lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1
InChIKey: VIKOFEDRFOYCHQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 326.33, ALogP 3.82, HBA 6, HBD 3, PSA 79.3, QED 0.62
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(O)cc2)ncc1F
InChIKey: GUSWKTSJWYUILM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 310.33, ALogP 4.12, HBA 5, HBD 3, PSA 70.07, QED 0.63
Compound (SMILES): Cc1cccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)c1
InChIKey: FKMCOGMATDCGOQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 310.33, ALogP 4.12, HBA 5, HBD 3, PSA 70.07, QED 0.63
Compound (SMILES): Cc1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1
InChIKey: LUWDIZQWANMLNR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 310.33, ALogP 4.12, HBA 5, HBD 3, PSA 70.07, QED 0.63
Compound (SMILES): NC(=O)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1
InChIKey: ARURHNTUFMFLNE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 339.33, ALogP 2.91, HBA 6, HBD 4, PSA 113.16, QED 0.53
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1
InChIKey: CGRAHNALUOBLKM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 367.38, ALogP 3.51, HBA 6, HBD 3, PSA 90.38, QED 0.6
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(C(=S)N4CCCCC4)s3)c3ccc(=[N+](C)C)cc-3sc2c1.F[P-](F)(F)(F)(F)F
InChIKey: UAVJUXXEJQFNHX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of verapamil-stimulated ATPase activity of human histidine10-tagged MDR1 expressed in BHK cells
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 492.76, ALogP 5.99, HBA 4, HBD 0, PSA 9.49, QED 0.2
Compound (SMILES): Cc1ccc(-c2[nH]c(=S)[nH]c(=O)c2Cc2c(O)ccc3ccccc23)cc1
InChIKey: RBNXRHALCIDNNY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 374.47, ALogP 4.86, HBA 3, HBD 3, PSA 68.88, QED 0.45
Compound (SMILES): COc1ccnc(C2=N[C@@](c3ccc(F)cc3)(c3ccc(F)nc3)[C@H](C)N2)c1
InChIKey: WLYGSDPNZQUPGJ-ZSEKCTLFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 380.4, ALogP 3.45, HBA 5, HBD 1, PSA 59.4, QED 0.7
Compound (SMILES): C[C@@H]1NC(c2cc(Cl)ccn2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1.Cl
InChIKey: WPYUPZIYBIVRNB-JFZHLQQUSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 384.82, ALogP 4.09, HBA 4, HBD 1, PSA 50.17, QED 0.69
Compound (SMILES): C[C@@H]1NC(c2cc(C(N)=O)ccn2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: VMXBWFMRIFZHPT-QKVFXAPYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 393.4, ALogP 2.54, HBA 5, HBD 2, PSA 93.26, QED 0.67
Compound (SMILES): C[C@@H]1NC(c2cnccn2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: JGGPTYWFHCPTGA-BUXKBTBVSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 351.36, ALogP 2.83, HBA 5, HBD 1, PSA 63.06, QED 0.74
Compound (SMILES): C[C@@H]1NC(c2cccc(=O)[nH]2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: CBSPCOZAOKRXRY-YUNKPMOVSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 366.37, ALogP 2.73, HBA 4, HBD 2, PSA 70.14, QED 0.7
Compound (SMILES): NC(=S)N1N=C(c2ccccc2)CC1c1ccccc1
InChIKey: TUQJYIZPEFPZPA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 48310 nM (pChEMBL 4.320000171661377)
Descriptors: MW 281.38, ALogP 3.08, HBA 2, HBD 1, PSA 41.62, QED 0.86
Compound (SMILES): O=C(/C=C/c1c[nH]c2ccccc12)c1ccccc1
InChIKey: XVTDCPBGCCPEBA-ZHACJKMWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 247.3, ALogP 4.06, HBA 1, HBD 1, PSA 32.86, QED 0.55
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1c(F)c(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: QLJNDXPBUGOANL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 445.88, ALogP 5.07, HBA 4, HBD 1, PSA 66.06, QED 0.48
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)oc2c(F)c(F)ccc12)c1cccc(Cl)c1
InChIKey: ZLSRTLYUCOQXSC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 446.86, ALogP 5.34, HBA 5, HBD 0, PSA 63.41, QED 0.4
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cncc2c(F)c(F)ccc12)c1cccc(Cl)c1
InChIKey: RPRFXNFGCRVVSZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.88, ALogP 5.78, HBA 4, HBD 0, PSA 46.09, QED 0.41
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1c[n+]([O-])cc2c(F)c(F)ccc12)c1cccc(Cl)c1
InChIKey: IAZZGPMUNCIVOE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 445.88, ALogP 5.02, HBA 4, HBD 0, PSA 60.14, QED 0.33
Compound (SMILES): Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2
InChIKey: REJJVGPYBBJSFS-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 513.49, ALogP 5.1, HBA 4, HBD 1, PSA 75.17, QED 0.5
Compound (SMILES): Cc1[nH]n(-c2ccc(C#N)cc2)c(=O)c1C1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2
InChIKey: WQJOSKIUUNBYRH-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 520.51, ALogP 4.84, HBA 5, HBD 1, PSA 98.96, QED 0.53
Compound (SMILES): Cc1[nH]n(-c2ccc(C(C)C)cc2)c(=O)c1C1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2
InChIKey: UWWUSSGYXCFNCE-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 537.58, ALogP 6.09, HBA 4, HBD 1, PSA 75.17, QED 0.44
Compound (SMILES): COc1ccc(N/C(=N\C#N)NC(NC(=O)Cc2ccc(OC)c(OC)c2)C(C)(C)C)c(OC)n1
InChIKey: BRQNQXWNCOAPRB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 484.56, ALogP 2.69, HBA 8, HBD 3, PSA 139.12, QED 0.21
Compound (SMILES): COc1cccc(-c2cncnc2NCc2cccc(C)c2)c1
InChIKey: XNSSUOANLXBKER-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.38, ALogP 4.07, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2ccccc2C)c1
InChIKey: OJPIODKKYIWLDI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.38, ALogP 4.37, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): COc1ccc(CNc2ncncc2-c2ccccc2C)c(OC)c1
InChIKey: GAASFPWDJUNQGW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.41, ALogP 4.08, HBA 5, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2ccccc2CN(C)C)c1
InChIKey: MJUDQDHXCQONOA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.45, ALogP 4.13, HBA 4, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): COc1ccc(CNc2ncncc2-c2ccc(C(=O)N(C)C)cc2)c(OC)c1
InChIKey: BUGPDHRXVIQYQH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 392.46, ALogP 3.47, HBA 6, HBD 1, PSA 76.58, QED 0.66
Compound (SMILES): CCCNC(=O)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1
InChIKey: DCXBBYHYLUEEGK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 381.41, ALogP 3.95, HBA 6, HBD 4, PSA 99.17, QED 0.46
Compound (SMILES): CC(C)NC(=O)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1
InChIKey: YQJQJLXDRHRUTQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 381.41, ALogP 3.95, HBA 6, HBD 4, PSA 99.17, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1
InChIKey: ZPAYPTTVUDBXSU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 415.43, ALogP 5.06, HBA 6, HBD 4, PSA 99.17, QED 0.33
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1
InChIKey: VQZIATWRZBVRPR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 445.45, ALogP 5.07, HBA 7, HBD 4, PSA 108.4, QED 0.29
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(C(=S)N4CCCCC4)s3)c3ccc(=[N+](C)C)cc-3[se]c2c1.F[P-](F)(F)(F)(F)F
InChIKey: VPXVXPPISIVAAN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of verapamil-stimulated ATPase activity of human histidine10-tagged MDR1 expressed in BHK cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 539.65
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(C(=S)N4CCCCC4)s3)c3ccc(=[N+](C)C)cc-3[te]c2c1.F[P-](F)(F)(F)(F)F
InChIKey: IOCJYOXGIMRLID-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of verapamil-stimulated ATPase activity of human histidine10-tagged MDR1 expressed in BHK cells
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 588.29
Compound (SMILES): C[N+](C)=c1ccc2c(-c3ccc(C(=S)N4CCCCC4)s3)c3cc4c5c(c3sc-2c1)CCCN5CCC4.F[P-](F)(F)(F)(F)F
InChIKey: CZYFVOCRWZBMIO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of verapamil-stimulated ATPase activity of human histidine10-tagged MDR1 expressed in BHK cells
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 544.84, ALogP 6.63, HBA 4, HBD 0, PSA 9.49, QED 0.16
Compound (SMILES): C[N+](C)=c1ccc2c(-c3ccc(C(=S)N4CCCCC4)s3)c3cc4c5c(c3[se]c-2c1)CCCN5CCC4.F[P-](F)(F)(F)(F)F
InChIKey: CKGDIGTWEFOYNC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK2 cells assessed as enhancement of Calcein-AM uptake treated 30 mins before Calcein-AM challenge measured after 20 mins
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 591.73
Compound (SMILES): C[N+](C)=c1ccc2c(-c3ccc(C(=S)N4CCCCC4)s3)c3cc4c5c(c3[te]c-2c1)CCCN5CCC4.F[P-](F)(F)(F)(F)F
InChIKey: AEJHCSRJKTXHEK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK2 cells assessed as enhancement of Calcein-AM uptake treated 30 mins before Calcein-AM challenge measured after 20 mins
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 640.37
Compound (SMILES): C[N+](C)=c1ccc2c(-c3ccc(C(=S)N4CCOCC4)s3)c3cc4c5c(c3sc-2c1)CCCN5CCC4.F[P-](F)(F)(F)(F)F
InChIKey: QEZFAPAVLYOTLD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK2 cells assessed as enhancement of Calcein-AM uptake treated 30 mins before Calcein-AM challenge measured after 20 mins
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 546.81, ALogP 5.47, HBA 5, HBD 0, PSA 18.72, QED 0.19
Compound (SMILES): C[N+](C)=c1ccc2c(-c3ccc(C(=S)N4CCOCC4)s3)c3cc4c5c(c3[se]c-2c1)CCCN5CCC4.F[P-](F)(F)(F)(F)F
InChIKey: NEGYIBYUVJZDAO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK2 cells assessed as enhancement of Calcein-AM uptake treated 30 mins before Calcein-AM challenge measured after 20 mins
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 593.7
Compound (SMILES): COC1=C2C[C@@H](C)C[C@H](OC)[C@H](OC)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: CNRHKAUBQSMJQZ-WTHQLRERSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 574.67, ALogP 3.06, HBA 9, HBD 2, PSA 152.48, QED 0.37
Compound (SMILES): O=c1[nH]c(=S)[nH]c(-c2ccccc2F)c1Cc1c(O)ccc2ccccc12
InChIKey: SMYWEQGDRLSZQL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.43, ALogP 4.69, HBA 3, HBD 3, PSA 68.88, QED 0.45
Compound (SMILES): O=c1[nH]c(=S)[nH]c(-c2cccc(F)c2)c1Cc1c(O)ccc2ccccc12
InChIKey: MVYHGFTZIAAQEE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 378.43, ALogP 4.69, HBA 3, HBD 3, PSA 68.88, QED 0.45
Compound (SMILES): Cn1c(-c2ccccc2)c(Cc2c(O)ccc3ccccc23)c(=O)[nH]c1=S
InChIKey: BJYURHATIUNIIT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 374.47, ALogP 4.56, HBA 4, HBD 2, PSA 58.02, QED 0.52
Compound (SMILES): C[C@@H]1NC(c2cnsn2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: AGUSBSWEUMEPIM-BTDLBPIBSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 357.39, ALogP 2.89, HBA 6, HBD 1, PSA 63.06, QED 0.73
Compound (SMILES): C[C@@H]1NC(c2nccs2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: IFOMXEHIJYZJDJ-VOJFVSQTSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 356.4, ALogP 3.5, HBA 5, HBD 1, PSA 50.17, QED 0.73
Compound (SMILES): N#Cc1cccc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)CN2)c1
InChIKey: BBDAERKIAOKZLY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 359.38, ALogP 4.13, HBA 3, HBD 1, PSA 48.18, QED 0.76
Compound (SMILES): CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)=C(O)C1
InChIKey: CCJIUBMPDVWYLU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase deficient human LM cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 366.46, ALogP 5.01, HBA 4, HBD 1, PSA 63.6, QED 0.76
Compound (SMILES): O=C1OC2(CCN(C(=O)Nc3cnc(-c4ccccc4)cn3)CC2)c2ccccc21
InChIKey: MKVJQAZEXGSAIT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 400.44, ALogP 3.84, HBA 5, HBD 1, PSA 84.42, QED 0.66
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2C(N)=S)cc1
InChIKey: ZUKKWZVDWNDOIO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 32810 nM (pChEMBL 4.480000019073486)
Descriptors: MW 295.41, ALogP 3.39, HBA 2, HBD 1, PSA 41.62, QED 0.86
Compound (SMILES): Nc1nc2sc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: SPLMCWYQFZQLIA-AWEZNQCLSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Inhibition of mouse recombinant GARFTase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 444.47, ALogP 1.4, HBA 7, HBD 5, PSA 175.47, QED 0.33
Compound (SMILES): Nc1nc2sc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: JPNVUHMAMNATQU-HNNXBMFYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Inhibition of mouse recombinant GARFTase
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 458.5, ALogP 1.79, HBA 7, HBD 5, PSA 175.47, QED 0.31
Compound (SMILES): Nc1nc2sc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: KVBZUTNKUVNMNN-INIZCTEOSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Inhibition of human RFC expressed in Chinese Hamster MTXRII-OuaR2-4 R2 cells assessed as reduction in cell proliferation after 96 hrs by CellTiter-blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 472.52, ALogP 2.18, HBA 7, HBD 5, PSA 175.47, QED 0.26
Compound (SMILES): COc1cc(Br)c(S(=O)(=O)Nc2ccc(C(F)(F)F)c(O[C@@H]3CCN(C)C3)c2)cc1OC
InChIKey: BPOWQJYAMDEAFF-CYBMUJFWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity to urotensin-2 receptor
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 539.37, ALogP 4.37, HBA 6, HBD 1, PSA 77.1, QED 0.56
Compound (SMILES): CCCCc1nc2cccc(CCCl)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: YQGSSVOWBQTQJY-UHFFFAOYSA-N
Target: Complement component 3a receptor 1, isoform CRA_a (SINGLE PROTEIN), Homo sapiens
UniProt: A8K2H7
Assay: Agonist activity at human C3AR1 expressed in RLB cells by FLIPR assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 446.98, ALogP 6.57, HBA 3, HBD 1, PSA 55.12, QED 0.3
Compound (SMILES): CCCCc1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2cccc(SC)c2c1=O
InChIKey: LINAZBMTVNPHFX-UHFFFAOYSA-N
Target: Complement component 3a receptor 1, isoform CRA_a (SINGLE PROTEIN), Homo sapiens
UniProt: A8K2H7
Assay: Agonist activity at human C3AR1 expressed in RLB cells by FLIPR assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 457.6, ALogP 6.48, HBA 4, HBD 1, PSA 59.3, QED 0.31
Compound (SMILES): CCCc1nc(Br)c(S(C)(=O)=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BLKOPOUGHBDPCW-UHFFFAOYSA-N
Target: Complement component 3a receptor 1, isoform CRA_a (SINGLE PROTEIN), Homo sapiens
UniProt: A8K2H7
Assay: Agonist activity at human C3AR1 expressed in RLB cells by FLIPR assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 501.41, ALogP 3.9, HBA 7, HBD 1, PSA 106.42, QED 0.41
Compound (SMILES): CCC(=O)NC[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)N/C(C)=C\C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: TYEFSRMOUXWTDN-DYQICHDWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPARalpha receptor
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 619.68, ALogP 7.1, HBA 6, HBD 2, PSA 93.46, QED 0.12
Compound (SMILES): CCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O
InChIKey: AOKLHUSYOXAEGU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha receptor
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 365.89, ALogP 4.84, HBA 5, HBD 2, PSA 75.11, QED 0.42
Compound (SMILES): CC(C)=C1CC(CO)(COC(=O)COc2ccc(C#Cc3ccc(C)cc3)cc2)OC1=O
InChIKey: LUDKZCXHZJRUAZ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu form human PKCalpha in presence of phosphatidylserine
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 434.49, ALogP 3.33, HBA 6, HBD 1, PSA 82.06, QED 0.43
Compound (SMILES): CC(C)=C1CC(CO)(COC(=O)CCOc2ccc(C#Cc3ccc(C)cc3)cc2)OC1=O
InChIKey: LRHWSAFUUBKSML-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu form human PKCalpha in presence of phosphatidylserine
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 448.52, ALogP 3.72, HBA 6, HBD 1, PSA 82.06, QED 0.4
Compound (SMILES): Cc1ccc(-n2[nH]c(C)c(C3(C(F)(F)F)C(=O)N(c4ccccc4)C4=C3C(=O)CC(C)(C)C4)c2=O)cc1
InChIKey: CNOFNQCCSDASTB-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 509.53, ALogP 5.27, HBA 4, HBD 1, PSA 75.17, QED 0.52
Compound (SMILES): Cc1[nH]n(-c2ccc(OC(F)(F)F)cc2)c(=O)c1C1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2
InChIKey: XLEVMSDNWOWFNX-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 579.5, ALogP 5.86, HBA 5, HBD 1, PSA 84.4, QED 0.39
Compound (SMILES): Cc1[nH]n(-c2ccc(Oc3ccccc3)cc2)c(=O)c1C1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2
InChIKey: OAWGHDMXHHNCLN-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 587.6, ALogP 6.76, HBA 5, HBD 1, PSA 84.4, QED 0.28
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cc(C)ccc2C)C(C)(C)C)cc1OC
InChIKey: URSAYMJMYVDCBC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 451.57, ALogP 3.89, HBA 5, HBD 3, PSA 107.77, QED 0.26
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2ccccc2Cl)C(C)(C)C)cc1OC
InChIKey: XIENIGYJRXKDDQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 457.96, ALogP 3.93, HBA 5, HBD 3, PSA 107.77, QED 0.25
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cc(Cl)ccc2F)C(C)(C)C)cc1OC
InChIKey: OEYSVHWSNHCUBZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.95, ALogP 4.07, HBA 5, HBD 3, PSA 107.77, QED 0.24
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cc(F)ccc2F)C(C)(C)C)cc1OC
InChIKey: BCSAKVJLCNBSPQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.5, ALogP 3.55, HBA 5, HBD 3, PSA 107.77, QED 0.25
Compound (SMILES): COc1cccc(-c2cncnc2NCc2ccc(OC)cc2OC)c1
InChIKey: UZGCYUZSEIMXRE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.41, ALogP 3.78, HBA 6, HBD 1, PSA 65.5, QED 0.7
Compound (SMILES): COc1cccc(-c2cncnc2NCc2ccccc2OC)c1
InChIKey: BHYZIPMUNVXSEO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.38, ALogP 3.77, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1ccccc1CN(C)C
InChIKey: GSHLEEBTZACNQS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.45, ALogP 3.83, HBA 5, HBD 1, PSA 50.28, QED 0.7
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cncnc2NCc2ccccc2)c1
InChIKey: ZLQYZARNDOBIQY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.44, ALogP 3.13, HBA 5, HBD 2, PSA 83.98, QED 0.71
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2ccc(C(=O)N(C)C)cc2)c1
InChIKey: QMZLJBCIMSMRLV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.43, ALogP 3.77, HBA 4, HBD 1, PSA 58.12, QED 0.76
Compound (SMILES): COc1cccc(NC(=O)c2ccc(Nc3nc(Nc4ccc(O)cc4)ncc3F)cc2)c1
InChIKey: SSSKNNZAGALUAS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 445.45, ALogP 5.07, HBA 7, HBD 4, PSA 108.4, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Nc3nc(Nc4ccc(O)cc4)ncc3F)cc2)cc1
InChIKey: VLEHOZCAQJNQPI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 445.45, ALogP 5.07, HBA 7, HBD 4, PSA 108.4, QED 0.29
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1
InChIKey: HVGRPEROSWDLRR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 429.46, ALogP 5.37, HBA 6, HBD 4, PSA 99.17, QED 0.31
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(Nc3nc(Nc4ccc(O)cc4)ncc3F)cc2)c1
InChIKey: NMKTWNDCAXQSHD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 429.46, ALogP 5.37, HBA 6, HBD 4, PSA 99.17, QED 0.31
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(C(N)=O)s3)c3ccc(=[N+](C)C)cc-3sc2c1.F[P-](F)(F)(F)(F)F
InChIKey: PMSRSYWOCDBLMO-UHFFFAOYSA-O
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibition of verapamil-stimulated ATPase activity of mouse cysteine-less MDR3
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 408.57, ALogP 3.93, HBA 4, HBD 1, PSA 49.34, QED 0.41
Compound (SMILES): CO[C@H]1[C@@H](OC)C[C@H](C)CC2=C(N)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@@H]1C)C2=O
InChIKey: SNRSEQDGBBEYFO-GCGPMOFOSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 559.66, ALogP 2.37, HBA 9, HBD 3, PSA 169.27, QED 0.35
Compound (SMILES): C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](OC)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: FZYPYKVPZCNBNA-ACAIOMCXSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 599.73, ALogP 3.19, HBA 9, HBD 3, PSA 155.28, QED 0.3
Compound (SMILES): CO[C@H]1[C@@H](OC)C[C@H](C)CC2=C(NCCF)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@@H]1C)C2=O
InChIKey: JEBAMZJFMPXTBT-MLGGNLJVSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 605.7, ALogP 2.98, HBA 9, HBD 3, PSA 155.28, QED 0.29
Compound (SMILES): CO[C@H]1[C@@H](OC)C[C@H](C)CC2=C(N3CCC3)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@@H]1C)C2=O
InChIKey: DSNWRNSIONQZHM-FXJDRAAHSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 599.73, ALogP 3.12, HBA 9, HBD 2, PSA 146.49, QED 0.36
Compound (SMILES): C=CCO[C@H]1[C@@H](OC)C[C@H](C)CC2=C(N3CCC3)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@@H]1C)C2=O
InChIKey: PIQUWNCWQZUWJG-RCEFKWTHSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 625.76, ALogP 3.68, HBA 9, HBD 2, PSA 146.49, QED 0.32
Compound (SMILES): CO[C@H]1[C@@H](OC)C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@@H]1C)C2=O
InChIKey: XASSVJXRYGMCHN-BAVALTNYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 630.78, ALogP 2.57, HBA 10, HBD 3, PSA 158.52, QED 0.27
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN3CCC3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: IJQOITHAKIHQLV-FYHQOXCHSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 628.77, ALogP 2.06, HBA 10, HBD 4, PSA 169.52, QED 0.24
Compound (SMILES): CO[C@H]1[C@@H](OC)C[C@H](C)CC2=C(NCCN3CCC3)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@@H]1C)C2=O
InChIKey: FKKIKIJKWKOYSM-UWFRDFHYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 642.79, ALogP 2.71, HBA 10, HBD 3, PSA 158.52, QED 0.27
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN3CCCC3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: MNMYYWFEPBLDKF-JEVRCCDFSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 642.79, ALogP 2.45, HBA 10, HBD 4, PSA 169.52, QED 0.24
Compound (SMILES): CO[C@H]1[C@@H](OC)C[C@H](C)CC2=C(NCCN3CCCC3)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@@H]1C)C2=O
InChIKey: IOCMMMVAUBOPPV-JAONMSCJSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 656.82, ALogP 3.1, HBA 10, HBD 3, PSA 158.52, QED 0.26
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCc3c[nH]cn3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: AEWJRWFLLVLTSO-RFAFRZNKSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 639.75, ALogP 2.32, HBA 10, HBD 5, PSA 194.96, QED 0.22
Compound (SMILES): CO[C@H]1[C@@H](OC)C[C@H](C)CC2=C(NCCc3c[nH]cn3)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@@H]1C)C2=O
InChIKey: AXOFVUBLQRGPRX-VOBAIAAXSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 653.78, ALogP 2.97, HBA 10, HBD 4, PSA 183.96, QED 0.24
Compound (SMILES): CNCCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](OC(=O)CN)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: JZEWKZKPUSQUNF-CECBHKFCSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 659.78, ALogP 1.08, HBA 12, HBD 5, PSA 210.4, QED 0.1
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCF)=C(C[C@@H](C)C[C@H](OC)[C@H](OC(=O)CN)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: OCJILFPFQJITKW-WDSHZBMHSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 648.73, ALogP 1.83, HBA 11, HBD 4, PSA 198.37, QED 0.17
Compound (SMILES): C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](OC(=O)CN)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: ZFBCWWKALCIUTI-OCJCMWQISA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 642.75, ALogP 2.05, HBA 11, HBD 4, PSA 198.37, QED 0.17
Compound (SMILES): COC1=C2C[C@@H](C)C[C@H](OC)[C@H](OC(=O)CN)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: CUQBFWKYVZNGLI-LKSPCPJJSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 617.7, ALogP 1.92, HBA 11, HBD 3, PSA 195.57, QED 0.22
Compound (SMILES): C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](OC(=O)CCN)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: SLTUTDJHGVPYPA-VHGQFAHKSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 656.78, ALogP 2.44, HBA 11, HBD 4, PSA 198.37, QED 0.16
Compound (SMILES): COC1=C2C[C@@H](C)C[C@H](OC)[C@H](OC(=O)CCN)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: DOAYWUMKTJCJKS-YLVJMOMRSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 631.72, ALogP 2.31, HBA 11, HBD 3, PSA 195.57, QED 0.21
Compound (SMILES): COC1=C2C[C@@H](C)C[C@H](OC)[C@H](OC(=O)CCCN)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: FFWYAQWELUSEKA-JALNXESSSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 645.75, ALogP 2.7, HBA 11, HBD 3, PSA 195.57, QED 0.2
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](N)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: FLARTHNNKDACMT-FJSLVWGOSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 615.77, ALogP 1.88, HBA 10, HBD 4, PSA 175.31, QED 0.24
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCCF)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: ZJWNUCATNSNXAC-MMZLNOGSSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 661.82, ALogP 2.48, HBA 10, HBD 4, PSA 161.32, QED 0.2
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCC(F)F)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: VSTRGANTIHHZQP-QIOGQYACSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 679.81, ALogP 2.78, HBA 10, HBD 4, PSA 161.32, QED 0.2
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCC(F)(F)F)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: JMGSZEXIVUMSFX-IJBYWTDCSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 697.8, ALogP 3.07, HBA 10, HBD 4, PSA 161.32, QED 0.21
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCCC(F)(F)F)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: PFHXDIKPAURGOY-MMZLNOGSSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 711.82, ALogP 3.46, HBA 10, HBD 4, PSA 161.32, QED 0.2
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCCN(C)C)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: QZMMCMVHGLOERF-BLIXHKEPSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 686.89, ALogP 2.07, HBA 11, HBD 4, PSA 164.56, QED 0.19
Compound (SMILES): C=CCNC1=C2C[C@@H](C)C[C@H](OC)/C(=N/O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: IVFLPHZXVYBNAV-IOYLMVANSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 598.7, ALogP 3.01, HBA 10, HBD 4, PSA 178.64, QED 0.15
Compound (SMILES): CO[C@H]1C[C@H](C)CC2=C(N3CCC3)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)/C1=N\O)C2=O
InChIKey: CTLKMQDBMKOTAF-UEWHUCHOSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 598.7, ALogP 2.94, HBA 10, HBD 3, PSA 169.85, QED 0.19
Compound (SMILES): CO[C@H]1C[C@H](C)CC2=C(NCCF)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)C1=O)C2=O
InChIKey: AWGONFGPCUIMKB-CIBOXTSBSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 589.66, ALogP 2.53, HBA 9, HBD 3, PSA 163.12, QED 0.31
Compound (SMILES): CO[C@H]1C[C@H](C)CC2=C(NCCF)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)/C1=N\O)C2=O
InChIKey: DKUGLUIKFWVLNT-JZAKAPSZSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 604.68, ALogP 2.79, HBA 10, HBD 4, PSA 178.64, QED 0.15
Compound (SMILES): CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)C1=O)C2=O
InChIKey: IYLNPLQZBSNTJC-IYJPRLTHSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 614.74, ALogP 2.12, HBA 10, HBD 3, PSA 166.36, QED 0.29
Compound (SMILES): CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)/C1=N\O)C2=O
InChIKey: MUVXBYWZCHCHAS-LDZDEGAKSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 629.75, ALogP 2.38, HBA 11, HBD 4, PSA 181.88, QED 0.14
Compound (SMILES): CO/N=C1/[C@@H](OC)C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@@H]1C)C2=O
InChIKey: LLOSTMAXCIDAGO-IRMNAWAZSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 643.78, ALogP 2.55, HBA 11, HBD 3, PSA 170.88, QED 0.2
Compound (SMILES): C=CCO/N=C1/[C@@H](OC)C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@@H]1C)C2=O
InChIKey: SNESYZVYQIKSCU-UXDPHYSRSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 669.82, ALogP 3.11, HBA 11, HBD 3, PSA 170.88, QED 0.14
Compound (SMILES): CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)/C1=N\OCc1ccccc1)C2=O
InChIKey: ULAPYRJCJCDONV-DNYAXLHXSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 719.88, ALogP 4.13, HBA 11, HBD 3, PSA 170.88, QED 0.18
Compound (SMILES): CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)/C1=N\OCCN(C)C)C2=O
InChIKey: LZDYKDTUQSXINS-VSXMJLFMSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 700.88, ALogP 2.49, HBA 12, HBD 3, PSA 174.12, QED 0.13
Compound (SMILES): CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)/C1=N\OCC(=O)O)C2=O
InChIKey: DNQYUDSCCLRSJM-VYYJDCGHSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 687.79, ALogP 2.01, HBA 12, HBD 4, PSA 208.18, QED 0.15
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](OC(=O)NN)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: ZSWMSTMAPCOTDY-KQDWAINSSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 674.8, ALogP 1.52, HBA 12, HBD 5, PSA 213.64, QED 0.08