lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cccc(C2(C3CCN(Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)c1
InChIKey: SKDJYBDSINXHGF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 498.42, ALogP 3.4, HBA 4, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): O=C1CCC(c2cccc(C(=O)NCCCO)c2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1
InChIKey: BWPJTBPOAWYOJY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 542.47, ALogP 3.15, HBA 5, HBD 3, PSA 98.74, QED 0.35
Compound (SMILES): Cn1ccc(-c2cc(COc3ccc(C[C@]4(C(N)=O)C[C@@H]4C(=O)NO)cc3F)c3ccccc3n2)n1
InChIKey: RWXQTLWYBFBYNB-DWXRJYCRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 489.51, ALogP 2.89, HBA 7, HBD 3, PSA 132.36, QED 0.26
Compound (SMILES): CNc1cc(COc2ccc(C[C@]3(C(N)=O)C[C@@H]3C(=O)NO)cc2F)c2ccccc2n1
InChIKey: QMSQXOQMJJNFQO-MWTRTKDXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 438.46, ALogP 2.53, HBA 6, HBD 4, PSA 126.57, QED 0.32
Compound (SMILES): NC(=O)[C@@]1(Cc2ccc(OCc3cc(N4CCCC4)nc4ccccc34)c(F)c2)C[C@@H]1C(=O)NO
InChIKey: DTDKZQRVEWCQKP-BCHFMIIMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 478.52, ALogP 3.09, HBA 6, HBD 3, PSA 117.78, QED 0.34
Compound (SMILES): NC(=O)[C@@]1(Cc2ccc(OCc3cc(N4CCOCC4)nc4ccccc34)c(F)c2)C[C@@H]1C(=O)NO
InChIKey: MCEIXJWWBPSHMV-BCHFMIIMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 494.52, ALogP 2.33, HBA 7, HBD 3, PSA 127.01, QED 0.32
Compound (SMILES): Clc1ccc(CNc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: NEWXQDRWGLAOAY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 336.79, ALogP 3.45, HBA 6, HBD 1, PSA 68, QED 0.62
Compound (SMILES): c1cnn2ncc(-c3ccnc(NCCCN4CCOCC4)n3)c2c1
InChIKey: ZRWNCIWVANTRGL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 41052.3 nM (pChEMBL 4.389999866485596)
Descriptors: MW 339.4, ALogP 1.32, HBA 8, HBD 1, PSA 80.47, QED 0.68
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2C(F)(F)F)CC1
InChIKey: ZOTNSCLLJKXGSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 454.46, ALogP 3.7, HBA 8, HBD 1, PSA 74.48, QED 0.5
Compound (SMILES): CCN(CC)Cc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: HGHDRKJHOUHEHA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 373.46, ALogP 3.77, HBA 7, HBD 1, PSA 71.24, QED 0.53
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: ZXCOMJKMQVAETR-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.48, ALogP 3.96, HBA 4, HBD 0, PSA 66.92, QED 0.62
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1C
InChIKey: DGFZLVPWGWQYLN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.51, ALogP 3.37, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1Cl
InChIKey: HTKDZZULNSMOEM-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.92, ALogP 3.71, HBA 3, HBD 0, PSA 57.69, QED 0.72
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1F
InChIKey: SSZGUNLFUXQOIZ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.47, ALogP 3.2, HBA 3, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1cccc(C)c1
InChIKey: AULQUOVVGUPXLG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.51, ALogP 3.37, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): Clc1ccc2c(c1Nc1ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n1)OCO2
InChIKey: IVXGFXACZQBKSB-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 510.98, ALogP 4.02, HBA 10, HBD 2, PSA 93.24, QED 0.51
Compound (SMILES): NC(=O)c1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(N2CCOCC2)c1
InChIKey: IITDSYICYIVZSK-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 468.9, ALogP 3.28, HBA 9, HBD 3, PSA 123.86, QED 0.5
Compound (SMILES): NC(=O)c1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(C(N)=O)c1
InChIKey: MCPINKCJNXYHSN-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 426.82, ALogP 2.54, HBA 8, HBD 4, PSA 154.48, QED 0.47
Compound (SMILES): CN(C)c1ccc(C(=O)c2ccc(N(C)C)c3ccccc23)cc1
InChIKey: AGCZLPSWSLXJRK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.42, ALogP 4.2, HBA 3, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): COc1ccc(C(=O)c2ccc(N(C)C)cc2)c2ccccc12
InChIKey: JQMVBTGXLWRZBN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.38, ALogP 4.15, HBA 3, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccc(Cl)c(Cl)c1)NS2(=O)=O
InChIKey: PCOWAPVQYNMIMP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.74, ALogP 4.55, HBA 4, HBD 1, PSA 63.24, QED 0.72
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccc3ccccc3c1)NS2(=O)=O
InChIKey: DZIHLSNSMOYORU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 403.91, ALogP 4.39, HBA 4, HBD 1, PSA 63.24, QED 0.64
Compound (SMILES): Cc1cc(Cl)cc2c1S(=O)(=O)NC(C(=O)c1ccc(Cl)cc1)S2
InChIKey: OCSDHEOJKJQNEH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 388.3, ALogP 3.89, HBA 4, HBD 1, PSA 63.24, QED 0.79
Compound (SMILES): Cc1cc(Cl)cc2c1S(=O)(=O)NC(C(=O)c1ccc(Cl)c(Cl)c1)S2
InChIKey: RYCBRKHBTZTJPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.74, ALogP 4.55, HBA 4, HBD 1, PSA 63.24, QED 0.72
Compound (SMILES): Cc1cc(Cl)cc2c1S(=O)(=O)NC(C(=O)c1ccc3ccccc3c1)S2
InChIKey: XPBQTJKKSXHOFS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 403.91, ALogP 4.39, HBA 4, HBD 1, PSA 63.24, QED 0.64
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1NS(=O)(=O)c2ccc(Cl)cc2S1
InChIKey: DIKVXFLKJHUGJR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.27, ALogP 3.59, HBA 4, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): CC(CCCN1CCCC1)Nc1ccnc2cc(Cl)ccc12
InChIKey: FGEYLHAWJDNMTO-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  35730 nM (pChEMBL 4.447000026702881)
Descriptors: MW 317.86, ALogP 4.56, HBA 3, HBD 1, PSA 28.16, QED 0.85
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2)nnn1Cc1ccccc1O
InChIKey: QPBRDTHWNDBBQR-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62976
Assay: Activation of BK channel in Wistar rat thoracic aorta assessed as relaxation of KCl-induced contraction
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 308.34, ALogP 2.59, HBA 5, HBD 2, PSA 80.04, QED 0.78
Compound (SMILES): O=C(CCc1ccc(F)cc1)N[C@H]1CCOC1=O
InChIKey: JWGPSBVZCVYNKJ-NSHDSACASA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 251.26, ALogP 1.19, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)N[C@H]1CCOC1=O
InChIKey: LLVABQOHQXBNMY-NSHDSACASA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens WCF47 TraR receptor assessed as inhibition of OOHL-induced response by beta-galctosidase reporter gene assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 267.71, ALogP 1.7, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=C(CCc1cccc(Br)c1)N[C@H]1CCOC1=O
InChIKey: OUIYVDCYSBTBOQ-NSHDSACASA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 312.16, ALogP 1.81, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C(CCc1ccc(I)cc1)N[C@H]1CCOC1=O
InChIKey: GHEXVRXCMQRNMA-NSHDSACASA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens WCF47 TraR receptor assessed as inhibition of OOHL-induced response by beta-galctosidase reporter gene assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 359.16, ALogP 1.66, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): O=C(CCc1cccc(I)c1)N[C@H]1CCOC1=O
InChIKey: FCNAYVIRACTURT-NSHDSACASA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 359.16, ALogP 1.66, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CSc1ccc(CCC(=O)N[C@H]2CCOC2=O)cc1
InChIKey: YPUUYZKMXWZLHU-LBPRGKRZSA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens WCF47 TraR receptor assessed as inhibition of OOHL-induced response by beta-galctosidase reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 279.36, ALogP 1.77, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)N[C@H]1CCOC1=O
InChIKey: RZEZMFGPIBIOGS-NSHDSACASA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens WCF47 TraR receptor assessed as inhibition of OOHL-induced response by beta-galctosidase reporter gene assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 301.26, ALogP 2.07, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]2C[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: YXWAGDSTADMCGH-NEHQNTPFSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90
Measurement: ED50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 362.81, ALogP 3.56, HBA 5, HBD 2, PSA 83.83, QED 0.69
Compound (SMILES): C[C@@H]1C/C=C/CC/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: FJVQHTGEXYKKBS-CJRGTMQESA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 350.8, ALogP 3.7, HBA 5, HBD 2, PSA 83.83, QED 0.55
Compound (SMILES): O=C([O-])c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccc(F)cc2Cl)n1.[Na+]
InChIKey: MHSJVSLGESHBSH-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 468.31, ALogP 7.14, HBA 3, HBD 1, PSA 59.42, QED 0.33
Compound (SMILES): O=C([O-])c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccc(Br)cc2F)n1.[Na+]
InChIKey: AIBIIRZMQWLFDZ-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 512.76, ALogP 7.25, HBA 3, HBD 1, PSA 59.42, QED 0.3
Compound (SMILES): O=C([O-])c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1.[Na+]
InChIKey: PEDHQRHXYVXGJQ-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 468.31, ALogP 7.14, HBA 3, HBD 1, PSA 59.42, QED 0.33
Compound (SMILES): O=C([O-])c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCc2c(F)cc(F)cc2F)n1.[Na+]
InChIKey: VPPGHWGHBSXKCO-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 469.85, ALogP 6.76, HBA 3, HBD 1, PSA 59.42, QED 0.34
Compound (SMILES): O=C(CCC(=O)c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIKey: GSRFNMKQTFAGAY-QHCPKHFHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 442.52, ALogP 3.26, HBA 4, HBD 2, PSA 92.34, QED 0.35
Compound (SMILES): NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)c1ccccc1
InChIKey: QERIEXWOSMJFTA-INIZCTEOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 352.39, ALogP 1.43, HBA 4, HBD 2, PSA 106.33, QED 0.53
Compound (SMILES): COc1ccccc1C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIKey: OHDHODFHJKXVRE-QHCPKHFHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 472.54, ALogP 3.27, HBA 5, HBD 2, PSA 101.57, QED 0.31
Compound (SMILES): COc1ccccc1C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O
InChIKey: HQVMFCKZWHVEHX-INIZCTEOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 382.42, ALogP 1.44, HBA 5, HBD 2, PSA 115.56, QED 0.48
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CC[C@H]3OC(C(C)(C)O)=C(O)C[C@]23C)[C@@H]1Cc1c(OC)oc(C)c(C)c1=O
InChIKey: NCZUCJAVLZDJDN-RRMRZBFSSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated Kv1.3 potassium channel expressed in CHO cells by 86Rb efflux experiment
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 472.62, ALogP 5.53, HBA 6, HBD 2, PSA 89.13, QED 0.56
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CC[C@H]3OC(C(C)(C)O)=CC[C@]23C)[C@H]1Cc1c(OC)oc(C)c(C)c1=O
InChIKey: MFJVRDCMRMOVCI-PVAYAEGDSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated Kv1.3 potassium channel expressed in CHO cells by 86Rb efflux experiment
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 456.62, ALogP 5.64, HBA 5, HBD 1, PSA 68.9, QED 0.59
Compound (SMILES): C=C1CC[C@H]2[C@](C)(CCC=C(C)C)[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1Cc1c(OC)oc(C)c(C)c1=O
InChIKey: RVADBFKZGNOVDI-PELMAWFUSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at voltage-gated Kv1.3 potassium channel
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 484.68, ALogP 6.87, HBA 5, HBD 0, PSA 65.74, QED 0.31
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4(N(C)C)CC4)cc2)CC3)cc1
InChIKey: GIKRSGUYKJEHMZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 445.52, ALogP 2.73, HBA 6, HBD 1, PSA 93.69, QED 0.63
Compound (SMILES): COc1ccc(-n2nc(C#N)c3c2C(=O)N(c2ccc(C4(N(C)C)CC4)cc2)CC3)cc1
InChIKey: HWBSEYIBGSCHEJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.084 nM (pChEMBL 10.079999923706055)
Descriptors: MW 427.51, ALogP 3.51, HBA 6, HBD 0, PSA 74.39, QED 0.62
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4(CCN5CCOCC5)CC4)cc2)CC3)cc1
InChIKey: WJJQIXYSPBQXCQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 515.61, ALogP 2.94, HBA 7, HBD 1, PSA 102.92, QED 0.49
Compound (SMILES): COc1ccc(-n2nc(C#N)c3c2C(=O)N(c2ccc(C4(CCN5CCOCC5)CC4)cc2)CC3)cc1
InChIKey: HCFIBXVPLYRDBV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 497.6, ALogP 3.71, HBA 7, HBD 0, PSA 83.62, QED 0.49
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(-c4cccc(C(N)=O)c4)c3n2)CC1
InChIKey: PJRYXRDEZXZMOU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.42, ALogP 3.17, HBA 5, HBD 1, PSA 75.35, QED 0.71
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(-c4cccc(O)c4)c3n2)CC1
InChIKey: QNCYYRHIUFGGJX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 388.39, ALogP 3.77, HBA 5, HBD 1, PSA 52.49, QED 0.72
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(-c4ccc(O)cc4)c3n2)CC1
InChIKey: MRDINSFIVWQIRO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 388.39, ALogP 3.77, HBA 5, HBD 1, PSA 52.49, QED 0.72
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(-c4cccc([N+](=O)[O-])c4)c3n2)CC1
InChIKey: YWNTWUJJHROKJE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 417.39, ALogP 3.98, HBA 6, HBD 0, PSA 75.4, QED 0.47
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccccc2-n2cccn2)c2cc[nH]c2n1
InChIKey: UUKKTEAGWFZJSI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 523.65, ALogP 5.17, HBA 9, HBD 3, PSA 99.16, QED 0.26
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccsc2C(N)=O)c2cc[nH]c2n1
InChIKey: PGLGFLNSPUHDGR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 506.64, ALogP 4.14, HBA 9, HBD 4, PSA 124.43, QED 0.28
Compound (SMILES): CCCN1CCC(c2ccc(Nc3nc(Nc4ccsc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)CC1
InChIKey: MMNHSQXMGMJMBM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 505.65, ALogP 5.2, HBA 8, HBD 4, PSA 121.19, QED 0.25
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccoc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CCC2
InChIKey: ILSXVNQDNROHLJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 504.55, ALogP 2.99, HBA 9, HBD 4, PSA 154.64, QED 0.28
Compound (SMILES): COc1cc2c(cc1Nc1nc(N3CCc4ccccc43)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: MUCIWJFQZDAZJT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 483.58, ALogP 3.86, HBA 7, HBD 2, PSA 89.62, QED 0.43
Compound (SMILES): COc1cc2c(cc1Nc1nc(N3CCc4ccccc43)c3cc[nH]c3n1)N(C(=O)CN(C)C)CCC2
InChIKey: ZWTNLNSSRGFVLD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 497.6, ALogP 4.25, HBA 7, HBD 2, PSA 89.62, QED 0.41
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccnc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: SWTGAKJUQKMCRZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 501.55, ALogP 2.4, HBA 9, HBD 4, PSA 154.39, QED 0.28
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)C1NS(=O)(=O)c2ccc(Cl)cc2S1
InChIKey: INVHUHRMYZADBM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 408.71, ALogP 4.24, HBA 4, HBD 1, PSA 63.24, QED 0.75
Compound (SMILES): CN(C)c1ccc(Nc2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1
InChIKey: FJHIWTMAONNZST-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 451.56, ALogP 3.34, HBA 9, HBD 2, PSA 95.51, QED 0.62
Compound (SMILES): COc1ccc(Nc2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1
InChIKey: KDCLKSQWABSKKF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.51, ALogP 3.28, HBA 9, HBD 2, PSA 101.5, QED 0.64
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(Nc5ccc(-c6ccccc6)nn5)cc43)sc2C(=O)N1
InChIKey: XGTSXSXOYSMLKN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 484.59, ALogP 4.94, HBA 8, HBD 2, PSA 92.27, QED 0.42
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(-c5ccc(N6CCNCC6)nn5)cc43)sc2C(=O)N1
InChIKey: OLPYULLNILMXSL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 477.59, ALogP 2.6, HBA 9, HBD 2, PSA 95.51, QED 0.59
Compound (SMILES): CN(Cc1cc(-c2ccccc2Cl)no1)C(=O)C1CCNCC1
InChIKey: CYVLVDMCSIBANZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Activation of human alpha3beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.82, ALogP 2.95, HBA 4, HBD 1, PSA 58.37, QED 0.93
Compound (SMILES): Clc1ccccc1-c1cc(-c2cnn(C3CCNCC3)c2)on1
InChIKey: ZYSDUCLOQUOUSW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Activation of human alpha3beta2 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.8, ALogP 3.78, HBA 5, HBD 1, PSA 55.88, QED 0.79
Compound (SMILES): Cc1c(-c2cc(-c3ccccc3Cl)no2)cnn1C1CCNCC1
InChIKey: QRRFQNFXXUZNAT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Activation of human alpha7 nAChR assessed as potentiation of submaximal response to nicotine induced current
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.83, ALogP 4.09, HBA 5, HBD 1, PSA 55.88, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3c(cccc3C(=O)O)C2)c1
InChIKey: JFUVFUCRMGFVPT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 514.94, ALogP 3.74, HBA 5, HBD 3, PSA 141.08, QED 0.45
Compound (SMILES): O=C(O)COc1cccc2c1CCN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)C2
InChIKey: NIPHPZHHUCNETC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 544.97, ALogP 3.5, HBA 6, HBD 3, PSA 150.31, QED 0.39
Compound (SMILES): COc1ccc2c(c1)CCN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)C2
InChIKey: FYIPIRTZBJMPOQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 500.96, ALogP 4.05, HBA 5, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccc(F)cc3C2)c1
InChIKey: UUADAIORLKKMNN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 488.92, ALogP 4.18, HBA 4, HBD 2, PSA 103.78, QED 0.56
Compound (SMILES): Fc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2CCCCC2)cc1
InChIKey: ILIWVAFIMXCJTB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG assessed as rubidium efflux at 5 ug/mL pre-equilibrated for 30 mins by DiBAC4(3)-based flame atomic absorbance spectroscopy
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 430.53, ALogP 5.48, HBA 5, HBD 0, PSA 43.18, QED 0.36
Compound (SMILES): Fc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2CCOCC2)cc1
InChIKey: ADHCEOHLWFBYCU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG assessed as rubidium efflux at 5 ug/mL pre-equilibrated for 30 mins by DiBAC4(3)-based flame atomic absorbance spectroscopy
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 432.5, ALogP 4.33, HBA 6, HBD 0, PSA 52.41, QED 0.41
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)cc1
InChIKey: ARXNIOQXGVZLSL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 426.47, ALogP 2.4, HBA 7, HBD 0, PSA 88.39, QED 0.54
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)cc1
InChIKey: UEAHPYUFKBXCRO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 410.47, ALogP 2.7, HBA 6, HBD 0, PSA 79.16, QED 0.57
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: ZBQIOQIGANFSPB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 430.89, ALogP 3.05, HBA 6, HBD 0, PSA 79.16, QED 0.55
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: GWZIFPKRIRJTOK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 464.44, ALogP 3.41, HBA 6, HBD 0, PSA 79.16, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4c(c3)N(c3nc5c(s3)C(=O)NC(C)(C)C5)CCO4)nn2)CC1
InChIKey: ABVGSFPPWPDZDN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 491.62, ALogP 2.95, HBA 9, HBD 1, PSA 86.72, QED 0.6
Compound (SMILES): CN(C)c1ccc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1
InChIKey: WMJZYHJQSGVYFD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 436.54, ALogP 3.26, HBA 8, HBD 1, PSA 83.48, QED 0.67
Compound (SMILES): COc1ccc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1
InChIKey: IUIUQKJOSPLBLR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 423.5, ALogP 3.2, HBA 8, HBD 1, PSA 89.47, QED 0.69
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(-c5ccc(N)nn5)cc43)sc2C(=O)N1
InChIKey: ZUYDFKYSXSOHGV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 408.49, ALogP 2.78, HBA 8, HBD 2, PSA 106.26, QED 0.67
Compound (SMILES): COc1ccccc1-c1cc(=O)c2cc(O)ccc2o1
InChIKey: OOGPSPVFDWHSGX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)CC/C1=C\c1ccc(O)cc1
InChIKey: YSEMBYWAAKOCKW-JOBJLJCHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 292.33, ALogP 3.93, HBA 3, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccc(Cl)cc3C2)c1
InChIKey: OIBRXGCFFJNTAB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 505.38, ALogP 4.69, HBA 4, HBD 2, PSA 103.78, QED 0.52
Compound (SMILES): Cc1c(Cl)ccc2c1CN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)CC2
InChIKey: XGTAJDCAGLGDJI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 519.41, ALogP 5, HBA 4, HBD 2, PSA 103.78, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4c(C)cccc43)c2)c(C(=O)O)c1
InChIKey: YEBXBTNDAOBSJZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 448.5, ALogP 4.45, HBA 5, HBD 2, PSA 105.47, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4c(Br)cccc43)c2)c(C(=O)O)c1
InChIKey: IJPGVCVMSQNPSN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 513.37, ALogP 4.9, HBA 5, HBD 2, PSA 105.47, QED 0.4
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(C#CCCCC(=O)NO)ccc21
InChIKey: QAQYDEZWNNDIDK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length His-tagged human recombinant HDAC1 expressed in baculovirus system using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 375.43, ALogP 2.53, HBA 4, HBD 2, PSA 82, QED 0.37
Compound (SMILES): N#Cc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)cc1
InChIKey: IYRXOIVMTVJXOS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 421.46, ALogP 2.27, HBA 7, HBD 0, PSA 102.95, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)cc1
InChIKey: TWFVKEOACOYDTM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 474.54, ALogP 1.8, HBA 8, HBD 0, PSA 113.3, QED 0.48
Compound (SMILES): N#Cc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c(F)c1
InChIKey: LBZBNXJJDUYMAX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 439.45, ALogP 2.4, HBA 7, HBD 0, PSA 102.95, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c(F)c1
InChIKey: BMWORNCAWUYFMM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.53, ALogP 1.94, HBA 8, HBD 0, PSA 113.3, QED 0.46
Compound (SMILES): CC(C)[C@@H](CO)Nc1ccc2ncc(-c3ccc(C#N)cc3)n2n1
InChIKey: CQZVJEKKNHOFNB-OAHLLOKOSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum PK7
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 321.38, ALogP 2.7, HBA 6, HBD 2, PSA 86.24, QED 0.75
Compound (SMILES): CC(C)[C@@H](CO)Nc1ccc2ncc(-c3ccc(N)cc3)n2n1
InChIKey: MTSRWGLEMVERFA-CQSZACIVSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 3052 nM (pChEMBL 5.510000228881836)
Descriptors: MW 311.39, ALogP 2.41, HBA 6, HBD 3, PSA 88.47, QED 0.63
Compound (SMILES): CCc1cc(/C=C2\CC/C(=C\c3cc(CC)c(O)c(CC)c3)C2=O)cc(CC)c1O
InChIKey: VMTCAWWXUQDLPT-DFEHQXHXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 73500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 404.55, ALogP 6.18, HBA 3, HBD 2, PSA 57.53, QED 0.57
Compound (SMILES): COc1cccc2c1ccn2S(=O)(=O)c1cccc(C(=O)Nc2ccc(C)cc2C(=O)O)c1
InChIKey: MYZSZLVGIKQBME-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 464.5, ALogP 4.15, HBA 6, HBD 2, PSA 114.7, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4cc(C)ccc43)c2)c(C(=O)O)c1
InChIKey: NLCREHFHCSVZKD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.5, ALogP 4.45, HBA 5, HBD 2, PSA 105.47, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4cc(Cl)ccc43)c2)c(C(=O)O)c1
InChIKey: LQDCBONSFOEGGS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 468.92, ALogP 4.79, HBA 5, HBD 2, PSA 105.47, QED 0.44
Compound (SMILES): COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)Nc3ccc(C)cc3C(=O)O)c2)c1
InChIKey: DTNIANXGKLQTIF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 464.5, ALogP 4.15, HBA 6, HBD 2, PSA 114.7, QED 0.44
Compound (SMILES): CC(C)[C@@H]1CCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)C1
InChIKey: SCAVCNGNYHPFKS-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG assessed as rubidium efflux at 5 ug/mL pre-equilibrated for 30 mins by DiBAC4(3)-based flame atomic absorbance spectroscopy
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 458.58, ALogP 5.97, HBA 5, HBD 0, PSA 43.18, QED 0.31
Compound (SMILES): Fc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2CCSC2)cc1
InChIKey: LKRTVYMJTLSROG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG assessed as rubidium efflux at 5 ug/mL pre-equilibrated for 30 mins by DiBAC4(3)-based flame atomic absorbance spectroscopy
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 434.54, ALogP 5, HBA 6, HBD 0, PSA 43.18, QED 0.38
Compound (SMILES): N#Cc1cc(C(F)(F)F)ccc1N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1
InChIKey: UTBGLPKQRFEQNO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 489.45, ALogP 3.28, HBA 7, HBD 0, PSA 102.95, QED 0.48
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)cc2F)CC1
InChIKey: ZSYCJBVBJHXYQQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 482.43, ALogP 3.55, HBA 6, HBD 0, PSA 79.16, QED 0.38
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)c(F)c2)CC1
InChIKey: FJPFCHXUQDXGEX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 482.43, ALogP 3.55, HBA 6, HBD 0, PSA 79.16, QED 0.38
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)c(Cl)n2)CC1
InChIKey: YAYKUINUDPHATJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 2 expressed in CHO cells by scintillation counter
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 499.88, ALogP 3.46, HBA 7, HBD 0, PSA 92.05, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc(-c2csc(N)n2)cc1
InChIKey: BGOWMSRXCRUANU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFMS
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 497.67, ALogP 5.37, HBA 6, HBD 2, PSA 74.49, QED 0.37
Compound (SMILES): CC(C)c1cc(/C=C2\CC/C(=C\c3cc(C(C)C)c(O)c(C(C)C)c3)C2=O)cc(C(C)C)c1O
InChIKey: YKVPDUWONPUOHW-ASIDMNOUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 77600 nM (pChEMBL 4.110000133514404)
Descriptors: MW 460.66, ALogP 8.42, HBA 3, HBD 2, PSA 57.53, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(/C=C2\CC/C(=C\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2=O)cc(C(C)(C)C)c1O
InChIKey: AWUSJMKLSWCCKF-DFEHQXHXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 516.77, ALogP 9.12, HBA 3, HBD 2, PSA 57.53, QED 0.39