9, HBD 0, PSA 90.83, QED 0.44
Compound (SMILES): Cc1c(C)c2ccc(OCc3nnc(SCCN4CCOCC4)o3)cc2oc1=O
InChIKey: FQNLREZCRMGMJV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 417.49, ALogP 2.8, HBA 9, HBD 0, PSA 90.83, QED 0.42
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3nnc(SCCN4CCOCC4)s3)ccc12
InChIKey: KQWUBNILQINPCT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 419.53, ALogP 2.96, HBA 9, HBD 0, PSA 77.69, QED 0.43
Compound (SMILES): Cc1c(C)c2ccc(OCc3nnc(SCCN4CCOCC4)s3)cc2oc1=O
InChIKey: QOJVVDRPPDBHMM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 433.56, ALogP 3.26, HBA 9, HBD 0, PSA 77.69, QED 0.42
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)NNC(=S)Nc3ccc(Cl)cc3)ccc12
InChIKey: IOFXZGQWDCHCFA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 417.87, ALogP 3.15, HBA 5, HBD 3, PSA 92.6, QED 0.34
Compound (SMILES): Cc1c(C)c2ccc(OCC(=O)NNC(=S)Nc3ccc(Cl)cc3)cc2oc1=O
InChIKey: NJAKMIAVABQRLK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 561 nM (pChEMBL 6.25)
Descriptors: MW 431.9, ALogP 3.46, HBA 5, HBD 3, PSA 92.6, QED 0.33
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3nnc(Nc4ccc(Cl)cc4)s3)ccc12
InChIKey: DMIWQZTVROPWJW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 399.86, ALogP 4.93, HBA 7, HBD 1, PSA 77.25, QED 0.48
Compound (SMILES): Cc1c(C)c2ccc(OCc3nnc(Nc4ccc(Cl)cc4)s3)cc2oc1=O
InChIKey: OGWLBGOQYRRHHE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 413.89, ALogP 5.24, HBA 7, HBD 1, PSA 77.25, QED 0.45
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)NN3C(=O)CS/C3=N\c3ccc(Cl)cc3)ccc12
InChIKey: FATWIKBSRWCPIL-LNVKXUELSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 557 nM (pChEMBL 6.25)
Descriptors: MW 457.9, ALogP 3.43, HBA 7, HBD 1, PSA 101.21, QED 0.59
Compound (SMILES): Cc1c(C)c2ccc(OCC(=O)NN3C(=O)CS/C3=N\c3ccc(Cl)cc3)cc2oc1=O
InChIKey: PSRBVNYWTXVOAW-GYHWCHFESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 471.92, ALogP 3.74, HBA 7, HBD 1, PSA 101.21, QED 0.57
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3nnc(S)n3-c3ccc(Cl)cc3)ccc12
InChIKey: NPEJECYXYZGWIQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 569 nM (pChEMBL 6.25)
Descriptors: MW 399.86, ALogP 4.2, HBA 7, HBD 1, PSA 70.15, QED 0.41
Compound (SMILES): Cc1c(C)c2ccc(OCc3nnc(S)n3-c3ccc(Cl)cc3)cc2oc1=O
InChIKey: GZRBKXJOCUWHDI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 413.89, ALogP 4.51, HBA 7, HBD 1, PSA 70.15, QED 0.39
Compound (SMILES): CCN(CC)CCSc1nnc(COc2ccc3c(C)cc(=O)oc3c2)n1-c1ccc(Cl)cc1
InChIKey: BOQAJASGNPZIKP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 566 nM (pChEMBL 6.25)
Descriptors: MW 499.04, ALogP 5.35, HBA 8, HBD 0, PSA 73.39, QED 0.22
Compound (SMILES): CCN(CC)CCSc1nnc(COc2ccc3c(C)c(C)c(=O)oc3c2)n1-c1ccc(Cl)cc1
InChIKey: JDFDIPOHWXDVCS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 564 nM (pChEMBL 6.25)
Descriptors: MW 513.06, ALogP 5.66, HBA 8, HBD 0, PSA 73.39, QED 0.2
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3nnc(SCCN4CCOCC4)n3-c3ccc(Cl)cc3)ccc12
InChIKey: HMWMYJQDFQIMOY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 569 nM (pChEMBL 6.25)
Descriptors: MW 513.02, ALogP 4.34, HBA 9, HBD 0, PSA 82.62, QED 0.25
Compound (SMILES): Cc1c(C)c2ccc(OCc3nnc(SCCN4CCOCC4)n3-c3ccc(Cl)cc3)cc2oc1=O
InChIKey: VAPBCUPMLMIYIW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kinuramine as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric assay
Measurement: Ki = 568 nM (pChEMBL 6.25)
Descriptors: MW 527.05, ALogP 4.65, HBA 9, HBD 0, PSA 82.62, QED 0.24
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccc(-c4ccccc4)cc3)ccc12
InChIKey: SNFLXKJWJXOLFU-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 428.48, ALogP 5.67, HBA 4, HBD 1, PSA 76.74, QED 0.38
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccc(-c4ccccc4C#N)cc3)ccc12
InChIKey: ZYVRZXBHNDVDFA-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 453.49, ALogP 5.54, HBA 5, HBD 1, PSA 100.53, QED 0.37
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccc(-c4ccc(Cl)cc4)cc3)ccc12
InChIKey: PAXAYRBRMNYPFP-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 462.93, ALogP 6.33, HBA 4, HBD 1, PSA 76.74, QED 0.32
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccc(-c4ccc(F)cc4)cc3)ccc12
InChIKey: XSHDIGPYKJGRNA-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 446.47, ALogP 5.81, HBA 4, HBD 1, PSA 76.74, QED 0.36
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)ccc12
InChIKey: ADIGLPOLOPMCJD-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 496.48, ALogP 6.69, HBA 4, HBD 1, PSA 76.74, QED 0.29
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccc(-c4ccc(Cl)c(Cl)c4)cc3)ccc12
InChIKey: RZGOAEFXGQIAIM-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 497.37, ALogP 6.98, HBA 4, HBD 1, PSA 76.74, QED 0.28
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccc(-c4ccc(F)cc4F)cc3)ccc12
InChIKey: FNSLIRMNXLIFEH-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 464.46, ALogP 5.95, HBA 4, HBD 1, PSA 76.74, QED 0.34
Compound (SMILES): CNC(=O)CCc1c(C)c2ccc(OCc3ccc(-c4ccc(Cl)cc4)cc3)c(C)c2oc1=O
InChIKey: HJRGTHXEAUOASA-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.97, ALogP 5.99, HBA 4, HBD 1, PSA 68.54, QED 0.33
Compound (SMILES): CC(=O)NCCNC(=O)CCc1c(C)c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C)c2oc1=O
InChIKey: MTBMZMGSJMBQHQ-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.61, ALogP 4.84, HBA 5, HBD 2, PSA 97.64, QED 0.23
Compound (SMILES): Cc1c(CCC(=O)NCCN(C)C)c(=O)oc2c(C)c(OCc3ccc(-c4ccccc4)cc3)ccc12
InChIKey: BUKQNZAJXDGCFP-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 498.62, ALogP 5.27, HBA 5, HBD 1, PSA 71.78, QED 0.3
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccc(-c4ccccc4)cc3)ccc12
InChIKey: KROLQRNRDDRFIU-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.46, ALogP 5.28, HBA 4, HBD 1, PSA 76.74, QED 0.43
Compound (SMILES): Cc1c(CCCC(=O)O)c(=O)oc2c(C)c(OCc3ccc(-c4ccccc4)cc3)ccc12
InChIKey: YIMZKWNMSZEINE-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.51, ALogP 6.06, HBA 4, HBD 1, PSA 76.74, QED 0.34
Compound (SMILES): Cc1c(OCc2ccc(-c3ccccc3)cc2)ccc2cc(CCC(=O)O)c(=O)oc12
InChIKey: RPYFPPGRCKOZRT-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 414.46, ALogP 5.36, HBA 4, HBD 1, PSA 76.74, QED 0.41
Compound (SMILES): CCc1c(OCc2ccc(-c3ccccc3)cc2)ccc2c(C)c(CCC(=O)O)c(=O)oc12
InChIKey: DCGJLJXNPSTGCH-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.51, ALogP 5.93, HBA 4, HBD 1, PSA 76.74, QED 0.34
Compound (SMILES): CCc1c(OCc2ccc(-c3ccccc3)cc2)ccc2c(C)c(CCCC(=O)O)c(=O)oc12
InChIKey: VUTCIMCPRPYNTG-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.54, ALogP 6.32, HBA 4, HBD 1, PSA 76.74, QED 0.3
Compound (SMILES): C=CCOc1ccc2c(C)c(CCC(=O)O)c(=O)oc2c1C
InChIKey: DMKBEJHYGLZMRR-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.33, ALogP 2.99, HBA 4, HBD 1, PSA 76.74, QED 0.66
Compound (SMILES): C#CCOc1ccc2c(C)c(CCC(=O)O)c(=O)oc2c1C
InChIKey: AXVRALIRWSEESL-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.31, ALogP 2.44, HBA 4, HBD 1, PSA 76.74, QED 0.68
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3)ccc12
InChIKey: NATYKOYUMSKHQE-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8Q2B7
Assay: Inhibition of Bacillus anthracis Sterne 34F2 replicative DNA helicase-mediated ATP-dependent dissociation of Hel-5'FAM:Hel-3'BHQ by FRET assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 352.39, ALogP 4.01, HBA 4, HBD 1, PSA 76.74, QED 0.68
Compound (SMILES): Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O
InChIKey: GGXGAHUHZPSFRR-MJBXVCDLSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I4S1
Assay: Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 405.37, ALogP 0.22, HBA 8, HBD 4, PSA 168.59, QED 0.41
Compound (SMILES): Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Br)cc3)O2)c(=O)[nH]c1=O
InChIKey: KEWDTHJVYAMYOR-MJBXVCDLSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I4S1
Assay: Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 455.33, ALogP 1.24, HBA 6, HBD 4, PSA 108.38, QED 0.51
Compound (SMILES): Cc1cc(N)n2nc(SCc3ccc(Cl)c(Cl)c3)nc2n1
InChIKey: LLBSOWOAHICADG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.24, ALogP 3.61, HBA 6, HBD 1, PSA 69.1, QED 0.74
Compound (SMILES): Cc1cc(NCc2ccccc2)n2nc(SCc3ccccc3)nc2n1
InChIKey: RHTFTAGOSDAVSZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.47, ALogP 4.34, HBA 6, HBD 1, PSA 55.11, QED 0.52