lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN1C(=O)/C(=C/NC(C)C(C)C)C(=O)c2cccc(C)c21
InChIKey: PEIJYMLFSUEZPL-SFQUDFHCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 82.99 nM (pChEMBL 7.079999923706055)
Descriptors: MW 328.46, ALogP 3.84, HBA 3, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CCCCN1C(=O)/C(=C/NC(C)CCC)C(=O)c2cccc(C)c21
InChIKey: IVQYYWYPOLYJOO-GHRIWEEISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 115.88 nM (pChEMBL 6.940000057220459)
Descriptors: MW 328.46, ALogP 3.99, HBA 3, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CCCCN1C(=O)/C(=C/NC(CC)CC)C(=O)c2cccc(C)c21
InChIKey: SPLQMIYOVULXDR-GHRIWEEISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 111.94 nM (pChEMBL 6.949999809265137)
Descriptors: MW 328.46, ALogP 3.99, HBA 3, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CCCCN1C(=O)/C(=C/NC(C)(C)CC)C(=O)c2cccc(C)c21
InChIKey: QERCVJRRYLJKHX-DTQAZKPQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 74.99 nM (pChEMBL 7.119999885559082)
Descriptors: MW 328.46, ALogP 3.99, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): CCCN1C(=O)/C(=C/NC(C)(C)C)C(=O)c2cccc(C)c21
InChIKey: KYARJXIANKXRKA-SDNWHVSQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 300.4, ALogP 3.21, HBA 3, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): Cc1cccc2c1N(CC1CC1)C(=O)/C(=C/NC(C)(C)C)C2=O
InChIKey: SPZHWEUBLPOVIR-XNTDXEJSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 103.99 nM (pChEMBL 6.980000019073486)
Descriptors: MW 312.41, ALogP 3.21, HBA 3, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): C=CCCN1C(=O)/C(=C/NC(C)(C)C)C(=O)c2cccc(C)c21
InChIKey: LOORRKMTCXTETA-NTCAYCPXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 75.34 nM (pChEMBL 7.119999885559082)
Descriptors: MW 312.41, ALogP 3.37, HBA 3, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): CCN1C(=O)CNc2ncc(-c3ccc(-c4nc[nH]n4)nc3C)nc21
InChIKey: GMYLVKUGJMYTFB-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA PK
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 336.36, ALogP 1.41, HBA 7, HBD 2, PSA 112.58, QED 0.74
Compound (SMILES): Cc1c(C)c2ccc(OCCCN(C)Cc3ccccc3)cc2oc1=O.Cl
InChIKey: ZDRIPIJZYWVOLL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine substrate by spectrophotometric assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 351.45, ALogP 4.31, HBA 4, HBD 0, PSA 42.68, QED 0.47
Compound (SMILES): CCN(CCCOc1ccc2c(C)c(C)c(=O)oc2c1)Cc1ccccc1.Cl
InChIKey: CRXQPDPVJBTWEY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by spectrophotometric Ellman's method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.47, ALogP 4.7, HBA 4, HBD 0, PSA 42.68, QED 0.43
Compound (SMILES): Cc1c(C)c2ccc(OCCCCN(C)Cc3ccccc3)cc2oc1=O
InChIKey: RNIDTYKTGPWKIQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by spectrophotometric Ellman's method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 365.47, ALogP 4.7, HBA 4, HBD 0, PSA 42.68, QED 0.43
Compound (SMILES): Cc1c(C)c2ccc(OCCCCCNCc3ccccc3)cc2oc1=O.Cl
InChIKey: PYWSNNOUDNPDGL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by spectrophotometric Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 365.47, ALogP 4.75, HBA 4, HBD 1, PSA 51.47, QED 0.44
Compound (SMILES): Cc1c(C)c2ccc(OCCCCCN(C)Cc3ccccc3)cc2oc1=O
InChIKey: KNSLLWGZAVZBJD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by spectrophotometric Ellman's method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 379.5, ALogP 5.09, HBA 4, HBD 0, PSA 42.68, QED 0.38
Compound (SMILES): Cc1c(C)c2ccc(OCCCCCN(C)Cc3cccc(C#N)c3)cc2oc1=O.Cl
InChIKey: ZLHRHDLKUORYQW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by spectrophotometric Ellman's method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 404.51, ALogP 4.96, HBA 5, HBD 0, PSA 66.47, QED 0.37
Compound (SMILES): CCN(CCCCCOc1ccc2c(C)c(C)c(=O)oc2c1)Cc1ccccc1.Cl
InChIKey: UNFRTDRMFBESNA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by spectrophotometric Ellman's method
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 393.53, ALogP 5.48, HBA 4, HBD 0, PSA 42.68, QED 0.34
Compound (SMILES): Cc1c(C)c2ccc(OCCCCCCN(C)Cc3ccccc3)cc2oc1=O
InChIKey: QGRBYVLSFDOHSR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by spectrophotometric Ellman's method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 393.53, ALogP 5.48, HBA 4, HBD 0, PSA 42.68, QED 0.34
Compound (SMILES): CCN(CCCCCCOc1ccc2c(C)c(C)c(=O)oc2c1)Cc1ccccc1.Cl
InChIKey: OBKRRCVVXDEWRI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by spectrophotometric Ellman's method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 407.55, ALogP 5.87, HBA 4, HBD 0, PSA 42.68, QED 0.29
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: XOSFOGCCJRNZJO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine substrate by spectrophotometric assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 385.46, ALogP 5, HBA 4, HBD 0, PSA 42.68, QED 0.42
Compound (SMILES): Cc1cc2ccc(OCc3ccc(CN(C)Cc4ccccc4)cc3)cc2oc1=O.Cl
InChIKey: XLSLYAQVOOFDSE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by spectrophotometric Ellman's method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.49, ALogP 5.31, HBA 4, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(CN(C)Cc4ccccc4)cc3)ccc12.Cl
InChIKey: GDOQYXLNAKCFNO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by spectrophotometric Ellman's method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 399.49, ALogP 5.31, HBA 4, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(CN(C)Cc4ccccc4)cc3)cc2oc1=O.Cl
InChIKey: MBKAOIVYJASVAB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine substrate by spectrophotometric assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 413.52, ALogP 5.62, HBA 4, HBD 0, PSA 42.68, QED 0.37
Compound (SMILES): CN(Cc1ccc(C#N)cc1)Cc1ccc(COc2ccc3ccc(=O)oc3c2)cc1.Cl
InChIKey: PLZFVBYBEXHETN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine substrate by spectrophotometric assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 410.47, ALogP 4.88, HBA 5, HBD 0, PSA 66.47, QED 0.41
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(CN(C)Cc4ccc(C#N)cc4)cc3)ccc12.Cl
InChIKey: GJCQKTFYCIYRJB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by spectrophotometric Ellman's method
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 424.5, ALogP 5.18, HBA 5, HBD 0, PSA 66.47, QED 0.38
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(CN(C)Cc4ccc(C#N)cc4)cc3)cc2oc1=O.Cl
InChIKey: ZTBZKZXWTJGUGV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by spectrophotometric Ellman's method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 438.53, ALogP 5.49, HBA 5, HBD 0, PSA 66.47, QED 0.36
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1.Cl
InChIKey: BNTJFASFUKYXFU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine substrate by spectrophotometric assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.49, ALogP 4.5, HBA 5, HBD 1, PSA 62.91, QED 0.43
Compound (SMILES): CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1cccc(Cl)c1.Cl
InChIKey: FZZXGKUKZACCKL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine substrate by spectrophotometric assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 449.93, ALogP 5.15, HBA 5, HBD 1, PSA 62.91, QED 0.38
Compound (SMILES): CN(Cc1ccc(C#N)cc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1.Cl
InChIKey: KADAYTHXZKIGHM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine substrate by spectrophotometric assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 440.5, ALogP 4.37, HBA 6, HBD 1, PSA 86.7, QED 0.41
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(COc2ccc3ccc(=O)[nH]c3c2)cc1.Cl
InChIKey: NMEDFURLWYWCMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by spectrophotometric Ellman's method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 384.48, ALogP 4.74, HBA 3, HBD 1, PSA 45.33, QED 0.5
Compound (SMILES): CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1
InChIKey: MIKRWQRFDGLBCF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by oxyhemoglobin NO assay
Measurement: Ki = 20240 nM (pChEMBL 4.690000057220459)
Descriptors: MW 298.43, ALogP 2.41, HBA 4, HBD 2, PSA 54.18, QED 0.82
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(N(C)CCN(C)C)c2)c1
InChIKey: NBKUQVMLECAWLM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by oxyhemoglobin NO assay
Measurement: Ki = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 312.46, ALogP 2.76, HBA 4, HBD 1, PSA 45.39, QED 0.85
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(N(C)CCN)c2)c1
InChIKey: VBHYLMXKEWJPQR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by oxyhemoglobin NO assay
Measurement: Ki = 10675 nM (pChEMBL 4.96999979019165)
Descriptors: MW 284.41, ALogP 2.15, HBA 4, HBD 2, PSA 68.17, QED 0.85
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(N(C)CCCN)c2)c1
InChIKey: LZJCJURIKFYTPI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by oxyhemoglobin NO assay
Measurement: Ki = 10680 nM (pChEMBL 4.96999979019165)
Descriptors: MW 298.43, ALogP 2.54, HBA 4, HBD 2, PSA 68.17, QED 0.82
Compound (SMILES): CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)n1
InChIKey: AVQUEPVPLWZPMB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by oxyhemoglobin NO assay
Measurement: Ki = 17742 nM (pChEMBL 4.75)
Descriptors: MW 299.42, ALogP 1.81, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): CNCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1
InChIKey: BAILAIZRWKFZJT-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by oxyhemoglobin NO assay
Measurement: Ki = 12910 nM (pChEMBL 4.889999866485596)
Descriptors: MW 299.42, ALogP 1.81, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(C(F)(F)F)c1
InChIKey: HEAUHZMVJKXAQR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by oxyhemoglobin NO assay
Measurement: Ki = 15940 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.43, ALogP 3.43, HBA 4, HBD 2, PSA 54.18, QED 0.79
Compound (SMILES): CNCCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1
InChIKey: ZVNKMLXKHZSKMN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by oxyhemoglobin NO assay
Measurement: Ki = 30238 nM (pChEMBL 4.519999980926514)
Descriptors: MW 316.42, ALogP 2.55, HBA 4, HBD 2, PSA 54.18, QED 0.82
Compound (SMILES): CNCCN(C)c1cc(C#N)cc(CCc2cc(C)cc(N)n2)c1
InChIKey: RYFZEWNGJTVNMY-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by oxyhemoglobin NO assay
Measurement: Ki = 24950 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.44, ALogP 2.28, HBA 5, HBD 2, PSA 77.97, QED 0.82
Compound (SMILES): COc1cncc(N2CCc3nc(NC(=O)NCCc4cn(CC(F)F)cn4)sc3C2)n1
InChIKey: IAIPAOKEDSWUEQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) using ATP and polyE4Y substrate by radiometric assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 464.5, ALogP 2.33, HBA 9, HBD 2, PSA 110.09, QED 0.53
Compound (SMILES): COc1cc(N2CCc3nc(NC(=O)NCCc4cn(CC(F)F)cn4)sc3C2)cnc1Cl
InChIKey: MFASFQBUVZVOCJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP1 cells assessed as inhibition of MCP1-stimulated chemotaxis pre-incubated for 1 hr before MCP1 stimulation
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 497.96, ALogP 3.59, HBA 8, HBD 2, PSA 97.2, QED 0.46
Compound (SMILES): Cc1cc2ccnc(NC3CCNCC3)c2[nH]c1=O
InChIKey: WPUMQOWFWIAZCU-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of N-terminal FLAG-6His-tagged TEV-fused ATAD2 (981 to 1121 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) after 30 mins in presence of biotinylated triacetylated histone H4 peptide by alexa fluor 488-dye based TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.32, ALogP 1.4, HBA 4, HBD 3, PSA 69.81, QED 0.76
Compound (SMILES): Cc1cc2ccnc(N[C@H]3C[C@H]4CC[C@@H](C3)N4C)c2[nH]c1=O
InChIKey: HBGWEOSHQILMON-BTTYYORXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-tagged Thr-BRD4 (BD1) (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) after 30 mins in presence of biotinylated triacetylated histone H4 peptide by alexa fluor 647 dyse based TR-FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.39, ALogP 2.27, HBA 4, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3C[C@H]4CC[C@@H](C3)N4C)c2[nH]c1=O
InChIKey: HBGWEOSHQILMON-ZSOGYDGISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-tagged Thr-BRD4 (BD1) (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) after 30 mins in presence of biotinylated triacetylated histone H4 peptide by alexa fluor 647 dyse based TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 298.39, ALogP 2.27, HBA 4, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1
InChIKey: RTJRBYKZQSYWCM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's spectrophotometric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 415.49, ALogP 4.5, HBA 5, HBD 1, PSA 62.91, QED 0.43
Compound (SMILES): Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccnc1
InChIKey: NCSHZXNGQYSKLR-UNOMPAQXSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: AlphaScreen Assay: Experiments were performed in white opaque 384-well plates from PerkinElmer (Waltham, Mass.), and the samples were read on a Synergy 2 plate reader (Biotek, Winooski, Vt.) with a sensitivity setting of 200 using AlphaScreen protocol with excitation at 680 nm and emission at 570 nm. All dilutions were made in 1× assay buffer containing 25 mM HEPES (pH 7.4), 100 mMNaCl and 0.1% BSA to minimize nonspecific interactions. For inhibitor competition experiment, 5 nM of C-terminal biotinylated Tcf4 45-mer, 20 nM of N-terminal His6-tagged β-catenin and inhibitors at different concentration were incubated in 20 μL of assay buffer for 2 h. Donor and acceptor beads were added to a final concentration of 10 μg/mL in 25 μL of assay buffer. The mixture was incubated at room temperature for 1 h. For each inhibitor competition assay, the negative controls (equivalent to 0% inhibition) refer to 5.0 nM of biotinylated Tcf4 45-mer, 20 nM of β-catenin, 10 μg/mL donor and acce
Measurement: Ki = 40670 nM (pChEMBL 4.389999866485596)
Descriptors: MW 375.45, ALogP 4.73, HBA 5, HBD 0, PSA 55.2, QED 0.62
Compound (SMILES): O=C(O)c1cc2nc(-c3ccc4c(c3)OCO4)c(-c3ccc4c(c3)OCO4)nc2cc1O
InChIKey: RLCKAPCULBQPBG-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 430.37, ALogP 3.83, HBA 8, HBD 2, PSA 120.23, QED 0.5
Compound (SMILES): Nc1nonc1C(=O)N/N=C1/c2ccccc2-c2nc3nonc3nc21
InChIKey: KLSWJENGNAPRTN-LSCVHKIXSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human beta-catenin R469A mutant/human wild-type Tcf4 interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 349.27, ALogP 0.14, HBA 11, HBD 2, PSA 171.1, QED 0.42
Compound (SMILES): Nc1nonc1NC(=O)Cn1c2ccccc2c2nc3nonc3nc21
InChIKey: GDVHPNKSEYEMPJ-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human beta-catenin R469A mutant/human wild-type Tcf4 interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 351.29, ALogP 0.72, HBA 11, HBD 2, PSA 163.67, QED 0.47
Compound (SMILES): CNCCN(C)Cc1cn[nH]c1-c1cc(OC(CO)CC(C)C)cc(C(F)(F)F)c1
InChIKey: FYZDIUPNFFHKJM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of his-tagged PRMT6 (unknown origin) expressed in human A375 cells assessed as reduction in H3R2 methylation at 0.01 to 20 uM incubated for 48 hrs by Western blot method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.5, ALogP 3.53, HBA 5, HBD 3, PSA 73.41, QED 0.51
Compound (SMILES): CNCCN(C)Cc1c[nH]nc1-c1ccc(O[C@H]2C[C@H](OCCC3CCOCC3)C2)cc1
InChIKey: QMDKVNSQXPVCRD-RQNOJGIXSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of his-tagged PRMT6 (unknown origin) expressed in human A375 cells assessed as reduction in H3R2 methylation at 0.01 to 20 uM incubated for 48 hrs by Western blot method
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 442.6, ALogP 3.47, HBA 6, HBD 2, PSA 71.64, QED 0.52
Compound (SMILES): O=C(O)CCCn1c2ccccc2c2nc3nonc3nc21
InChIKey: IMVAHFIQCOJFIE-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human beta-catenin R469A mutant/human wild-type Tcf4 interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 297.27, ALogP 1.99, HBA 7, HBD 1, PSA 106.93, QED 0.61
Compound (SMILES): c1ccc2c(c1)c1nc3nonc3nc1n2CCc1nn[nH]n1
InChIKey: GQIVONMEFNDYFD-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluorescein labeled human wild-type Tcf4 (residues 7-51) interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 307.28, ALogP 0.88, HBA 9, HBD 1, PSA 124.09, QED 0.52
Compound (SMILES): NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2c1[nH]c1ccc(C(=O)N3CCOCC3)cc12
InChIKey: FYEWVKCORNQLFP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 468.34, ALogP 4.87, HBA 3, HBD 2, PSA 88.42, QED 0.45
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c1[nH]c1ccc(C(=O)N3CCOCC3)cc12
InChIKey: VBMFXGFCLWKXEL-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 399.45, ALogP 3.56, HBA 3, HBD 2, PSA 88.42, QED 0.55
Compound (SMILES): COc1cccc(-c2cc(C(N)=O)c3[nH]c4ccc(C(=O)N5CCOCC5)cc4c3c2)c1
InChIKey: RBGDHOWBGHJPIH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 429.48, ALogP 3.57, HBA 4, HBD 2, PSA 97.65, QED 0.52
Compound (SMILES): NC(=O)c1cc(-c2ccc(Cl)cc2Cl)cc2c1[nH]c1ccc(C(=O)N3CCOCC3)cc12
InChIKey: ZZGGDCGLTJQHTA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 468.34, ALogP 4.87, HBA 3, HBD 2, PSA 88.42, QED 0.45
Compound (SMILES): CCCOc1cccc(-c2cc(C(N)=O)c3[nH]c4ccc(C(=O)N5CCOCC5)cc4c3c2)c1
InChIKey: UEKYUVIQMYQIRA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 457.53, ALogP 4.35, HBA 4, HBD 2, PSA 97.65, QED 0.45
Compound (SMILES): CN1CCN(C(=O)c2ccc3[nH]c4c(C(N)=O)cc(-c5ccc(Cl)cc5)cc4c3c2)CC1
InChIKey: DZUSPKFBRQRYNR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 446.94, ALogP 4.13, HBA 3, HBD 2, PSA 82.43, QED 0.5
Compound (SMILES): CN(C)[C@H]1CCN(C(=O)c2ccc3[nH]c4c(C(N)=O)cc(-c5ccc(Cl)c(Cl)c5)cc4c3c2)C1
InChIKey: DGRFIHYNHHVHTN-KRWDZBQOSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 495.41, ALogP 5.17, HBA 3, HBD 2, PSA 82.43, QED 0.41
Compound (SMILES): COc1cccc(-c2cc(C(N)=O)c3[nH]c4ccc(C(=O)N5CCN(C)CC5)cc4c3c2)c1
InChIKey: YVYPLXQTNBRTDY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 442.52, ALogP 3.48, HBA 4, HBD 2, PSA 91.66, QED 0.51
Compound (SMILES): NC(=O)c1cc(Cc2ccccc2)cc2c1[nH]c1ccc(C(=O)N3CCOCC3)cc12
InChIKey: UYZNAHKDOOCZJI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 413.48, ALogP 3.48, HBA 3, HBD 2, PSA 88.42, QED 0.54
Compound (SMILES): NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2c3c([nH]c12)CCC(C(=O)N1CCOCC1)C3
InChIKey: ZWTBOIGTWGVRRR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 472.37, ALogP 4.2, HBA 3, HBD 2, PSA 88.42, QED 0.6
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c1[nH]c1cc(C(=O)N3CCOCC3)ccc12
InChIKey: SPGRUCFUUOACKT-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 399.45, ALogP 3.56, HBA 3, HBD 2, PSA 88.42, QED 0.55
Compound (SMILES): COc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCOCC5)ccc4c3c2)c1
InChIKey: ADZCTJDBATVUAU-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 429.48, ALogP 3.57, HBA 4, HBD 2, PSA 97.65, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCOCC5)ccc4c3c2)cc1F
InChIKey: ZVDHBUJUOUONPH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.47, ALogP 3.71, HBA 4, HBD 2, PSA 97.65, QED 0.5
Compound (SMILES): COc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CC[C@H](N(C)C)C5)ccc4c3c2)c1
InChIKey: OMYRREZWXIXXHW-IBGZPJMESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 456.55, ALogP 3.87, HBA 4, HBD 2, PSA 91.66, QED 0.48
Compound (SMILES): COc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(NC(=O)C5CCOCC5)ccc4c3c2)c1
InChIKey: PWEPWMLHOYLQNO-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 443.5, ALogP 4.46, HBA 4, HBD 3, PSA 106.44, QED 0.42
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c1[nH]c1cc(N3CCOCC3)ccc12
InChIKey: BYVPYKQVELSVBA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 371.44, ALogP 3.92, HBA 3, HBD 2, PSA 71.35, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1
InChIKey: KNXOUOJRHUQSKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 469.91, ALogP 3.7, HBA 5, HBD 4, PSA 142.75, QED 0.46
Compound (SMILES): CN1CCCc2c1cc(-c1ccc(Br)cc1)[nH]c2=O
InChIKey: FASROOIKQQJQSJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317 residues) measured after 20 hrs
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 319.2, ALogP 3.19, HBA 2, HBD 1, PSA 36.1, QED 0.88
Compound (SMILES): CCN1C(=S)N2CCCC2c2c(N3CCOCC3)nc(-c3cccc(OC)c3)nc21
InChIKey: MWZSOMRZIRETSP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged p110delta (unknown origin) expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 14570 nM (pChEMBL 4.840000152587891)
Descriptors: MW 425.56, ALogP 3.25, HBA 6, HBD 0, PSA 53.96, QED 0.69
Compound (SMILES): CCN1C(=S)N2CCCC2c2c(N3CCOCC3)nc(-c3ccc(OC)cc3)nc21
InChIKey: MLUMXMVEGLESPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of Glu-tagged PI3KC2beta (unknown origin) expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 13560 nM (pChEMBL 4.869999885559082)
Descriptors: MW 425.56, ALogP 3.25, HBA 6, HBD 0, PSA 53.96, QED 0.69
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3c(n2)N(c2ccccc2)C(=S)N2CCCC32)cc1
InChIKey: CLNISIBMROADFZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of Glu-tagged PI3KC2beta (unknown origin) expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 85540 nM (pChEMBL 4.070000171661377)
Descriptors: MW 473.6, ALogP 4.56, HBA 6, HBD 0, PSA 53.96, QED 0.51
Compound (SMILES): CCN1C(=S)N2CCCC2c2c1nc(CN1CCOCC1)[nH]c2=O
InChIKey: VBGRSGBHLIIGJP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged p110delta (unknown origin) expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 349.46, ALogP 0.86, HBA 5, HBD 1, PSA 64.7, QED 0.81
Compound (SMILES): CN1CCN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4ccccc4)cc23)CC1
InChIKey: RBQVUJZJHQEQMT-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 384.48, ALogP 3.84, HBA 3, HBD 2, PSA 65.36, QED 0.56
Compound (SMILES): CN1CCN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4cccc(Cl)c4)cc23)CC1
InChIKey: SIAGQGTWMHKSDK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 418.93, ALogP 4.49, HBA 3, HBD 2, PSA 65.36, QED 0.51
Compound (SMILES): CN1CCN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4ccc(CN5CCOCC5)c(Cl)c4)cc23)CC1
InChIKey: OCVCOYUHNZIGBC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 518.06, ALogP 4.32, HBA 5, HBD 2, PSA 77.83, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(N5CCOCC5)ccc4c3c2)cn1
InChIKey: YMYWXSBNLNQOAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human SET2 cells assessed as inhibition of cell proliferation
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.46, ALogP 3.63, HBA 4, HBD 2, PSA 84.24, QED 0.56
Compound (SMILES): CN1CCN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4ccc5c(cnn5C)c4)cc23)CC1
InChIKey: CVXWIJMWDFWQAT-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 438.54, ALogP 3.73, HBA 5, HBD 2, PSA 83.18, QED 0.45
Compound (SMILES): O=S(=O)(Oc1ccccc1)[C@H]1C[C@H]2O[C@@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: KRJVPVGVFUQQGQ-DPLHUUCSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 436.49, ALogP 3.96, HBA 6, HBD 2, PSA 93.06, QED 0.59
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: JUOYMLJPOYQJRY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 621.71, ALogP 5.41, HBA 9, HBD 3, PSA 148.46, QED 0.13
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: FXPOLRJHQPCNRW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 607.68, ALogP 5.32, HBA 8, HBD 4, PSA 159.46, QED 0.15
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1)NO
InChIKey: VYEUJBMCAYATKP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 15 mins by fluorogenic assay
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 622.7, ALogP 4.74, HBA 9, HBD 5, PSA 171.49, QED 0.08
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccccc4)C2O3)cc1
InChIKey: NIZURGMPPMFBPX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 591.68, ALogP 5.62, HBA 7, HBD 3, PSA 139.23, QED 0.17
Compound (SMILES): Cc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: KIGLGVWDAXXJSO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 605.71, ALogP 5.92, HBA 7, HBD 3, PSA 139.23, QED 0.16
Compound (SMILES): Cc1cccc(OS(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)c1
InChIKey: FXJNNSZVYDFUMS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 71.19 nM (pChEMBL 7.150000095367432)
Descriptors: MW 605.71, ALogP 5.92, HBA 7, HBD 3, PSA 139.23, QED 0.16
Compound (SMILES): COc1cccc(OS(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)c1
InChIKey: SVZNIXQZMYGZBZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 621.71, ALogP 5.62, HBA 8, HBD 3, PSA 148.46, QED 0.15
Compound (SMILES): Cc1ccccc1OS(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: NIQGUVXUIJDHKR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 605.71, ALogP 5.92, HBA 7, HBD 3, PSA 139.23, QED 0.16
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4cccc(O)c4)C2O3)cc1
InChIKey: HNLHZLHXGMYVNW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 607.68, ALogP 5.32, HBA 8, HBD 4, PSA 159.46, QED 0.15
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(O)cc4)C2O3)cc1
InChIKey: BYAISUIIXQLIPD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 607.68, ALogP 5.32, HBA 8, HBD 4, PSA 159.46, QED 0.15
Compound (SMILES): COc1ccccc1OS(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: RAAODQPWDYDUST-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 621.71, ALogP 5.62, HBA 8, HBD 3, PSA 148.46, QED 0.15
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(F)cc4)C2O3)cc1
InChIKey: CRXGYCXYGGMFRY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 609.67, ALogP 5.75, HBA 7, HBD 3, PSA 139.23, QED 0.16
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(Cl)cc4)C2O3)cc1
InChIKey: XNZJJMPHCJPWJK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 626.13, ALogP 6.27, HBA 7, HBD 3, PSA 139.23, QED 0.15
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(Br)cc4)C2O3)cc1
InChIKey: RIQVNCYKOBMWQO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 670.58, ALogP 6.38, HBA 7, HBD 3, PSA 139.23, QED 0.14
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(C(F)(F)F)cc4)C2O3)cc1
InChIKey: JMQRCCQUKFLXLF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 15 mins by fluorogenic assay
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 659.68, ALogP 6.63, HBA 7, HBD 3, PSA 139.23, QED 0.14
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4cccc5ccccc45)C2O3)cc1
InChIKey: WZDSCUUKIXBPTE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 641.74, ALogP 6.77, HBA 7, HBD 3, PSA 139.23, QED 0.11
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc5ccccc5c4)C2O3)cc1
InChIKey: VUMXOSQTUDDRDH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 641.74, ALogP 6.77, HBA 7, HBD 3, PSA 139.23, QED 0.11
Compound (SMILES): CCN1C(=S)N2CCCC2c2c1nc(C(C)N1CCOCC1)[nH]c2=O
InChIKey: IUTQDKYXIZNJBY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged p110delta (unknown origin) expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 363.49, ALogP 1.42, HBA 5, HBD 1, PSA 64.7, QED 0.82
Compound (SMILES): O=c1[nH]c(CN2CCOCC2)nc2c1C1CCCN1C(=S)N2c1ccccc1
InChIKey: UXCSLVXDPUPKOX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged p110delta (unknown origin) expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 397.5, ALogP 2.18, HBA 5, HBD 1, PSA 64.7, QED 0.8
Compound (SMILES): CC(c1nc2c(c(=O)[nH]1)C1CCCN1C(=S)N2c1ccccc1)N1CCOCC1
InChIKey: VGCHBALGMBKBRR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged p110delta (unknown origin) expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 411.53, ALogP 2.74, HBA 5, HBD 1, PSA 64.7, QED 0.78
Compound (SMILES): CCN1C(=S)N2CCCC2c2c1nc(-c1cccc(O)c1)c(C#N)c2N1CCOCC1
InChIKey: YYAJASOJPAGEQE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged p110delta (unknown origin) expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 435.55, ALogP 3.42, HBA 6, HBD 1, PSA 75.86, QED 0.74
Compound (SMILES): CCN1C(=S)N2CCCC2c2c1nc(-c1cccc(OC)c1)c(C#N)c2N1CCOCC1
InChIKey: DPGTVVMMQHTXDT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged p110delta (unknown origin) expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 449.58, ALogP 3.73, HBA 6, HBD 0, PSA 64.86, QED 0.65
Compound (SMILES): CCN1C(=S)N2CCCC2c2c1nc(-c1ccc(OC)cc1)c(C#N)c2N1CCOCC1
InChIKey: CHICMFYIXIIXQP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged p110delta (unknown origin) expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 449.58, ALogP 3.73, HBA 6, HBD 0, PSA 64.86, QED 0.65
Compound (SMILES): CCN1C(=S)N2CCCC2c2c1nc(-c1ccc(OC)c(O)c1)c(C#N)c2N1CCOCC1
InChIKey: AWYJUKXNMJGCKH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged p110delta (unknown origin) expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 465.58, ALogP 3.43, HBA 7, HBD 1, PSA 85.09, QED 0.68
Compound (SMILES): CCN1C(=S)N2CCCC2c2c1nc(-c1ccc(OC)c(OC)c1)c(C#N)c2N1CCOCC1
InChIKey: LDIUASMGLBAAFJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged p110delta (unknown origin) expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 479.61, ALogP 3.74, HBA 7, HBD 0, PSA 74.09, QED 0.6
Compound (SMILES): O=C(O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: JDRIHSSGXXPQER-LURJTMIESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Binding affinity to Escherichia coli DNA gyrase subunit B N-terminal 24 kDa domain by SPR assay
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 506.18, ALogP 2.7, HBA 5, HBD 4, PSA 124.18, QED 0.46
Compound (SMILES): Cl.O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1
InChIKey: KZRCYRFDOFTBHY-BTQNPOSSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Competitive inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.91, ALogP 3.34, HBA 4, HBD 1, PSA 69.72, QED 0.77
Compound (SMILES): CCCN(CCNC(=O)/N=N/c1ccc(F)cc1)C1Cc2ccccc2C1
InChIKey: QWZZJNNQJSVEEN-OCOZRVBESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cell membranes
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 368.46, ALogP 4.5, HBA 3, HBD 1, PSA 57.06, QED 0.73
Compound (SMILES): CCCN(CCNC(=O)/N=N/c1ccc(F)c(F)c1)C1Cc2ccccc2C1
InChIKey: WOOHCDFWINCKHH-OCEACIFDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cell membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 386.45, ALogP 4.64, HBA 3, HBD 1, PSA 57.06, QED 0.71
Compound (SMILES): CCCN(CCNC(=O)/N=N/c1cc(F)c(F)c(F)c1)C1Cc2ccccc2C1
InChIKey: WWZCKJOSLFFMMU-CYYJNZCTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 short receptor expressed in CHO cell membranes
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 404.44, ALogP 4.78, HBA 3, HBD 1, PSA 57.06, QED 0.53