lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccsc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: FPOAHNFPEOZSEI-QUIZZNFMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 467.89, ALogP 0.05, HBA 11, HBD 5, PSA 163.52, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4cccs4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: CSKVVANOKXZDLX-QUIZZNFMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 467.89, ALogP 0.05, HBA 11, HBD 5, PSA 163.52, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccc[nH]4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: WAQLHFURODPEIW-QUIZZNFMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 450.84, ALogP -0.68, HBA 10, HBD 6, PSA 179.31, QED 0.21
Compound (SMILES): CCc1nn(C2CCCC2)c2c1CCn1c(-c3cccnc3)nnc1-2
InChIKey: GXORHWSQSORRGH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 334.43, ALogP 3.44, HBA 6, HBD 0, PSA 61.42, QED 0.74
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4cc(C)on4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: VXVSYIWPQIZMNF-QUIZZNFMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.84, ALogP -0.71, HBA 12, HBD 5, PSA 189.55, QED 0.23
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4cc(-c5ccccc5)on4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: CAOHGXDSMIBEFC-KGWSRGFLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 528.91, ALogP 0.65, HBA 12, HBD 5, PSA 189.55, QED 0.17
Compound (SMILES): CCc1nn(C2CCCC2)c2c1CCn1c(-c3cccs3)nnc1-2
InChIKey: DHCOPPHTVOXDKU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 339.47, ALogP 4.1, HBA 6, HBD 0, PSA 48.53, QED 0.72
Compound (SMILES): CCCCCCCCCCCCCCCCCCNS(=O)(=O)NCCC
InChIKey: VOJRCUXNIZFQKR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellar membrane after 90 mins by scintillation counting
Measurement: Ki = 9102 nM (pChEMBL 5.039999961853027)
Descriptors: MW 390.68, ALogP 6.08, HBA 2, HBD 2, PSA 58.2, QED 0.23
Compound (SMILES): CCCNS(=O)(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: LLVZKPBHOPZCRW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]WIN-55212-2 from CB1 receptor in rat cerebellar membrane after 90 mins by scintillation counting
Measurement: Ki = 4229 nM (pChEMBL 5.369999885559082)
Descriptors: MW 272.41, ALogP 1.79, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CCCNS(=O)(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIKey: CIOIXCGAYNKQGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]WIN-55212-2 from CB1 receptor in rat cerebellar membrane after 90 mins by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 300.47, ALogP 2.43, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): Oc1ccc(-c2nn3c(C(F)(F)F)cc(C(F)(F)F)nc3c2-c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: IDPLITSZGZBIIZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist potency at ERbeta expressed in human HEC1 cells by luciferase reporter gene assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 550.5, ALogP 6.67, HBA 6, HBD 1, PSA 62.89, QED 0.27
Compound (SMILES): CCCNS(=O)(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: HVLBCVJJDOICDV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]WIN-55212-2 from CB1 receptor in rat cerebellar membrane after 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.41, ALogP 1.65, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CN(C)CCOc1ccc(-c2c(-c3ccc(O)cc3)nn3c(C(F)(F)F)cc(C(F)(F)F)nc23)cc1
InChIKey: XFPSQRFNGMCQFG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist potency at ERbeta expressed in human HEC1 cells by luciferase reporter gene assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 510.44, ALogP 5.75, HBA 6, HBD 1, PSA 62.89, QED 0.34
Compound (SMILES): Oc1ccc(-c2c(-c3ccc(OCCN4CCCCC4)cc3)nn3c(C(F)(F)F)cc(C(F)(F)F)nc23)cc1
InChIKey: YGODQTYHFUSOPS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 550.5, ALogP 6.67, HBA 6, HBD 1, PSA 62.89, QED 0.27
Compound (SMILES): CN(C)CCOc1ccc(-c2nn3c(C(F)(F)F)cc(C(F)(F)F)nc3c2-c2ccc(O)cc2)cc1
InChIKey: LJLNVVPIWMIDOU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 510.44, ALogP 5.75, HBA 6, HBD 1, PSA 62.89, QED 0.34
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WWVUYTIIDZQBTR-SSHHRWTQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.42, ALogP -0.66, HBA 10, HBD 5, PSA 163.52, QED 0.32
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ADGZWPRSMZNOJQ-SSHHRWTQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.87, ALogP -0.01, HBA 10, HBD 5, PSA 163.52, QED 0.32
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)C1CCCCC1
InChIKey: GWHRSTGESQKJIQ-VERNRBRGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin from delta opioid receptor in Wistar rat brain membrane
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 682.86, ALogP 4.35, HBA 6, HBD 5, PSA 162.06, QED 0.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)C1CCCCC1
InChIKey: GWHRSTGESQKJIQ-RUXLTPPNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin from delta opioid receptor in Wistar rat brain membrane
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 682.86, ALogP 4.35, HBA 6, HBD 5, PSA 162.06, QED 0.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)C1CCCCC1
InChIKey: GWHRSTGESQKJIQ-IAEIRYAQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin from delta opioid receptor in Wistar rat brain membrane
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 682.86, ALogP 4.35, HBA 6, HBD 5, PSA 162.06, QED 0.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)C1CCCCC1
InChIKey: GWHRSTGESQKJIQ-FVTMYMNWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin from delta opioid receptor in Wistar rat brain membrane
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 682.86, ALogP 4.35, HBA 6, HBD 5, PSA 162.06, QED 0.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)C1CCCCC1
InChIKey: KIHHZGQBWZPIMS-VERNRBRGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin from delta opioid receptor in Wistar rat brain membrane
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 681.88, ALogP 3.75, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](C)C1CCCCC1
InChIKey: KIHHZGQBWZPIMS-RUXLTPPNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin from delta opioid receptor in Wistar rat brain membrane
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 681.88, ALogP 3.75, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](C)C1CCCCC1
InChIKey: KIHHZGQBWZPIMS-IAEIRYAQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin from delta opioid receptor in Wistar rat brain membrane
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 681.88, ALogP 3.75, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)C1CCCCC1
InChIKey: KIHHZGQBWZPIMS-FVTMYMNWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin from delta opioid receptor in Wistar rat brain membrane
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 681.88, ALogP 3.75, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: STEAMACHIRWBBH-RXFVQNAMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8-SO3 from human CCK1 receptor expressed in HEK293 cells
Measurement: IC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 1132.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](N)Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NXHWDEQNHXTHJU-AYMWOJQISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8-SO3 from human CCK1 receptor expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 1032.17
Compound (SMILES): CC(C)(C)c1ccc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: WGMDTVFTELHPOL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human cloned GluR expressed in BHK cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 557.57, ALogP 6.33, HBA 4, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): COc1ccc2ccc(O[C@@H]3CCN(c4ncnc5cc(OC)c(OC)cc45)C3)cc2c1
InChIKey: YCWMLVXTEBFVHL-HXUWFJFHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B transfected in Sf9 cells by SPA
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 431.49, ALogP 4.47, HBA 7, HBD 0, PSA 65.94, QED 0.45
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4cc5ccccc5cn4)C3)c2cc1OC
InChIKey: WQCSFVSIVBVUFZ-QGZVFWFLSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A transfected in Sf9 cells by SPA
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 402.45, ALogP 3.85, HBA 7, HBD 0, PSA 69.6, QED 0.5
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccc(C#N)cc4)C3)c2cc1OC
InChIKey: GWIPZYBIMCNGCR-MRXNPFEDSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A transfected in Sf9 cells by SPA
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 376.42, ALogP 3.18, HBA 7, HBD 0, PSA 80.5, QED 0.68
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccc(OC(F)(F)F)cc4)C3)c2cc1OC
InChIKey: CNUBPTZHDNDDAD-OAHLLOKOSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B transfected in Sf9 cells by SPA
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 435.4, ALogP 4.2, HBA 7, HBD 0, PSA 65.94, QED 0.57
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4cnc5ccccc5n4)C3)c2cc1OC
InChIKey: UBIIFKJMNRPNMT-CQSZACIVSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A1 expressed in baculovirus infected insect SF21 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 403.44, ALogP 3.25, HBA 8, HBD 0, PSA 82.49, QED 0.5
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccc(C(C)(C)C)cc4)C3)c2cc1OC
InChIKey: FDQFJBXHRLSJAL-GOSISDBHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A transfected in Sf9 cells by SPA
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 407.51, ALogP 4.6, HBA 6, HBD 0, PSA 56.71, QED 0.62
Compound (SMILES): CCOc1ccc(O[C@@H]2CCN(c3ncnc4cc(OC)c(OC)cc34)C2)cc1
InChIKey: DUXDVVOHXOPNKD-QGZVFWFLSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A transfected in Sf9 cells by SPA
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 395.46, ALogP 3.7, HBA 7, HBD 0, PSA 65.94, QED 0.6
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIKey: VHURVYZHODPCCB-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Inhibition of GLP1 receptor
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 566.49, ALogP 7.39, HBA 3, HBD 3, PSA 98.74, QED 0.25
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4cccc(C(C)C)c4)C3)c2cc1OC
InChIKey: PKPONRIRXFIKES-GOSISDBHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B transfected in Sf9 cells by SPA
Measurement: Ki = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 393.49, ALogP 4.43, HBA 6, HBD 0, PSA 56.71, QED 0.62
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4cccc(-c5ccccc5)c4)C3)c2cc1OC
InChIKey: VQEVGOOIMFPGBB-OAQYLSRUSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B transfected in Sf9 cells by SPA
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 427.5, ALogP 4.97, HBA 6, HBD 0, PSA 56.71, QED 0.43
Compound (SMILES): CCOc1cccc(O[C@@H]2CCN(c3ncnc4cc(OC)c(OC)cc34)C2)c1
InChIKey: WUQPRMFKNDQDDT-QGZVFWFLSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A transfected in Sf9 cells by SPA
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 395.46, ALogP 3.7, HBA 7, HBD 0, PSA 65.94, QED 0.6
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ncc(Cl)cn4)C3)c2cc1OC
InChIKey: NDASMCYFWCEUSG-GFCCVEGCSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B transfected in Sf9 cells by SPA
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 387.83, ALogP 2.75, HBA 8, HBD 0, PSA 82.49, QED 0.66
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4cccnc4)C3)c2cc1OC
InChIKey: CMJKEYGSFOILJO-CQSZACIVSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B transfected in Sf9 cells by SPA
Measurement: Ki = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 352.39, ALogP 2.7, HBA 7, HBD 0, PSA 69.6, QED 0.7
Compound (SMILES): N[C@@]1(C(=O)O)C[S+]([O-])[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: PYCDNJSXQRXRFH-BPOMBSSQSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]LY341495 from human recombinant mGluR2 in RGT cells
Measurement: Ki = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 219.22, ALogP -1.77, HBA 4, HBD 3, PSA 123.68, QED 0.47
Compound (SMILES): N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: AVDUGNCTZRCAHH-MDASVERJSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]LY341495 from human recombinant mGluR3 in RGT cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 235.22, ALogP -2.1, HBA 5, HBD 3, PSA 134.76, QED 0.5
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: DAUDLQFCWWLQPT-LSNLESRRSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity to human cloned GIPR expressed in BHK cells
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 615.62, ALogP 7.57, HBA 3, HBD 3, PSA 98.74, QED 0.27
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(NC(=O)CC(F)(F)F)CC2)c(F)c1
InChIKey: RFWMQJOSZCVQEW-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of human bradykinin B2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.39, ALogP 3.64, HBA 4, HBD 2, PSA 84.5, QED 0.48
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(NC(=O)C(F)(F)C(F)(F)F)CC2)c(F)c1
InChIKey: PYNIUHDPLMKGFJ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of human bradykinin B2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.37, ALogP 3.88, HBA 4, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChIKey: KFDYGIUPQPPPND-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of human bradykinin B2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.37, ALogP 3.25, HBA 4, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(NC(=O)C(F)F)CC2)c(F)c1
InChIKey: GGDMTXGFPWHKEJ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of human bradykinin B2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.38, ALogP 2.95, HBA 4, HBD 2, PSA 84.5, QED 0.51
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(NC(C)=O)CC2)c(F)c1
InChIKey: AFLACRRVENIZQO-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of human bradykinin B2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.4, ALogP 2.7, HBA 4, HBD 2, PSA 84.5, QED 0.73
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(NC(=O)C(Cl)Cl)CC2)c(F)c1
InChIKey: JCAFBSFWIGHJBQ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of human bradykinin B2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.29, ALogP 3.49, HBA 4, HBD 2, PSA 84.5, QED 0.48
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(NC(=O)C(C)(Cl)Cl)CC2)c(F)c1
InChIKey: HVTMHVBWOSYYLY-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of human bradykinin B2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.31, ALogP 3.88, HBA 4, HBD 2, PSA 84.5, QED 0.46
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(NC(=O)C(F)(F)Cl)CC2)c(F)c1
InChIKey: GOGPVMQERCOASV-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of human bradykinin B2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.82, ALogP 3.52, HBA 4, HBD 2, PSA 84.5, QED 0.37
Compound (SMILES): COc1c(-c2ccnc(C)c2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
InChIKey: XWDPBLFYPNKPFN-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase gyrA S84L mutant supercoiling activity assessed as effect on conversion of relaxed pBR322 DNA to supercoiled form
Measurement: IC50 = 52300 nM (pChEMBL 4.28000020980835)
Descriptors: MW 397.43, ALogP 3.76, HBA 6, HBD 1, PSA 76.98, QED 0.57
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(NC(=O)C(F)Cl)CC2)c(F)c1
InChIKey: LDTYTPPYJNRGKI-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of human bradykinin B2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.83, ALogP 3.22, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): COc1c(-c2cc(C)nc(C)c2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
InChIKey: BGJYJHMNNGVNLK-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 411.46, ALogP 4.07, HBA 6, HBD 1, PSA 76.98, QED 0.55
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)C(F)(F)F)CC2)c(F)c1
InChIKey: SKFSBVUDHVCHTK-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 520.4, ALogP 4.44, HBA 4, HBD 2, PSA 84.5, QED 0.42
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChIKey: PONSWFOKRNNNTR-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 470.39, ALogP 3.81, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): CCOC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChIKey: JEVUFRSXVGVJII-GFCCVEGCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Activity at human bradykinin B1 receptor assessed as inhibition of Des-arg kallidin-induced increase of cytosolic calcium in CHO cells by FLIPR
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 500.88, ALogP 4.71, HBA 4, HBD 2, PSA 84.5, QED 0.43
Compound (SMILES): Cc1noc(-c2c(F)cccc2-c2ccc([C@@H](C)NC(=O)C3(NC(=O)C(F)(F)F)CC3)c(F)c2)n1
InChIKey: CGBPIPCJBPSCOI-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Activity at human bradykinin B1 receptor assessed as inhibition of Des-arg kallidin-induced increase of cytosolic calcium in CHO cells by FLIPR
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 494.42, ALogP 4.38, HBA 5, HBD 2, PSA 97.12, QED 0.5
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cccc(F)c2-c2nnn(C)n2)cc1F
InChIKey: WZBRAQXLQDHOKB-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 494.42, ALogP 3.21, HBA 6, HBD 2, PSA 101.8, QED 0.51
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cccc(F)c2C(F)(F)F)cc1F
InChIKey: ODPQRCPMNOFSHO-SNVBAGLBSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 480.36, ALogP 5.04, HBA 2, HBD 2, PSA 58.2, QED 0.59
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(CCC(c2ccccc2)c2ccccc2)C(=O)c2ccc(Cl)nc2)cc1
InChIKey: YZMJQNHITATPJD-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Inhibition of GLP1 receptor
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 556.06, ALogP 5.8, HBA 4, HBD 2, PSA 99.6, QED 0.22
Compound (SMILES): CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: IAVUPMFITXYVAF-XPUUQOCRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.45, ALogP 0.61, HBA 6, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: HCRKCZRJWPKOAR-JTQLQIEISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by dansylamide (DNSA) competition assay
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 383.52, ALogP 0.09, HBA 7, HBD 2, PSA 118.8, QED 0.64
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: KJADKKWYZYXHBB-XBWDGYHZSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 339.37, ALogP -0.4, HBA 8, HBD 1, PSA 115.54, QED 0.74
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OS(N)(=O)=O
InChIKey: ZVSCPWTWOPVEDW-ZBRFXRBCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 430.55, ALogP 1.71, HBA 6, HBD 2, PSA 138.78, QED 0.75
Compound (SMILES): COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12
InChIKey: AQSNIXKAKUZPSI-SSTWWWIQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 by stopped-flow CO2 hydration assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 460.57, ALogP 1.72, HBA 7, HBD 2, PSA 148.01, QED 0.68
Compound (SMILES): CCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12
InChIKey: LDOGEZTUWBORPG-SSGANFLRSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in placental microsomes by radiometric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.6, ALogP 2.28, HBA 6, HBD 2, PSA 138.78, QED 0.69
Compound (SMILES): COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12
InChIKey: AOEHUXLJSHGXHN-SSTWWWIQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin) by stopped-flow CO2 hydration assay
Measurement: Ki = 10330 nM (pChEMBL 4.989999771118164)
Descriptors: MW 381.49, ALogP 2.85, HBA 5, HBD 2, PSA 98.85, QED 0.84
Compound (SMILES): CN(C)c1ccc(C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)Nc2cccc3cccnc23)cc1
InChIKey: AWLFNVKRXDPUCZ-QFIPXVFZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate by fluorometric analysis
Measurement: IC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 477.57, ALogP 3.49, HBA 6, HBD 4, PSA 123.66, QED 0.19
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1cccc2cccnc12)NO
InChIKey: IYQNLKIVMPPKFV-NRFANRHFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate by fluorometric analysis
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 473.53, ALogP 3.91, HBA 5, HBD 5, PSA 136.21, QED 0.14
Compound (SMILES): O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c(I)c(I)c(I)c(I)c21
InChIKey: QROHRCGRGMYXAB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibition of 10 nM AmpC beta lactamase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 821.91, ALogP 5.98, HBA 4, HBD 2, PSA 66.76, QED 0.14
Compound (SMILES): Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12)NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1
InChIKey: DOBIYIOPZIMMRH-AMBBWHSESA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of human caspase 2
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 1010.18
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OS(N)(=O)=O
InChIKey: NALROBPVVYUESB-ZBRFXRBCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 351.47, ALogP 2.84, HBA 4, HBD 2, PSA 89.62, QED 0.86
Compound (SMILES): COC1(Cc2ccccc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: XMUXSYFVLMWJFR-WJOKGBTCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 731.94, ALogP 6.47, HBA 10, HBD 2, PSA 134.12, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC4(CC3)CC(c3ccccc3)=NO4)cc2)cc1[N+](=O)[O-]
InChIKey: MBESHNJYUQJFTA-SSEXGKCCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 742.92, ALogP 6.4, HBA 11, HBD 2, PSA 146.48, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC4(CC3)CC(Cc3ccccc3)=NO4)cc2)cc1[N+](=O)[O-]
InChIKey: WPDFQZLKJJZIJX-WJOKGBTCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 756.95, ALogP 6.6, HBA 11, HBD 2, PSA 146.48, QED 0.08
Compound (SMILES): CC1OC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN(C)C)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)N(Cc2ccccc2)C1=O
InChIKey: YOWVHFCSBZXUDJ-CUPMVOCTSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 786.98, ALogP 5.98, HBA 11, HBD 2, PSA 154.43, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccc(F)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: XRDADZJPQLAHCT-WJOKGBTCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 717.89, ALogP 7.06, HBA 9, HBD 2, PSA 124.89, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: GVUHBRBKGLCYFC-SSEXGKCCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 702.9, ALogP 5.56, HBA 10, HBD 2, PSA 128.13, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: ZCOASPBHOFKONX-GDLZYMKVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 716.89, ALogP 5.2, HBA 10, HBD 2, PSA 145.2, QED 0.1
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN(C)C)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)cc1
InChIKey: SVVXHOLCHCAPEW-GDLZYMKVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 766.97, ALogP 5.06, HBA 11, HBD 2, PSA 162.27, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(C(=O)Nc4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: YXKBOKPOXNALDG-GDLZYMKVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 731.9, ALogP 5.59, HBA 10, HBD 3, PSA 157.23, QED 0.08
Compound (SMILES): COC1(CC(C)C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: AGGPTAKEWABCFB-MUUNZHRXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 697.92, ALogP 6.27, HBA 10, HBD 2, PSA 134.12, QED 0.1
Compound (SMILES): COC1(CC(C)(C)C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: LTNBYBULDRYDLJ-MUUNZHRXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 711.95, ALogP 6.66, HBA 10, HBD 2, PSA 134.12, QED 0.1
Compound (SMILES): CCCCCC1(OC)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: CZLQACGGHTVULL-GDLZYMKVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 711.95, ALogP 6.8, HBA 10, HBD 2, PSA 134.12, QED 0.06
Compound (SMILES): COC1(CC2CCCCC2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: DCSVWHMROUAKRB-WJOKGBTCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 737.99, ALogP 7.19, HBA 10, HBD 2, PSA 134.12, QED 0.09
Compound (SMILES): COC1(Cc2ccccc2Cl)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: WRSNSPSCRCSZDK-SSEXGKCCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 766.39, ALogP 7.12, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COC1(Cc2cccc(Cl)c2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: MSYLNZXHGMUOOS-WJOKGBTCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 766.39, ALogP 7.12, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COC1(Cc2ccc(Cl)cc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: DQHWJPZEYONOKC-WJOKGBTCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 766.39, ALogP 7.12, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COC1(Cc2ccccc2F)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: WOKKFKCBYMRFBZ-SSEXGKCCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 749.93, ALogP 6.61, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COC1(Cc2ccccc2C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: ULAIPSLGMQQQIW-JGCGQSQUSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 745.97, ALogP 6.77, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COc1ccccc1CC1(OC)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: YTDTWJFCCHKDOW-WJOKGBTCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 761.97, ALogP 6.47, HBA 11, HBD 2, PSA 143.35, QED 0.07
Compound (SMILES): CC(C)C1(C)SC(N[C@@H](C)c2ccccc2)=NC1=O
InChIKey: LESGKWOTXMFHMB-VPHXOMNUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 over expressed in CHO cells by whole cell assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 276.41, ALogP 3.38, HBA 3, HBD 1, PSA 41.46, QED 0.92
Compound (SMILES): CC(C)C1(C)SC(N[C@H](C)c2ccccc2)=NC1=O
InChIKey: LESGKWOTXMFHMB-ZRKZCGFPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 over expressed in CHO cells by whole cell assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 276.41, ALogP 3.38, HBA 3, HBD 1, PSA 41.46, QED 0.92
Compound (SMILES): CC(C)C1(C)SC(N[C@@H](C)c2ccc(C(F)(F)F)cc2)=NC1=O
InChIKey: GOSFVWMAOHSRRE-MYHCZTBNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 over expressed in CHO cells by whole cell assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 344.4, ALogP 4.4, HBA 3, HBD 1, PSA 41.46, QED 0.88
Compound (SMILES): CC(C)C1(C)SC(N[C@@H](C)c2cccc(C(F)(F)F)c2)=NC1=O
InChIKey: YZSCZYQSGGKTNN-MYHCZTBNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 over expressed in CHO cells by whole cell assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 344.4, ALogP 4.4, HBA 3, HBD 1, PSA 41.46, QED 0.88
Compound (SMILES): CC(C)C1(C)SC(N[C@@H](C)c2ccccc2C(F)(F)F)=NC1=O
InChIKey: WRRVHFIKXDBTBT-MYHCZTBNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 over expressed in CHO cells by whole cell assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 344.4, ALogP 4.4, HBA 3, HBD 1, PSA 41.46, QED 0.88
Compound (SMILES): CC(C)C1(C)SC(N[C@@H](C)c2ccccc2F)=NC1=O
InChIKey: PKOUEAKRBUYDJE-MYHCZTBNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 over expressed in CHO cells by whole cell assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 294.4, ALogP 3.52, HBA 3, HBD 1, PSA 41.46, QED 0.93
Compound (SMILES): CC(C)C1(C)SC(N[C@@H](C)c2ccccc2Cl)=NC1=O
InChIKey: PTGSITWZKIAZHO-MYHCZTBNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 over expressed in CHO cells by whole cell assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 310.85, ALogP 4.03, HBA 3, HBD 1, PSA 41.46, QED 0.92
Compound (SMILES): CC(C)C1(C)SC(N[C@@H](C)c2ccccc2Br)=NC1=O
InChIKey: GOEFWXWBOKLOPU-MYHCZTBNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 over expressed in CHO cells by whole cell assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 355.3, ALogP 4.14, HBA 3, HBD 1, PSA 41.46, QED 0.89
Compound (SMILES): CC(C)[C@]1(C)SC(N[C@@H](C)c2ccccc2F)=NC1=O
InChIKey: PKOUEAKRBUYDJE-BONVTDFDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 over expressed in CHO cells by whole cell assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 294.4, ALogP 3.52, HBA 3, HBD 1, PSA 41.46, QED 0.93
Compound (SMILES): CC(C)[C@@]1(C)SC(N[C@@H](C)c2ccccc2F)=NC1=O
InChIKey: PKOUEAKRBUYDJE-ZUZCIYMTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 over expressed in CHO cells by whole cell assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 294.4, ALogP 3.52, HBA 3, HBD 1, PSA 41.46, QED 0.93
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(C(C)(C)F)S1)c1ccccc1F
InChIKey: UNJGDEQMIBHKEY-HJULIUOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 over expressed in CHO cells by whole cell assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 312.39, ALogP 3.61, HBA 3, HBD 1, PSA 41.46, QED 0.93
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(C(F)(F)F)S1)c1ccccc1F
InChIKey: KNHNFKZUNFPPQE-KAJCPDDVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 over expressed in CHO cells by whole cell assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 320.31, ALogP 3.43, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): C[C@H](NC1=NC(=O)[C@](C)(C(F)(F)F)S1)c1ccccc1F
InChIKey: KNHNFKZUNFPPQE-JVXZTZIISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 over expressed in CHO cells by whole cell assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 320.31, ALogP 3.43, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): C[C@H](NC1=NC(=O)[C@@](C)(C(F)(F)F)S1)c1ccccc1F
InChIKey: KNHNFKZUNFPPQE-MADCSZMMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 over expressed in CHO cells by whole cell assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 320.31, ALogP 3.43, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): N#Cc1ncc(C(=O)NCCc2ccccc2)c(NC2CCCCC2)n1
InChIKey: UEZMKFGTDYYCKL-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 349.44, ALogP 3.07, HBA 5, HBD 2, PSA 90.7, QED 0.84
Compound (SMILES): COc1ccc(CCNC(=O)c2cnc(C#N)nc2NC2CCCCC2)cc1
InChIKey: VLROHFCAQABUTJ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 379.46, ALogP 3.07, HBA 6, HBD 2, PSA 99.93, QED 0.77
Compound (SMILES): COc1cccc(CCNC(=O)c2cnc(C#N)nc2NC2CCCCC2)c1
InChIKey: YZBDFADJOLGKFN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 379.46, ALogP 3.07, HBA 6, HBD 2, PSA 99.93, QED 0.77
Compound (SMILES): N#Cc1ncc(C(=O)NCCc2ccc(N3CCCC3)cc2)c(NC2CCCCC2)n1
InChIKey: RLZJPYQRSZCAJD-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 418.55, ALogP 3.67, HBA 6, HBD 2, PSA 93.94, QED 0.71
Compound (SMILES): c1ccc(-c2csc(NN=C3CCCC3)n2)cc1
InChIKey: WUSIIHCESPBBHG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 257.36, ALogP 4.15, HBA 4, HBD 1, PSA 37.28, QED 0.84
Compound (SMILES): CN1CCN(c2ccc(CCNC(=O)c3cnc(C#N)nc3NC3CCCCC3)cc2)CC1
InChIKey: DNXUCHBIMIYWNQ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 447.59, ALogP 2.82, HBA 7, HBD 2, PSA 97.18, QED 0.67
Compound (SMILES): COc1ccc(CCNC(=O)c2cnc(C#N)nc2NCC(C)(C)C)cc1
InChIKey: GUUHOTXBVVLLAX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 367.45, ALogP 2.79, HBA 6, HBD 2, PSA 99.93, QED 0.78
Compound (SMILES): c1ccc(-c2csc(NN=C3CCCCC3)n2)cc1
InChIKey: RQMWJSWLKXHIEZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 271.39, ALogP 4.54, HBA 4, HBD 1, PSA 37.28, QED 0.83
Compound (SMILES): CC1CCCC/C1=N\Nc1nc(-c2ccccc2)cs1
InChIKey: COGBCEGBFYNSQK-NBVRZTHBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 285.42, ALogP 4.79, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): CC1CCC(=NNc2nc(-c3ccccc3)cs2)CC1
InChIKey: PXVGXDMYLCHKEL-JXAWBTAJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 285.42, ALogP 4.79, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): COc1cccc(CCNC(=O)c2cnc(C#N)nc2NCC(C)(C)C)c1
InChIKey: GJHYTSFTSOMLTG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 367.45, ALogP 2.79, HBA 6, HBD 2, PSA 99.93, QED 0.78