lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)N(C2CCN(C(=O)c3cccc(Cl)c3)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: OXKFYSFSYLMELQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 619.1, ALogP 4.42, HBA 7, HBD 1, PSA 125.98, QED 0.24
Compound (SMILES): O=C1NC(=O)N(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: OEWRJWKZFZBLDB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 619.1, ALogP 4.42, HBA 7, HBD 1, PSA 125.98, QED 0.24
Compound (SMILES): O=C1NC(=O)N(C2CCN(C(=O)c3ccc(F)cc3)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: BUKGESOGDGOVSN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 602.64, ALogP 3.91, HBA 7, HBD 1, PSA 125.98, QED 0.25
Compound (SMILES): O=C1NC(=O)N(C2CCN(C(=O)c3ccc(F)c(F)c3)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: RATIMJRFGFTEON-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 620.63, ALogP 4.05, HBA 7, HBD 1, PSA 125.98, QED 0.24
Compound (SMILES): O=C1NC(=O)N(C2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: KXZGQNDTTVZSJV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 653.54, ALogP 5.08, HBA 7, HBD 1, PSA 125.98, QED 0.22
Compound (SMILES): O=C1NC(=O)N(C2CCN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: NTIPPLUXKZVJHM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor in LPS/IFN-gamma-differentiated human THP-1 cells assessed as suppression of BzATP-stimulated IL-1beta release per-incubated for 30 mins before BzATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 687.1, ALogP 5.44, HBA 7, HBD 1, PSA 125.98, QED 0.2
Compound (SMILES): O=C1NC(=O)N(C2CCN(C(=O)c3ccc(Cl)cc3F)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: PMQXWQKLBDWMNZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 637.09, ALogP 4.56, HBA 7, HBD 1, PSA 125.98, QED 0.23
Compound (SMILES): CN1C(=O)C(Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)N(C2CCN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1=O
InChIKey: LLKDOIDJVUDUEQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 701.12, ALogP 5.78, HBA 7, HBD 0, PSA 117.19, QED 0.18
Compound (SMILES): CCN1C(=O)C(Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)N(C2CCN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1=O
InChIKey: JLYDKYBPIASIEB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 715.15, ALogP 6.17, HBA 7, HBD 0, PSA 117.19, QED 0.16
Compound (SMILES): CCCN1C(=O)C(Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)N(C2CCN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1=O
InChIKey: LBJIJEJWKZPOCT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 729.18, ALogP 6.56, HBA 7, HBD 0, PSA 117.19, QED 0.14
Compound (SMILES): CC(C)N1C(=O)C(Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)N(C2CCN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1=O
InChIKey: USPCSSNZAIUPIO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 729.18, ALogP 6.56, HBA 7, HBD 0, PSA 117.19, QED 0.15
Compound (SMILES): C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccccc2)n1
InChIKey: FRBOUFTWJNNLNB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 340.44, ALogP 1.9, HBA 6, HBD 3, PSA 99.65, QED 0.25
Compound (SMILES): C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: QSJWHWXROPOHCT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to recombinant LSD1(unknown origin)
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 430.52, ALogP 1.93, HBA 9, HBD 3, PSA 127.34, QED 0.19
Compound (SMILES): C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccc(C)cc2)n1
InChIKey: MUMOHNVXKGZJDP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 354.46, ALogP 2.21, HBA 6, HBD 3, PSA 99.65, QED 0.25
Compound (SMILES): C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccc(CC(C)C)cc2)n1
InChIKey: GLOHAFLGVVHVBF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 396.55, ALogP 3.1, HBA 6, HBD 3, PSA 99.65, QED 0.22
Compound (SMILES): C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccc(F)cc2)n1
InChIKey: PPAFHVVXVBNYNY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 358.43, ALogP 2.04, HBA 6, HBD 3, PSA 99.65, QED 0.25
Compound (SMILES): C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIKey: JJBMSFOHQXJKRR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 385.43, ALogP 1.81, HBA 8, HBD 3, PSA 142.79, QED 0.17
Compound (SMILES): C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIKey: WXXSMKRUGMVZHO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.88, ALogP 2.55, HBA 6, HBD 3, PSA 99.65, QED 0.24
Compound (SMILES): C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccc(F)c(F)c2)n1
InChIKey: RHTVQIPUDWHECC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 376.42, ALogP 2.18, HBA 6, HBD 3, PSA 99.65, QED 0.24
Compound (SMILES): C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccc(Br)cc2)n1
InChIKey: SRDGLUSAWHQXMP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 419.33, ALogP 2.66, HBA 6, HBD 3, PSA 99.65, QED 0.22
Compound (SMILES): C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2cccc(Cl)c2)n1
InChIKey: YYYRAIJRCOEDKT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.88, ALogP 2.55, HBA 6, HBD 3, PSA 99.65, QED 0.24
Compound (SMILES): C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2cccc(OC)c2)n1
InChIKey: KBMRUYJRTUHXRP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 370.46, ALogP 1.91, HBA 7, HBD 3, PSA 108.88, QED 0.23
Compound (SMILES): C#CCSc1nc(NNC(N)=O)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIKey: XTCJNMWJYBEPKQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 358.81, ALogP 2.39, HBA 6, HBD 3, PSA 116.72, QED 0.33
Compound (SMILES): C#CCSc1nc(NNC(N)=O)c(C#N)c(-c2ccc(F)c(F)c2)n1
InChIKey: IWVVZPBJGZPVLG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 360.35, ALogP 2.01, HBA 6, HBD 3, PSA 116.72, QED 0.33
Compound (SMILES): C#CCSc1nc(NNC(N)=O)c(C#N)c(-c2ccc(C)cc2)n1
InChIKey: TYNAXHYVOQYJNW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 338.4, ALogP 2.04, HBA 6, HBD 3, PSA 116.72, QED 0.33
Compound (SMILES): C#CCSc1nc(NNC(N)=O)c(C#N)c(-c2ccc(CC(C)C)cc2)n1
InChIKey: FPKYWIQRCGWDDJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 380.48, ALogP 2.93, HBA 6, HBD 3, PSA 116.72, QED 0.29
Compound (SMILES): C#CCSc1nc(NNC(N)=O)c(C#N)c(-c2cccc(Cl)c2)n1
InChIKey: USOMTJQOMZRXGI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.81, ALogP 2.39, HBA 6, HBD 3, PSA 116.72, QED 0.33
Compound (SMILES): C#CCSc1nc(NNC(N)=O)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIKey: DSNAOQJJJPJVIS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 11190 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.37, ALogP 1.64, HBA 8, HBD 3, PSA 159.86, QED 0.23
Compound (SMILES): CCN[C@H]1C[C@H](CCCO[N+](=O)[O-])S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: HBAOYBZXIZJLNQ-WPRPVWTQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in enzyme activity incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 413.5, ALogP 0.58, HBA 9, HBD 2, PSA 158.7, QED 0.36
Compound (SMILES): CCN[C@H]1C[C@H](CCO[N+](=O)[O-])S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: UGBCNBXMWQAAOR-CBAPKCEASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in enzyme activity incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 399.47, ALogP 0.19, HBA 9, HBD 2, PSA 158.7, QED 0.49
Compound (SMILES): CCN[C@H]1C[C@H](CO[N+](=O)[O-])S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: CVFNQWBSLVTVPD-SVRRBLITSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in enzyme activity incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 385.45, ALogP -0.2, HBA 9, HBD 2, PSA 158.7, QED 0.5
Compound (SMILES): CCN[C@H]1C[C@H](CCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: WMOYFOTXQYVRRY-WPRPVWTQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in enzyme activity incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 368.5, ALogP 0.36, HBA 7, HBD 3, PSA 126.56, QED 0.67
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WRTCLUUJUQXTQD-ZIUUJSQJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat cortex mu opioid receptor after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 601.7, ALogP 0.55, HBA 7, HBD 6, PSA 188.08, QED 0.17
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WRTCLUUJUQXTQD-YFXPIYGVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat cortex delta opioid receptor after 2.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 601.7, ALogP 0.55, HBA 7, HBD 6, PSA 188.08, QED 0.17
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WRTCLUUJUQXTQD-UCWKTGAJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat cortex delta opioid receptor after 2.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 1218 nM (pChEMBL 5.909999847412109)
Descriptors: MW 601.7, ALogP 0.55, HBA 7, HBD 6, PSA 188.08, QED 0.17
Compound (SMILES): NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OFQPVOXAKAHCAF-LOKVAIBVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig cortex/cerebella kappa opioid receptor after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1376 nM (pChEMBL 5.860000133514404)
Descriptors: MW 651.76, ALogP 1.71, HBA 7, HBD 6, PSA 188.08, QED 0.13
Compound (SMILES): NC(=O)C(Cc1ccc(F)cc1)NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KKDFLZYZEUJFIX-ANSUJKGXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat cortex mu opioid receptor after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 619.69, ALogP 0.69, HBA 7, HBD 6, PSA 188.08, QED 0.16
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FOGFWINYWDEIRC-CEGHPUJGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig cortex/cerebella kappa opioid receptor after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 2384 nM (pChEMBL 5.619999885559082)
Descriptors: MW 640.74, ALogP 1.04, HBA 7, HBD 7, PSA 203.87, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: CBHHGJJWMOFGMU-KFEALIJWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat cortex mu opioid receptor after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 610.72, ALogP -1.43, HBA 8, HBD 9, PSA 249.98, QED 0.07
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZHRDZRHDSVTLHW-AMEOFWRWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat cortex delta opioid receptor after 2.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 585.71, ALogP 1.58, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LLOKGVKDYDMOAK-QPMRDEQLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat cortex delta opioid receptor after 2.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 661.8, ALogP 2.95, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZYJLVFQYADOECE-WJMOUIRLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat cortex delta opioid receptor after 2.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 700.84, ALogP 3.43, HBA 6, HBD 6, PSA 183.64, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(N)=O
InChIKey: XXHDQECBMIICAI-ZFXLFDMSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat cortex mu opioid receptor after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 691.83, ALogP 2.31, HBA 7, HBD 6, PSA 188.08, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(N)=O
InChIKey: RIMIBCVRYAMDEW-BWYGESTDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat cortex delta opioid receptor after 2.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 730.87, ALogP 2.79, HBA 7, HBD 7, PSA 203.87, QED 0.1
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WZOVPMNMAHNKMI-XLIIMUKMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor (unknown origin) expressed in CHO cells assessed as change in cell morphology measured over 30 mins by label free binding assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 691.83, ALogP 2.31, HBA 7, HBD 6, PSA 188.08, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(N)=O
InChIKey: XXHDQECBMIICAI-XLIIMUKMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat cortex delta opioid receptor after 2.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 691.83, ALogP 2.31, HBA 7, HBD 6, PSA 188.08, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(N)=O)Cc1ccccc1
InChIKey: DXGQBZMYRUPLTA-RWZLTNLOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat cortex delta opioid receptor after 2.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 675.83, ALogP 3.34, HBA 6, HBD 5, PSA 167.85, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)Cc1ccccc1
InChIKey: LGLIWAMCEKIVPO-XXCFNPGJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat cortex delta opioid receptor after 2.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 714.87, ALogP 3.82, HBA 6, HBD 6, PSA 183.64, QED 0.11
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(N)=O)Cc1ccccc1
InChIKey: VUOGPVAGTAOMCX-RWZLTNLOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat cortex delta opioid receptor after 2.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 675.83, ALogP 3.34, HBA 6, HBD 5, PSA 167.85, QED 0.15
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@@H](C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: GFIGTNGISUKHQE-CJNGLKHVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 409.4, ALogP 4.71, HBA 4, HBD 0, PSA 48, QED 0.69
Compound (SMILES): CC[C@H]1C[C@@H](c2c(OC)cccc2OC)N(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIKey: AOCDGVABEPVMBN-RDJZCZTQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 423.43, ALogP 5.1, HBA 4, HBD 0, PSA 48, QED 0.62
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: CXIIMWBTYWXFSS-GJZGRUSLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 429.82, ALogP 4.68, HBA 4, HBD 0, PSA 48, QED 0.63
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: CXIIMWBTYWXFSS-CABCVRRESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 429.82, ALogP 4.68, HBA 4, HBD 0, PSA 48, QED 0.63
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: PXNXLOMDHVIHNB-GJZGRUSLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 413.37, ALogP 4.41, HBA 4, HBD 0, PSA 48, QED 0.66
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: PXNXLOMDHVIHNB-CABCVRRESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 413.37, ALogP 4.41, HBA 4, HBD 0, PSA 48, QED 0.66
Compound (SMILES): COc1cccc(OC)c1C1CC(F)(F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: PLXRFUMPYLQAFR-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 431.36, ALogP 4.71, HBA 4, HBD 0, PSA 48, QED 0.62
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: QAUTYBBMQXPFIE-GJZGRUSLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 411.38, ALogP 3.44, HBA 5, HBD 1, PSA 68.23, QED 0.79
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: QAUTYBBMQXPFIE-LSDHHAIUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 411.38, ALogP 3.44, HBA 5, HBD 1, PSA 68.23, QED 0.79
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@H](OC)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: AMVUFSYRJVKFEF-YJBOKZPZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 425.4, ALogP 4.09, HBA 5, HBD 0, PSA 57.23, QED 0.67
Compound (SMILES): CCO[C@H]1C[C@@H](c2c(OC)cccc2OC)N(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIKey: LWDAFPLTCLKWKN-LPHOPBHVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.43, ALogP 4.48, HBA 5, HBD 0, PSA 57.23, QED 0.61
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@@H](OC)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: AMVUFSYRJVKFEF-MAUKXSAKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 425.4, ALogP 4.09, HBA 5, HBD 0, PSA 57.23, QED 0.67
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@H](N)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: BZZNFSIXEABLFR-GJZGRUSLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 9490 nM (pChEMBL 5.019999980926514)
Descriptors: MW 410.39, ALogP 3.4, HBA 5, HBD 1, PSA 74.02, QED 0.79
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@@H](N)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: BZZNFSIXEABLFR-CABCVRRESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 410.39, ALogP 3.4, HBA 5, HBD 1, PSA 74.02, QED 0.79
Compound (SMILES): CN[C@H]1C[C@@H](c2c(OC)cccc2OC)N(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIKey: WIOKERJYWBGMGL-HOTGVXAUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.42, ALogP 3.66, HBA 5, HBD 1, PSA 60.03, QED 0.74
Compound (SMILES): CN[C@@H]1C[C@@H](c2c(OC)cccc2OC)N(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIKey: WIOKERJYWBGMGL-CVEARBPZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 424.42, ALogP 3.66, HBA 5, HBD 1, PSA 60.03, QED 0.74
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@H](N(C)C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: YADKIADCRYTVEU-IRXDYDNUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 438.45, ALogP 4.01, HBA 5, HBD 0, PSA 51.24, QED 0.65
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@@H](N(C)C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: YADKIADCRYTVEU-DLBZAZTESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.45, ALogP 4.01, HBA 5, HBD 0, PSA 51.24, QED 0.65
Compound (SMILES): COc1cccc(OC)c1C1CCC(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: FHPANOIZEGWXAC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.46, ALogP 5.47, HBA 4, HBD 0, PSA 51.91, QED 0.45
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: WDQKCMWGNYOTEG-OALUTQOASA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 419.45, ALogP 5.41, HBA 4, HBD 0, PSA 51.91, QED 0.43
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@H](Cl)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: XDMPGWJRNRIXEC-OALUTQOASA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.91, ALogP 5.68, HBA 4, HBD 0, PSA 51.91, QED 0.38
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: FIAZRNWKETVBOU-RBUKOAKNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 417.46, ALogP 4.44, HBA 5, HBD 1, PSA 72.14, QED 0.52
Compound (SMILES): COc1cccc(F)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: YLZAYQGWWQGQAW-OALUTQOASA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 407.42, ALogP 5.55, HBA 3, HBD 0, PSA 42.68, QED 0.45
Compound (SMILES): COc1cccc(F)c1[C@@H]1C[C@H](Cl)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: BREHUYDHWPJHJZ-HKUYNNGSSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 423.87, ALogP 5.81, HBA 3, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): COc1cccc(F)c1C1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: WPUHSUHTXPVKAB-MUMRKEEXSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 405.43, ALogP 4.57, HBA 4, HBD 1, PSA 62.91, QED 0.54
Compound (SMILES): COc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: WPUHSUHTXPVKAB-RBUKOAKNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 405.43, ALogP 4.57, HBA 4, HBD 1, PSA 62.91, QED 0.54
Compound (SMILES): COc1cccc(F)c1[C@H]1C[C@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: WPUHSUHTXPVKAB-MOPGFXCFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 405.43, ALogP 4.57, HBA 4, HBD 1, PSA 62.91, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Cl)cc2)c(C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1
InChIKey: MVAZUTSKLWJRFY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using acromogenic substrate S-2238 preincubated for 30 mins before substrate addition measured after 20 mins by spectrophotometry
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 477.95, ALogP 5.37, HBA 4, HBD 2, PSA 87.74, QED 0.5
Compound (SMILES): C/C(=N\O)c1cc(-c2ccc(O)cc2)ccc1O
InChIKey: JFJKNDANYYIWDV-OQLLNIDSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta expressed in human HEC1 cells assessed as transcriptional activation after 24 hrs by ERE-luciferase reporter gene transfection assay
Measurement: EC50 = 3.97 nM (pChEMBL 8.399999618530273)
Descriptors: MW 243.26, ALogP 2.96, HBA 4, HBD 3, PSA 73.05, QED 0.43
Compound (SMILES): C/C(=N\O)c1cc(-c2ccc(O)c(F)c2)ccc1O
InChIKey: VYJNYSBKIQUCBW-LZYBPNLTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta expressed in human HEC1 cells assessed as transcriptional activation after 24 hrs by ERE-luciferase reporter gene transfection assay
Measurement: EC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 261.25, ALogP 3.1, HBA 4, HBD 3, PSA 73.05, QED 0.44
Compound (SMILES): CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: QHZNUKRFNISMNQ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.42, ALogP 3.86, HBA 3, HBD 4, PSA 98.91, QED 0.55
Compound (SMILES): CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ncnc4[nH]cnc34)cc2)c1
InChIKey: VLYDPEDQCRENCR-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 1527 nM (pChEMBL 5.820000171661377)
Descriptors: MW 415.46, ALogP 3.8, HBA 5, HBD 4, PSA 124.69, QED 0.39
Compound (SMILES): Cc1cc2c(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)ncnc2[nH]1
InChIKey: BGMKXJZEZDOVJP-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428.5, ALogP 4.72, HBA 4, HBD 4, PSA 111.8, QED 0.37
Compound (SMILES): Cc1[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c2c1C
InChIKey: JYIXNUGPDHTKQF-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 442.52, ALogP 5.02, HBA 4, HBD 4, PSA 111.8, QED 0.35
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)c(C(F)(F)F)c3)c12
InChIKey: JGDRFWLBVSZDEI-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 496.49, ALogP 5.73, HBA 4, HBD 4, PSA 111.8, QED 0.28
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)c(F)c3)c12
InChIKey: RQNWXGYUSGVYME-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 446.49, ALogP 4.85, HBA 4, HBD 4, PSA 111.8, QED 0.35
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)c(OCCN(C)C)c3)c12
InChIKey: YHPJIZMLBPMBAN-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 515.62, ALogP 4.66, HBA 6, HBD 4, PSA 124.27, QED 0.26
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: SMMFXIYWMJSZLD-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 343.39, ALogP 4.58, HBA 3, HBD 3, PSA 82.7, QED 0.51
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: LJVJBPUZSHCEND-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 361.38, ALogP 4.72, HBA 3, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(-c2ncnc3[nH]cc(C)c23)cc1
InChIKey: NQYCZCPRZMAAML-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 373.42, ALogP 4.59, HBA 4, HBD 3, PSA 91.93, QED 0.49
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)c1
InChIKey: ANUHPBBZWFHDNV-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 373.42, ALogP 4.59, HBA 4, HBD 3, PSA 91.93, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1
InChIKey: CAFZZJQYJOMPAV-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 373.42, ALogP 4.59, HBA 4, HBD 3, PSA 91.93, QED 0.49
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4nccs4)cc3)c12
InChIKey: ZEMZYSDKPKMAQL-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 350.41, ALogP 4.03, HBA 5, HBD 3, PSA 95.59, QED 0.52
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4ccccn4)cc3)c12
InChIKey: CFQFFHHUKUCBGI-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 4507 nM (pChEMBL 5.349999904632568)
Descriptors: MW 344.38, ALogP 3.97, HBA 4, HBD 3, PSA 95.59, QED 0.52
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4)cc3)c12
InChIKey: WQAGVQVBDHOHRD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 6565 nM (pChEMBL 5.179999828338623)
Descriptors: MW 387.44, ALogP 3.96, HBA 4, HBD 3, PSA 94.14, QED 0.48
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4F)cc3)c12
InChIKey: JZEWYKHHCPIPDI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 1605 nM (pChEMBL 5.789999961853027)
Descriptors: MW 405.43, ALogP 4.1, HBA 4, HBD 3, PSA 94.14, QED 0.47
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4cccc(F)c4)cc3)c12
InChIKey: BKGOFXXTVLRSBJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 1898 nM (pChEMBL 5.71999979019165)
Descriptors: MW 405.43, ALogP 4.1, HBA 4, HBD 3, PSA 94.14, QED 0.47
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccc(F)cc4)cc3)c12
InChIKey: FCMRBYJIHLJQSI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 3239 nM (pChEMBL 5.489999771118164)
Descriptors: MW 405.43, ALogP 4.1, HBA 4, HBD 3, PSA 94.14, QED 0.47
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4Cl)cc3)c12
InChIKey: ZYMWDMDUXLTZON-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 3339 nM (pChEMBL 5.480000019073486)
Descriptors: MW 421.89, ALogP 4.62, HBA 4, HBD 3, PSA 94.14, QED 0.44
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4cccc(Cl)c4)cc3)c12
InChIKey: VUTKLNPFXCDBAP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 11270 nM (pChEMBL 4.949999809265137)
Descriptors: MW 421.89, ALogP 4.62, HBA 4, HBD 3, PSA 94.14, QED 0.44
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccc(Cl)cc4)cc3)c12
InChIKey: JCTYQNFVGRNXDM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 4357 nM (pChEMBL 5.360000133514404)
Descriptors: MW 421.89, ALogP 4.62, HBA 4, HBD 3, PSA 94.14, QED 0.44
Compound (SMILES): Cc1ccccc1N(CCO)C(=O)Nc1ccc(-c2ncnc3[nH]cc(C)c23)cc1
InChIKey: APKDACACJQNRMB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 4.27, HBA 4, HBD 3, PSA 94.14, QED 0.47
Compound (SMILES): Cc1cccc(N(CCO)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)c1
InChIKey: UZLBPADXEZMDBH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 8940 nM (pChEMBL 5.050000190734863)
Descriptors: MW 401.47, ALogP 4.27, HBA 4, HBD 3, PSA 94.14, QED 0.47
Compound (SMILES): Cc1ccc(N(CCO)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1
InChIKey: ORBGUTWDZNLYOS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 5932 nM (pChEMBL 5.230000019073486)
Descriptors: MW 401.47, ALogP 4.27, HBA 4, HBD 3, PSA 94.14, QED 0.47
Compound (SMILES): COc1ccccc1N(CCO)C(=O)Nc1ccc(-c2ncnc3[nH]cc(C)c23)cc1
InChIKey: XSFHUPCPTPMEMU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.47, ALogP 3.97, HBA 5, HBD 3, PSA 103.37, QED 0.44
Compound (SMILES): COc1cccc(N(CCO)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)c1
InChIKey: PNAOPOALRFDVMT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 3219 nM (pChEMBL 5.489999771118164)
Descriptors: MW 417.47, ALogP 3.97, HBA 5, HBD 3, PSA 103.37, QED 0.44