lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(CNC(=O)c2nc3cccc(OCCOCc4ccccc4)c3c(=O)[nH]2)c1
InChIKey: FBKDKFXWDZSDMI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 459.5, ALogP 3.46, HBA 6, HBD 2, PSA 102.54, QED 0.35
Compound (SMILES): COc1cccc(CNC(=O)c2nc3cccc(NCCc4ccccc4)c3c(=O)[nH]2)c1
InChIKey: NJWYBMXICXPPLV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 428.49, ALogP 3.52, HBA 5, HBD 3, PSA 96.11, QED 0.4
Compound (SMILES): COc1cccc(CNC(=O)c2nc3cccc(SCCc4ccccc4)c3c(=O)[nH]2)c1
InChIKey: PBTKROVWJJJATH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 445.54, ALogP 4.2, HBA 5, HBD 2, PSA 84.08, QED 0.4
Compound (SMILES): COc1cccc(CNC(=O)c2nc3cccc(CCCc4ccccc4)c3c(=O)[nH]2)c1
InChIKey: VCRANPASSVNQBE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 427.5, ALogP 4.04, HBA 4, HBD 2, PSA 84.08, QED 0.44
Compound (SMILES): COc1cccc(CNC(=O)c2nc3cccc(COCc4ccccc4)c3c(=O)[nH]2)c1
InChIKey: BNUUXQJKDZTLFF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 429.48, ALogP 3.58, HBA 5, HBD 2, PSA 93.31, QED 0.45
Compound (SMILES): COc1cccc(CNC(=O)c2nc3cccc(CN(C)Cc4ccccc4)c3c(=O)[nH]2)c1
InChIKey: WCUPVTFYSGYEFZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 442.52, ALogP 3.49, HBA 5, HBD 2, PSA 87.32, QED 0.44
Compound (SMILES): COc1cccc(CNC(=O)c2nc3cccc(CC(=O)Nc4ccccc4)c3c(=O)[nH]2)c1
InChIKey: LJGHHXMHTIGZMH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 442.48, ALogP 3.04, HBA 5, HBD 3, PSA 113.18, QED 0.41
Compound (SMILES): COc1cccc(CNC(=O)c2nc3cccc(OCCC4CCCCC4)c3c(=O)[nH]2)c1
InChIKey: RPWSTFIWKPQTIS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 435.52, ALogP 4.21, HBA 5, HBD 2, PSA 93.31, QED 0.55
Compound (SMILES): COc1cccc(CNC(=O)c2nc3cccc(OCCN4CCCCC4)c3c(=O)[nH]2)c1
InChIKey: XNWXYCUHZMPTIU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 436.51, ALogP 2.73, HBA 6, HBD 2, PSA 96.55, QED 0.56
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccccc4)c3c(=O)[nH]2)c1
InChIKey: HQQQPSZLDUGCQW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 447.47, ALogP 3.62, HBA 5, HBD 2, PSA 93.31, QED 0.43
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(F)cc4)c3c(=O)[nH]2)c1
InChIKey: CGTQGAKXKXGOMB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 465.46, ALogP 3.76, HBA 5, HBD 2, PSA 93.31, QED 0.41
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(N)cc4)c3c(=O)[nH]2)c1
InChIKey: SUSHWPWUZSOLNV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 462.48, ALogP 3.2, HBA 6, HBD 3, PSA 119.33, QED 0.35
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: YNHGVYGMFAREOF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE using Cy3-PLAQAV(Cy5Q-L-2,3-diaminopropionic acid)-RSSSRNH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.48, ALogP 3.32, HBA 6, HBD 3, PSA 130.61, QED 0.33
Compound (SMILES): CC(=O)Nc1ccccc1Sc1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: LAFNJWWMXIXPJF-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 322.77, ALogP 4.36, HBA 4, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): Nc1ccccc1Sc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIKey: KXNDCIOCDDHPFD-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 315.18, ALogP 4.64, HBA 4, HBD 1, PSA 69.16, QED 0.51
Compound (SMILES): Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1Cl
InChIKey: UTCLJUIDJMXNTG-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 280.74, ALogP 3.98, HBA 4, HBD 1, PSA 69.16, QED 0.52
Compound (SMILES): Nc1ccc(Sc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIKey: UWAMIZFSOCHSQL-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 314.29, ALogP 4.35, HBA 4, HBD 1, PSA 69.16, QED 0.52
Compound (SMILES): Nc1ccc(Sc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: ZAERKCQIFUJYIJ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.74, ALogP 3.98, HBA 4, HBD 1, PSA 69.16, QED 0.52
Compound (SMILES): Nc1ccc(Sc2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIKey: AOYCJGHOUIGGHO-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 280.74, ALogP 3.98, HBA 4, HBD 1, PSA 69.16, QED 0.52
Compound (SMILES): Nc1ccc(Sc2ccc([N+](=O)[O-])c(Cl)c2)cc1
InChIKey: AARSJNGVCQWNOS-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 280.74, ALogP 3.98, HBA 4, HBD 1, PSA 69.16, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)cc1Sc1ccccc1Br
InChIKey: GOTDDBOSUNDDOL-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 344.62, ALogP 5.16, HBA 3, HBD 0, PSA 43.14, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2ccccc2Br)c(Cl)c1
InChIKey: WOPCXPYDGOPVBM-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 344.62, ALogP 5.16, HBA 3, HBD 0, PSA 43.14, QED 0.57
Compound (SMILES): Nc1ccccc1Sc1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: IGGWQHHUOCJXFU-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 280.74, ALogP 3.98, HBA 4, HBD 1, PSA 69.16, QED 0.52
Compound (SMILES): Nc1ccccc1Sc1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: RIQHSWGSXDCMIG-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 280.74, ALogP 3.98, HBA 4, HBD 1, PSA 69.16, QED 0.52
Compound (SMILES): Nc1cccc(Sc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIKey: WTOKGNGZVMEDKF-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 280.74, ALogP 3.98, HBA 4, HBD 1, PSA 69.16, QED 0.52
Compound (SMILES): Nc1cccc(Sc2ccc([N+](=O)[O-])cc2Cl)c1
InChIKey: GOXKMBAISGUMKE-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 280.74, ALogP 3.98, HBA 4, HBD 1, PSA 69.16, QED 0.52
Compound (SMILES): Nc1ccc(Sc2ccc(F)cc2[N+](=O)[O-])cc1
InChIKey: NVQZYJSNJWKHFY-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 264.28, ALogP 3.47, HBA 4, HBD 1, PSA 69.16, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cc(Cl)c(Cl)cc1Sc1ccccc1Br
InChIKey: LFFLAVFDDAUBLH-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 379.06, ALogP 5.82, HBA 3, HBD 0, PSA 43.14, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1Sc1ccccc1Br
InChIKey: UFVJFFJOHXFYJP-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 344.62, ALogP 5.16, HBA 3, HBD 0, PSA 43.14, QED 0.57
Compound (SMILES): COc1ccc(C/N=C2\N[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: BUJSHVIRKFEOPO-MROQNXINSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside substrate measured over 240 mins at 10 mins intervals by UV/Vis spectroscopy
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 296.32, ALogP -1.36, HBA 6, HBD 5, PSA 114.54, QED 0.47
Compound (SMILES): OC[C@H]1N/C(=N\Cc2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: CBPPUIKZPUOBHJ-NOOOWODRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus oryzae
UniProt: Q2U7N3
Assay: Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl beta-Dgalactopyranoside as substrate by spectrophotometry
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 334.29, ALogP -0.35, HBA 5, HBD 5, PSA 105.31, QED 0.52
Compound (SMILES): OC[C@H]1N/C(=N\Cc2ccc(F)cc2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: VUYADKKPDCVOMC-NOOOWODRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside substrate measured over 240 mins at 10 mins intervals by UV/Vis spectroscopy
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 284.29, ALogP -1.23, HBA 5, HBD 5, PSA 105.31, QED 0.48
Compound (SMILES): Cc1cc(=O)oc2cc(NCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)ccc12
InChIKey: WKHXJGFUGJRENZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK-1 (unknown origin) after 120 mins by mobility shift assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 443.44, ALogP 2.05, HBA 9, HBD 1, PSA 138.58, QED 0.26
Compound (SMILES): O=C(COc1ccc2ccc(=O)oc2c1)OCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: DKKMORQZKUZHOL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK-1 (unknown origin) after 120 mins by mobility shift assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 488.43, ALogP 1.25, HBA 11, HBD 0, PSA 162.08, QED 0.14
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)OCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)ccc12
InChIKey: KRCNKTJQKVMUGV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK-1 (unknown origin) after 120 mins by mobility shift assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 502.46, ALogP 1.56, HBA 11, HBD 0, PSA 162.08, QED 0.14
Compound (SMILES): CCc1cc(=O)c2ccc(Oc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2o1
InChIKey: VEIVDLLLORMWHG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK-1 (unknown origin) after 120 mins by mobility shift assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 414.4, ALogP 2.6, HBA 8, HBD 0, PSA 126.55, QED 0.46
Compound (SMILES): C#CCOC(=O)c1ccc(O)c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: XQVBMJHDFWYMTL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HCT116 cells incubated for 12 hrs under hypoxic conditions by Western blotting and HRE-luciferase reporter assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 459.54, ALogP 4.67, HBA 5, HBD 2, PSA 84.86, QED 0.36
Compound (SMILES): C#CCOC(=O)c1ccc(O)c(NC(=O)COc2ccccc2)c1
InChIKey: FQUJUCMFSVMNTO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HCT116 cells incubated for 12 hrs under hypoxic conditions by Western blotting and HRE-luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.32, ALogP 2.2, HBA 5, HBD 2, PSA 84.86, QED 0.48
Compound (SMILES): C#CCOc1ccc(C(=O)c2cccc(NC(=O)COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2)cc1
InChIKey: LNRSPIMWWUBMDF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HCT116 cells incubated for 12 hrs under hypoxic conditions by Western blotting and HRE-luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.64, ALogP 6.41, HBA 4, HBD 1, PSA 64.63, QED 0.26
Compound (SMILES): C#CCOc1ccc(C(=O)c2cccc(NC(=O)/C=C/Oc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2)cc1
InChIKey: WBBJFJPWRHKQOD-JQIJEIRASA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HCT116 cells incubated for 12 hrs under hypoxic conditions by Western blotting and HRE-luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.65, ALogP 6.93, HBA 4, HBD 1, PSA 64.63, QED 0.14
Compound (SMILES): C#CCOC(=O)c1ccc(O)c(NC(=O)COc2ccc(C34CC5CC(CC(C(=O)OCc6ccc(C7(C(F)(F)F)N=N7)cc6)(C5)C3)C4)cc2)c1
InChIKey: SGLAFTPYZYIWFY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HCT116 cells incubated for 12 hrs under hypoxic conditions by Western blotting and HRE-luciferase reporter assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 701.7, ALogP 6.96, HBA 9, HBD 2, PSA 135.88, QED 0.13
Compound (SMILES): C#CCOc1ccc(C23CC4CC(CC(C(=O)OCc5ccc(C6(C(F)(F)F)N=N6)cc5)(C4)C2)C3)cc1
InChIKey: VJBCOABIVIOHFJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HCT116 cells incubated for 12 hrs under hypoxic conditions by Western blotting and HRE-luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 508.54, ALogP 6.46, HBA 5, HBD 0, PSA 60.25, QED 0.32
Compound (SMILES): C#CCOC(=O)c1ccc(O)c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2C2(C(F)(F)F)N=N2)c1
InChIKey: SZNITYDUDLYKRD-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HCT116 cells incubated for 12 hrs under hypoxic conditions by Western blotting and HRE-luciferase reporter assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 567.56, ALogP 5.85, HBA 7, HBD 2, PSA 109.58, QED 0.24
Compound (SMILES): C#CCOC(=O)c1ccc(O)c(NC(=O)COc2ccccc2C2(C(F)(F)F)N=N2)c1
InChIKey: NZYSOVOOHVAMML-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HCT116 cells incubated for 12 hrs under hypoxic conditions by Western blotting and HRE-luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.34, ALogP 3.38, HBA 7, HBD 2, PSA 109.58, QED 0.4
Compound (SMILES): Nc1nc2[nH]c(SCC(=O)c3ccc(-c4ccccc4)cc3)nc2c(=O)[nH]1
InChIKey: JPQMPGXXKRYOGX-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 377.43, ALogP 2.87, HBA 6, HBD 3, PSA 117.52, QED 0.36
Compound (SMILES): COc1ccc(CCSc2nc3c(=O)[nH]c(N)nc3[nH]2)cc1
InChIKey: ISZMICRPVFDXDP-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 317.37, ALogP 1.57, HBA 6, HBD 3, PSA 109.68, QED 0.62
Compound (SMILES): CC(=O)CSc1nc2c(=O)[nH]c(N)nc2[nH]1
InChIKey: CPDNFQMNPGNUMF-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 239.26, ALogP -0.09, HBA 6, HBD 3, PSA 117.52, QED 0.64
Compound (SMILES): Nc1nc2[nH]c(SCc3ccccc3)nc2c(=O)[nH]1
InChIKey: RHAPVHANDLLSAI-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 1790 nM (pChEMBL 5.75)
Descriptors: MW 273.32, ALogP 1.52, HBA 5, HBD 3, PSA 100.45, QED 0.63
Compound (SMILES): Nc1nc2[nH]c(SCc3ccccc3F)nc2c(=O)[nH]1
InChIKey: DBXBVKPIQPXRBY-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Inhibition of Staphylococcus aureus HPPK after 20 mins by luciferase reporter gene assay
Measurement: IC50 = 24880 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.31, ALogP 1.66, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): Nc1nc2[nH]c(SCc3ccccc3C(F)(F)F)nc2c(=O)[nH]1
InChIKey: USLXLGBNYPWUAW-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 341.32, ALogP 2.54, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)NCCOc1ccc(S(N)(=O)=O)cc1
InChIKey: YZORVHQTGOBYRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 by stopped flow CO2 hydrase assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 316.38, ALogP 1.24, HBA 5, HBD 2, PSA 107.72, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)NCCCOc1ccc(S(N)(=O)=O)cc1
InChIKey: IKUSUCOSTUIEBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 by stopped flow CO2 hydrase assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 330.41, ALogP 1.63, HBA 5, HBD 2, PSA 107.72, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)NCCCCOc1ccc(S(N)(=O)=O)cc1
InChIKey: ULDQAZFJSXNRJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 by stopped flow CO2 hydrase assay
Measurement: Ki = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 344.43, ALogP 2.02, HBA 5, HBD 2, PSA 107.72, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCOc1ccc(S(N)(=O)=O)cc1
InChIKey: XYFXZMDXSWPTDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 by stopped flow CO2 hydrase assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 358.46, ALogP 2.41, HBA 5, HBD 2, PSA 107.72, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCOc1ccc(S(N)(=O)=O)cc1
InChIKey: BRGLSNPXZWXVDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 by stopped flow CO2 hydrase assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 372.49, ALogP 2.8, HBA 5, HBD 2, PSA 107.72, QED 0.65
Compound (SMILES): NCCOc1ccc(S(N)(=O)=O)cc1.O=C(O)C(F)(F)F
InChIKey: XXALYERTSXEAKY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 by stopped flow CO2 hydrase assay
Measurement: Ki = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 216.26, ALogP -0.33, HBA 4, HBD 2, PSA 95.41, QED 0.72
Compound (SMILES): NCCCOc1ccc(S(N)(=O)=O)cc1.O=C(O)C(F)(F)F
InChIKey: CPTHBKOGGUIFMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 by stopped flow CO2 hydrase assay
Measurement: Ki = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 230.29, ALogP 0.06, HBA 4, HBD 2, PSA 95.41, QED 0.7
Compound (SMILES): NCCCCOc1ccc(S(N)(=O)=O)cc1.O=C(O)C(F)(F)F
InChIKey: SILMZNASKNUVMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 by stopped flow CO2 hydrase assay
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 244.32, ALogP 0.45, HBA 4, HBD 2, PSA 95.41, QED 0.71
Compound (SMILES): NCCCCCOc1ccc(S(N)(=O)=O)cc1.O=C(O)C(F)(F)F
InChIKey: ABDWJQPCIDIIEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 by stopped flow CO2 hydrase assay
Measurement: Ki = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 258.34, ALogP 0.84, HBA 4, HBD 2, PSA 95.41, QED 0.71
Compound (SMILES): NCCCCCCOc1ccc(S(N)(=O)=O)cc1.O=C(O)C(F)(F)F
InChIKey: GUCJWHVYQFGMAR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 by stopped flow CO2 hydrase assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 272.37, ALogP 1.23, HBA 4, HBD 2, PSA 95.41, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(OCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
InChIKey: ZLTMXEAUQWLLGT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 by stopped flow CO2 hydrase assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 605.65, ALogP 3.98, HBA 8, HBD 5, PSA 181.19, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
InChIKey: XQAPUQZYDLXTHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 by stopped flow CO2 hydrase assay
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 619.68, ALogP 4.37, HBA 8, HBD 5, PSA 181.19, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
InChIKey: GBKWJKOEXMBMQD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 by stopped flow CO2 hydrase assay
Measurement: Ki = 90.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 633.7, ALogP 4.76, HBA 8, HBD 5, PSA 181.19, QED 0.08
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(NC(=S)NCCOc4ccc(S(N)(=O)=O)cc4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.[Cl-]
InChIKey: CBAVVYBXHCIFRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 by stopped flow CO2 hydrase assay
Measurement: Ki = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 660.8, ALogP 4.01, HBA 7, HBD 4, PSA 150.14, QED 0.08
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(NC(=S)NCCCOc4ccc(S(N)(=O)=O)cc4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.[Cl-]
InChIKey: XQXSZMUUSXRRJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 by stopped flow CO2 hydrase assay
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 674.83, ALogP 4.4, HBA 7, HBD 4, PSA 150.14, QED 0.07
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
InChIKey: ZUTOCUUMVDYVHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 at pH7 and 37 degC by fluorescent thermal shift assay
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 412.5, ALogP 3.36, HBA 5, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCc2ccccc2)c(F)c1NC1CCCCCCCCCCC1
InChIKey: VWMDRRXNOPHEJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 at pH7 and 37 degC by fluorescent thermal shift assay
Measurement: Kd = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 528.71, ALogP 7.17, HBA 4, HBD 2, PSA 72.19, QED 0.3
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F
InChIKey: HFJJAVOBUVMVFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 at pH7 and 37 degC by fluorescent thermal shift assay
Measurement: Kd = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 444.5, ALogP 2.04, HBA 6, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1cc(I)c2c(c1)C(=O)C(=O)N2C
InChIKey: IFZYCMJYVLNNQH-VIFPVBQESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 464.28, ALogP 1.25, HBA 5, HBD 0, PSA 83.99, QED 0.5
Compound (SMILES): CCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)cc(I)c21
InChIKey: BAOVBFBBIQDDHH-JTQLQIEISA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 478.31, ALogP 1.64, HBA 5, HBD 0, PSA 83.99, QED 0.47
Compound (SMILES): CCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)cc(I)c21
InChIKey: IZSZDPFSJZSGIB-NSHDSACASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 492.34, ALogP 2.03, HBA 5, HBD 0, PSA 83.99, QED 0.45
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)cc(I)c21
InChIKey: MFWZBTUZXAYVJI-LBPRGKRZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 506.36, ALogP 2.42, HBA 5, HBD 0, PSA 83.99, QED 0.42
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1cc(I)c2c(c1)C(=O)C(=O)N2CCCF
InChIKey: XFDDCMWVWGKTPZ-NSHDSACASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 510.33, ALogP 1.98, HBA 5, HBD 0, PSA 83.99, QED 0.41
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1cc(I)c2c(c1)C(=O)C(=O)N2CCCCF
InChIKey: BEUDVJBODYYMBI-LBPRGKRZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 524.35, ALogP 2.37, HBA 5, HBD 0, PSA 83.99, QED 0.3
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1cc(I)c2c(c1)C(=O)C(=O)N2CCCCO
InChIKey: RQWMOUMJTFUKRW-LBPRGKRZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 522.36, ALogP 1.39, HBA 6, HBD 1, PSA 104.22, QED 0.31
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1cc(Br)c2c(c1)C(=O)C(=O)N2C
InChIKey: HOONNWPQCPKYFI-VIFPVBQESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 417.28, ALogP 1.41, HBA 5, HBD 0, PSA 83.99, QED 0.69
Compound (SMILES): CCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)cc(Br)c21
InChIKey: QVZSKXKXTDTJKH-JTQLQIEISA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 431.31, ALogP 1.8, HBA 5, HBD 0, PSA 83.99, QED 0.66
Compound (SMILES): CCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)cc(Br)c21
InChIKey: DFTYYYJXYFUPCV-NSHDSACASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 445.34, ALogP 2.19, HBA 5, HBD 0, PSA 83.99, QED 0.63
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)cc(Br)c21
InChIKey: SDEQMNUREZLDJE-LBPRGKRZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 459.36, ALogP 2.58, HBA 5, HBD 0, PSA 83.99, QED 0.59
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1cc(Br)c2c(c1)C(=O)C(=O)N2CCCF
InChIKey: ZQZYDAYNBPNRDV-NSHDSACASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 81.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 463.33, ALogP 2.14, HBA 5, HBD 0, PSA 83.99, QED 0.58
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1cc(Br)c2c(c1)C(=O)C(=O)N2CCCCF
InChIKey: LHHQIZSDNGIYTJ-LBPRGKRZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 477.35, ALogP 2.53, HBA 5, HBD 0, PSA 83.99, QED 0.42
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1cc(Br)c2c(c1)C(=O)C(=O)N2CCCCO
InChIKey: RIBWEGLQTVTLTI-LBPRGKRZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 475.36, ALogP 1.55, HBA 6, HBD 1, PSA 104.22, QED 0.45
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)cc(Cl)c21
InChIKey: JLXZUACSFOZXOH-LBPRGKRZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 414.91, ALogP 2.47, HBA 5, HBD 0, PSA 83.99, QED 0.64
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)c2c(c1)C(=O)C(=O)N2CCCF
InChIKey: AEYFPXLRNOQPNR-NSHDSACASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 using Ac-YVAD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 418.87, ALogP 2.03, HBA 5, HBD 0, PSA 83.99, QED 0.63
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1cc(F)c2c(c1)C(=O)C(=O)N2
InChIKey: WAAQKRMBGFIDTJ-QMMMGPOBSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 342.35, ALogP 0.76, HBA 5, HBD 1, PSA 92.78, QED 0.82
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)cc(F)c21
InChIKey: DOVOIZGMETXBAW-LBPRGKRZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 using Ac-YVAD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 9970 nM (pChEMBL 5)
Descriptors: MW 398.46, ALogP 1.95, HBA 5, HBD 0, PSA 83.99, QED 0.66
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1cc(F)c2c(c1)C(=O)C(=O)N2CCCF
InChIKey: ACIRQJGPTIFUPJ-NSHDSACASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 using Ac-YVAD-AMC substrate assessed as accumulation of cleaved fluorogenic product
Measurement: IC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 402.42, ALogP 1.51, HBA 5, HBD 0, PSA 83.99, QED 0.65
Compound (SMILES): CCCN(CCC)CCCOc1cc(C)nc(-c2ccccc2)n1
InChIKey: CVACPWRGSFXFHS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 327.47, ALogP 4.34, HBA 4, HBD 0, PSA 38.25, QED 0.61
Compound (SMILES): CCc1cc(OCCCN2CCCCC2)nc(-c2ccccc2)n1
InChIKey: CLTSAFWZEAQDMM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 325.46, ALogP 3.96, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CCCc1cc(OCCCN2CCCCC2)nc(-c2ccccc2)n1
InChIKey: ANOCVSOKXOZZMJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 339.48, ALogP 4.35, HBA 4, HBD 0, PSA 38.25, QED 0.67
Compound (SMILES): CC(C)c1cc(OCCCN2CCCCC2)nc(-c2ccccc2)n1
InChIKey: YPSZEQBIEHOOET-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 339.48, ALogP 4.52, HBA 4, HBD 0, PSA 38.25, QED 0.7
Compound (SMILES): COc1cc(OCCCN2CCCCC2)nc(-c2ccccc2)n1
InChIKey: KYXZRVDXEVCFGA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 327.43, ALogP 3.41, HBA 5, HBD 0, PSA 47.48, QED 0.73
Compound (SMILES): FC(F)(F)c1cc(OCCCN2CCCCC2)nc(-c2ccccc2)n1
InChIKey: ZQANRRWCHKJCDD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 365.4, ALogP 4.42, HBA 4, HBD 0, PSA 38.25, QED 0.71
Compound (SMILES): c1ccc(-c2nc(OCCCN3CCCCC3)cc(C3CC3)n2)cc1
InChIKey: RNKXLZYTCOUXPR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 337.47, ALogP 4.28, HBA 4, HBD 0, PSA 38.25, QED 0.71
Compound (SMILES): c1ccc(-c2cc(OCCCN3CCCCC3)nc(-c3ccccc3)n2)cc1
InChIKey: ZGONPYARHGTZDM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 373.5, ALogP 5.07, HBA 4, HBD 0, PSA 38.25, QED 0.54
Compound (SMILES): Cc1nc(-c2ccccc2)nc(OCCCN2CCCCC2)c1C
InChIKey: BWPRGBOXSAZCCM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 9.51 nM (pChEMBL 8.020000457763672)
Descriptors: MW 325.46, ALogP 4.02, HBA 4, HBD 0, PSA 38.25, QED 0.75
Compound (SMILES): Cc1nc(-c2ccccc2)nc(OCCCN2CCCCC2)c1F
InChIKey: RCJGYOVWKLEXQD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 329.42, ALogP 3.85, HBA 4, HBD 0, PSA 38.25, QED 0.75
Compound (SMILES): Cc1nc(-c2ccccc2)nc(OCCCN2CCCCC2)c1Cl
InChIKey: ZIJLHBLUVCPLKJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 345.87, ALogP 4.36, HBA 4, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): CCc1cc(OCCCN2CCCC2)nc(-c2ccccc2)n1
InChIKey: VRLGAORERVTZOD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 311.43, ALogP 3.57, HBA 4, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): CCCc1cc(OCCCN2CCCC2)nc(-c2ccccc2)n1
InChIKey: BDIKTRWSZGAMKZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 325.46, ALogP 3.96, HBA 4, HBD 0, PSA 38.25, QED 0.69
Compound (SMILES): CC(C)c1cc(OCCCN2CCCC2)nc(-c2ccccc2)n1
InChIKey: ICGRVWIYKFEHRE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 325.46, ALogP 4.13, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): COc1cc(OCCCN2CCCC2)nc(-c2ccccc2)n1
InChIKey: KMYGXGYMKWVZOR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 313.4, ALogP 3.02, HBA 5, HBD 0, PSA 47.48, QED 0.74
Compound (SMILES): FC(F)(F)c1cc(OCCCN2CCCC2)nc(-c2ccccc2)n1
InChIKey: HXEMUWDHZSSMEC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 351.37, ALogP 4.03, HBA 4, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): c1ccc(-c2nc(OCCCN3CCCC3)cc(C3CC3)n2)cc1
InChIKey: OTMDRDOTPQQERQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 323.44, ALogP 3.89, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): c1ccc(-c2cc(OCCCN3CCCC3)nc(-c3ccccc3)n2)cc1
InChIKey: ABDLPEZEFXJPFP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 359.47, ALogP 4.68, HBA 4, HBD 0, PSA 38.25, QED 0.57
Compound (SMILES): Cc1nc(-c2ccccc2)nc(OCCCN2CCCC2)c1C
InChIKey: QWVSGHDMQAOXCU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 311.43, ALogP 3.63, HBA 4, HBD 0, PSA 38.25, QED 0.76
Compound (SMILES): Cc1nc(-c2ccccc2)nc(OCCCN2CCCC2)c1F
InChIKey: LFIIVOAYMLAISF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 3.51 nM (pChEMBL 8.460000038146973)
Descriptors: MW 315.39, ALogP 3.46, HBA 4, HBD 0, PSA 38.25, QED 0.77
Compound (SMILES): Cc1nc(-c2ccccc2)nc(OCCCN2CCCC2)c1Cl
InChIKey: WAGAMFAABHWQQF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 4.02 nM (pChEMBL 8.399999618530273)
Descriptors: MW 331.85, ALogP 3.97, HBA 4, HBD 0, PSA 38.25, QED 0.75
Compound (SMILES): c1ccc(-c2nc3c(c(OCCCN4CCCCC4)n2)CCC3)cc1
InChIKey: YKWKBXRACYQMES-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 337.47, ALogP 3.89, HBA 4, HBD 0, PSA 38.25, QED 0.75