lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2ccc(Oc3ncccc3-c3ccncc3)cc2)c2ncccc21
InChIKey: PXEFANVMGUOBFR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant GST-tagged PDE10A using [3H]-cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 378.44, ALogP 5.49, HBA 5, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): Cc1cnc2c(-c3ccc(Oc4ncccc4-c4ccncc4)cc3)cn(C)c2c1
InChIKey: ZKAOWWYCRZPHRZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant GST-tagged PDE10A using [3H]-cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 392.46, ALogP 5.8, HBA 5, HBD 0, PSA 52.83, QED 0.39
Compound (SMILES): Cn1cc(-c2ccc(Oc3ncccc3-c3ccncc3)cc2)c2ncc(Cl)cc21
InChIKey: DSAXKNCBRVJKHC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant GST-tagged PDE10A using [3H]-cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 412.88, ALogP 6.14, HBA 5, HBD 0, PSA 52.83, QED 0.36
Compound (SMILES): Cn1cc(C2=CCC(Oc3nccnc3-c3cncnc3)CC2)c2ncccc21
InChIKey: UEJSBIMKLDOKIZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant GST-tagged PDE10A using [3H]-cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 135.5 nM (pChEMBL 6.869999885559082)
Descriptors: MW 384.44, ALogP 3.84, HBA 7, HBD 0, PSA 78.61, QED 0.53
Compound (SMILES): Cn1cc(C2CCC(Oc3nccnc3-c3cncnc3)CC2)c2ncccc21
InChIKey: PJAOUHMCVYKXCG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant GST-tagged PDE10A using [3H]-cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 552.1 nM (pChEMBL 6.260000228881836)
Descriptors: MW 386.46, ALogP 3.93, HBA 7, HBD 0, PSA 78.61, QED 0.53
Compound (SMILES): CCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: YNNPNQRIGVPPSM-QHCPKHFHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 1829 nM (pChEMBL 5.739999771118164)
Descriptors: MW 513.62, ALogP 5.59, HBA 7, HBD 1, PSA 97.31, QED 0.36
Compound (SMILES): CC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N(C)C)cc3)nc2Oc2c(F)cccc21
InChIKey: VGLQBWHHRNPDPV-QFIPXVFZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 12380 nM (pChEMBL 4.909999847412109)
Descriptors: MW 475.52, ALogP 4.52, HBA 5, HBD 1, PSA 88.6, QED 0.6
Compound (SMILES): CC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: NAYFBOYXQBLIBL-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 501.56, ALogP 5.05, HBA 5, HBD 1, PSA 88.6, QED 0.54
Compound (SMILES): CC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: QGCIAWJCSRYRFH-DEOSSOPVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 517.56, ALogP 4.29, HBA 6, HBD 1, PSA 97.83, QED 0.55
Compound (SMILES): CC(C)C(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: ACSBHYLTZNDEKW-VWLOTQADSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 5043 nM (pChEMBL 5.300000190734863)
Descriptors: MW 545.61, ALogP 4.92, HBA 6, HBD 1, PSA 97.83, QED 0.49
Compound (SMILES): CC(C)(C(=O)NC(=O)C1CC1)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: MVTHLHJGOVYPPH-VWLOTQADSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 543.6, ALogP 4.68, HBA 6, HBD 1, PSA 97.83, QED 0.5
Compound (SMILES): CC(C)(C(=O)NC(=O)C1CCC1)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: LWRWYSAITIWFEP-SANMLTNESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 5337 nM (pChEMBL 5.269999980926514)
Descriptors: MW 557.62, ALogP 5.07, HBA 6, HBD 1, PSA 97.83, QED 0.47
Compound (SMILES): CN(C)C(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: RXCJCSJXYPPRFI-DEOSSOPVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 10630 nM (pChEMBL 4.96999979019165)
Descriptors: MW 546.6, ALogP 4.42, HBA 6, HBD 1, PSA 101.07, QED 0.52
Compound (SMILES): CNC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: NPOGEJLUGFZKIX-QHCPKHFHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 1168 nM (pChEMBL 5.929999828338623)
Descriptors: MW 532.57, ALogP 4.08, HBA 6, HBD 2, PSA 109.86, QED 0.52
Compound (SMILES): CCNC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: IBQBUMWHRZHHHX-DEOSSOPVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 2909 nM (pChEMBL 5.539999961853027)
Descriptors: MW 546.6, ALogP 4.47, HBA 6, HBD 2, PSA 109.86, QED 0.49
Compound (SMILES): CC(C)(C(=O)NC(=O)NC1CCC1)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: XHVQOZQOCIBHKR-SANMLTNESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 5337 nM (pChEMBL 5.269999980926514)
Descriptors: MW 572.64, ALogP 5, HBA 6, HBD 2, PSA 109.86, QED 0.45
Compound (SMILES): COc1ccc(CNC(=O)NC(=O)C(C)(C)[C@@H]2c3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)nc3Oc3c(F)cccc32)cc1
InChIKey: KSINXTGJLYCZIP-PMERELPUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 638.7, ALogP 5.66, HBA 7, HBD 2, PSA 119.09, QED 0.27
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: LPVOSIGKKGTQCK-QFIPXVFZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 518.55, ALogP 3.82, HBA 6, HBD 2, PSA 123.85, QED 0.54
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: DYJSODVHTVCXIA-QHCPKHFHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 559.62, ALogP 5.11, HBA 8, HBD 1, PSA 106.54, QED 0.36
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc21
InChIKey: QKTUOSGGPMYODZ-QHCPKHFHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 282.2 nM (pChEMBL 6.550000190734863)
Descriptors: MW 500.56, ALogP 3.68, HBA 6, HBD 2, PSA 123.85, QED 0.56
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: KVBSKVDOWUOCJZ-QFIPXVFZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 604.1 nM (pChEMBL 6.21999979019165)
Descriptors: MW 502.55, ALogP 4.58, HBA 5, HBD 2, PSA 114.62, QED 0.54
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCCC4)cc3)ccc21
InChIKey: UHSGOUYSWYGEIV-QHCPKHFHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 2322 nM (pChEMBL 5.630000114440918)
Descriptors: MW 484.56, ALogP 4.44, HBA 5, HBD 2, PSA 114.62, QED 0.57
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CC[C@H](F)C4)cc3)nc2Oc2c(F)cccc21
InChIKey: IUOHWOUDFIBXAH-JTSKRJEESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 33330 nM (pChEMBL 4.480000019073486)
Descriptors: MW 520.54, ALogP 4.53, HBA 5, HBD 2, PSA 114.62, QED 0.52
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCCC4)nc3)nc2Oc2c(F)cccc21
InChIKey: AFAFFWWKUXALNJ-NRFANRHFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 1362 nM (pChEMBL 5.869999885559082)
Descriptors: MW 503.53, ALogP 3.98, HBA 6, HBD 2, PSA 127.51, QED 0.55
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)nc3)nc2Oc2c(F)cccc21
InChIKey: MDMKCVXYKPOLIM-NRFANRHFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 519.53, ALogP 3.21, HBA 7, HBD 2, PSA 136.74, QED 0.54
Compound (SMILES): CC(C)(O)c1ccc(-c2ccc3c(n2)Oc2c(F)cccc2[C@@H]3C(C)(C)C(=O)NC(N)=O)cn1
InChIKey: VKVZOFDGLCTSKW-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 106.2 nM (pChEMBL 6.96999979019165)
Descriptors: MW 464.5, ALogP 3.97, HBA 6, HBD 3, PSA 127.43, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(-c2ccc3c(n2)Oc2c(F)cccc2[C@@H]3C(C)(C)C(=O)NC(N)=O)cn1
InChIKey: HQFHTXSVKRXPKT-FQEVSTJZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 312.5 nM (pChEMBL 6.5)
Descriptors: MW 464.5, ALogP 4.53, HBA 6, HBD 2, PSA 116.43, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: IWPZSQYTMKMNRX-FLECMKQLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at UT receptor in rat aorta assessed as contraction
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1089.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1)C(=O)O
InChIKey: DQNZFFAOHDGWLA-ZOZPRDFXSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at UT receptor in rat aorta assessed as contraction
Measurement: EC50 = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 1123.37
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1)C(=O)O
InChIKey: YMTXTDLKMZAORN-FOIRLTBOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at UT receptor in rat aorta assessed as contraction
Measurement: EC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1109.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(=O)O
InChIKey: GNEFTQYXZAVGGZ-ZOZPRDFXSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at UT receptor in rat aorta assessed as contraction
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1123.37
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(=O)O
InChIKey: XTVYXWUEJZQMFI-FOIRLTBOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human recombinant UT receptor expressed in CHO-K1 cells by scintillation counting method
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1109.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N1)C(=O)O
InChIKey: YXCITLWDAKJATA-LSXPWEGASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at UT receptor in rat aorta assessed as contraction
Measurement: EC50 = 0.0195 nM (pChEMBL 10.710000038146973)
Descriptors: MW 1130.39
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N1)C(=O)O
InChIKey: IWWHDXWKVFMHKP-CZRYUMOFSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at UT receptor in rat aorta assessed as contraction
Measurement: EC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1116.36
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N1)C(=O)O
InChIKey: XDKOBNQAFOYZJU-FLECMKQLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at UT receptor in rat aorta assessed as contraction
Measurement: EC50 = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 1107.75
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N1)C(=O)O
InChIKey: KUSBBONBRNKLHF-MSYIYWSESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at UT receptor in rat aorta assessed as contraction
Measurement: EC50 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1093.73
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N1)C(=O)O
InChIKey: IUBDXYQIJVKBAW-FLECMKQLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at UT receptor in rat aorta assessed as contraction
Measurement: EC50 = 0.01259 nM (pChEMBL 10.899999618530273)
Descriptors: MW 1142.2
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N1)C(=O)O
InChIKey: ZDVQIZBVYWRTIH-MSYIYWSESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at UT receptor in rat aorta assessed as contraction
Measurement: EC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1128.17
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)N1)C(=O)O
InChIKey: JESPIILQOGPHIH-XBIUDRFSSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at UT receptor in rat aorta assessed as contraction
Measurement: EC50 = 1.072 nM (pChEMBL 8.970000267028809)
Descriptors: MW 1098.32
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N1)C(=O)O
InChIKey: YKADAIXGMVBODY-FLECMKQLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at UT receptor in rat aorta assessed as contraction
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 1118.31
Compound (SMILES): Cc1nc(Nc2ccc(CC(=O)O)cc2)nc(-c2ccc(Cl)s2)n1
InChIKey: FFCNNVPWBLBJBF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.83, ALogP 3.93, HBA 6, HBD 2, PSA 88, QED 0.72
Compound (SMILES): CC(C)c1nc(Nc2ccc(CC(=O)O)cc2)nc(-c2ccc(Cl)s2)n1
InChIKey: VZTZARIZPILSTN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 388.88, ALogP 4.75, HBA 6, HBD 2, PSA 88, QED 0.63
Compound (SMILES): CCc1nc(Nc2ccc(CC(=O)O)cc2)nc(-c2ccc(Cl)s2)n1
InChIKey: QHYCZHZMOWPWPY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 374.85, ALogP 4.19, HBA 6, HBD 2, PSA 88, QED 0.67
Compound (SMILES): CCCc1nc(Nc2ccc(CC(=O)O)cc2)nc(-c2ccc(Cl)s2)n1
InChIKey: ADCHOQAYGTVXGG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.88, ALogP 4.58, HBA 6, HBD 2, PSA 88, QED 0.62
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccc(Cl)s3)nc(C3CC3)n2)cc1
InChIKey: QXVKNAPSFPPHOO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 1489 nM (pChEMBL 5.829999923706055)
Descriptors: MW 386.86, ALogP 4.5, HBA 6, HBD 2, PSA 88, QED 0.65
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3cccc(Cl)c3)nc(C3CC3)n2)cc1
InChIKey: CJQFUKZLNADPJB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 1181 nM (pChEMBL 5.929999828338623)
Descriptors: MW 380.84, ALogP 4.44, HBA 5, HBD 2, PSA 88, QED 0.66
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccc(Cl)cc3)nc(C3CC3)n2)cc1
InChIKey: XEODLWARLLOIBQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 5611 nM (pChEMBL 5.25)
Descriptors: MW 380.84, ALogP 4.44, HBA 5, HBD 2, PSA 88, QED 0.66
Compound (SMILES): Cc1nc(Nc2ccc(CC(=O)O)cc2)nc(-c2ccco2)n1
InChIKey: VHQBUZKPUOSPOP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 22260 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.31, ALogP 2.81, HBA 6, HBD 2, PSA 101.14, QED 0.75
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3cccc(F)c3)nc(C3CC3)n2)cc1
InChIKey: VFIFVGCWAGBBAZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 2107 nM (pChEMBL 5.679999828338623)
Descriptors: MW 364.38, ALogP 3.93, HBA 5, HBD 2, PSA 88, QED 0.69
Compound (SMILES): CCc1nc(Nc2ccc(CC(=O)O)cc2)nc(-c2ccc(F)cc2)n1
InChIKey: NYCUHTHGIQZFPY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 352.37, ALogP 3.61, HBA 5, HBD 2, PSA 88, QED 0.7
Compound (SMILES): O=C(O)Cc1ccc(CNc2nc(-c3ccc(Cl)cc3)nc(C3CC3)n2)cc1
InChIKey: PPPWGCVQMNAKQA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 394.86, ALogP 4.31, HBA 5, HBD 2, PSA 88, QED 0.62
Compound (SMILES): O=C(O)Cc1ccc(CNc2nc(-c3cccc(Cl)c3)nc(C3CC3)n2)cc1
InChIKey: XVPFCANOIMFWMR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 394.86, ALogP 4.31, HBA 5, HBD 2, PSA 88, QED 0.62
Compound (SMILES): O=C(O)Cc1ccc(Oc2nc(-c3cccc(Cl)c3)nc(C3CC3)n2)cc1
InChIKey: YBHOYVMHRZSBOP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 2268 nM (pChEMBL 5.639999866485596)
Descriptors: MW 381.82, ALogP 4.49, HBA 5, HBD 1, PSA 85.2, QED 0.68
Compound (SMILES): Cc1nc(Nc2ccc(C(=O)O)cc2)nc(-c2ccc(Cl)s2)n1
InChIKey: CDUWCDYMMNSSRC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.8, ALogP 4, HBA 6, HBD 2, PSA 88, QED 0.74
Compound (SMILES): CCc1nc(Nc2ccc(C(=O)O)cc2)nc(-c2ccc(Cl)s2)n1
InChIKey: WFNMVNPOFWVWOM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 360.83, ALogP 4.26, HBA 6, HBD 2, PSA 88, QED 0.71
Compound (SMILES): CCc1nc(Nc2ccc(F)cc2)nc(-c2ccc(Cl)s2)n1
InChIKey: SGGNPTUVTKPFQO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 334.81, ALogP 4.7, HBA 5, HBD 1, PSA 50.7, QED 0.75
Compound (SMILES): CC(C)c1nc(Nc2ccc(C(=O)O)cc2)nc(-c2ccc(Cl)s2)n1
InChIKey: DZUJRAMWYSUHJU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 374.85, ALogP 4.82, HBA 6, HBD 2, PSA 88, QED 0.67
Compound (SMILES): CC(C)c1nc(Nc2ccc(F)cc2)nc(-c2ccc(Cl)s2)n1
InChIKey: SELHABDMVACUOE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 348.83, ALogP 5.26, HBA 5, HBD 1, PSA 50.7, QED 0.7
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3cccc(Cl)c3)nc(C3CC3)n2)cc1
InChIKey: HQJJTHYXAGWJCX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.81, ALogP 4.51, HBA 5, HBD 2, PSA 88, QED 0.69
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccc(Cl)cc3)nc(C3CC3)n2)cc1
InChIKey: ZRWFGBVIZLFFQF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 366.81, ALogP 4.51, HBA 5, HBD 2, PSA 88, QED 0.69
Compound (SMILES): O=C1CCC(NC2=NC(C3CC3)NC(c3cccc(Cl)c3)=N2)CN1
InChIKey: ZCFYVQURNAPQPT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 345.83, ALogP 1.65, HBA 5, HBD 3, PSA 77.88, QED 0.78
Compound (SMILES): O=C1NCCN1c1ccc(Nc2nc(-c3cccc(Cl)c3)nc(C3CC3)n2)cc1
InChIKey: LLCVVPCDYQLOKE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.88, ALogP 4.34, HBA 5, HBD 2, PSA 83.04, QED 0.66
Compound (SMILES): CCc1nc(Nc2ccc(CC(=O)O)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: LSISWCNURZLKQY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 368.82, ALogP 4.13, HBA 5, HBD 2, PSA 88, QED 0.68
Compound (SMILES): CCc1nc(Nc2ccc(C(=O)O)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: RCYLJCYBPIGHQV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 354.8, ALogP 4.2, HBA 5, HBD 2, PSA 88, QED 0.71
Compound (SMILES): CCc1nc(Nc2ccc(C#N)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: SMVBYJRCWJZOBT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 335.8, ALogP 4.37, HBA 5, HBD 1, PSA 74.49, QED 0.77
Compound (SMILES): CCc1nc(Nc2ccc(CC#N)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: LQNZLLWTKCWUTO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 349.82, ALogP 4.56, HBA 5, HBD 1, PSA 74.49, QED 0.73
Compound (SMILES): CCc1nc(Nc2ccc(-c3nnn[nH]3)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: ULENRHZGXAXFRB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 378.83, ALogP 3.68, HBA 7, HBD 2, PSA 105.16, QED 0.55
Compound (SMILES): CCc1nc(Nc2ccc(Cc3nnn[nH]3)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: DOBHPJRTDQGOOG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 392.85, ALogP 3.6, HBA 7, HBD 2, PSA 105.16, QED 0.52
Compound (SMILES): CCc1nc(Nc2ccc(NS(N)(=O)=O)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: PSVAWYNDLILVRD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 404.88, ALogP 3.11, HBA 6, HBD 3, PSA 122.89, QED 0.58
Compound (SMILES): CCc1nc(Nc2ccc(C(C)C(=O)O)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: OFISQNBGNCPVKB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 382.85, ALogP 4.69, HBA 5, HBD 2, PSA 88, QED 0.64
Compound (SMILES): CCc1nc(Nc2ccc(C(C)(C)C(=O)O)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: FTDOHRLSQMMQMF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 396.88, ALogP 4.86, HBA 5, HBD 2, PSA 88, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: SIQFAEIXTGZXDF-LBBUGJAGSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Partial agonist activity at human NMUR1 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 933.13, ALogP -1.79, HBA 10, HBD 13, PSA 375.79, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUUHFFDJYXVUIE-ZUIOIVFHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1341.5
Compound (SMILES): CC(C)C[C@H](NC(=O)CCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: GXEWWEPRKCMGJF-WPMUBMLPSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 835.06, ALogP -1.56, HBA 10, HBD 11, PSA 339.91, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCc1cccnc1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: HPJGEESDHAUUQR-SKGSPYGFSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Partial agonist activity at human NMUR1 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1018.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: VXJPSOQJNUZHDN-YJFQKBDPSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 3080.42
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccc(F)c(Cl)c1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: CCIUYVYJAAKTQZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced channel activation by FLIPR assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 547.93, ALogP 5.49, HBA 4, HBD 2, PSA 88.16, QED 0.38
Compound (SMILES): Nc1nc(Cc2ccccc2O)nc2cn(-c3ccccc3)nc12
InChIKey: ZWUYFHCLRNNJEI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 317.35, ALogP 2.69, HBA 6, HBD 2, PSA 89.85, QED 0.61
Compound (SMILES): Nc1ncnc2cn(-c3ccccc3)nc12
InChIKey: COEIPYGQWWKYSZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 211.23, ALogP 1.4, HBA 5, HBD 1, PSA 69.62, QED 0.66
Compound (SMILES): COc1ccccc1Cc1nc(N)c2nn(-c3ccccc3)cc2n1
InChIKey: OYGJIKRTCDDVRM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 331.38, ALogP 3, HBA 6, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): Nc1nc(Cc2ccccc2F)nc2cn(-c3ccccc3)nc12
InChIKey: RGBNONBGSOJVQN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 319.34, ALogP 3.13, HBA 5, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): Nc1nc(Cc2cccc(O)c2)nc2cn(-c3ccccc3)nc12
InChIKey: HBCWGZIBWZBFED-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 317.35, ALogP 2.69, HBA 6, HBD 2, PSA 89.85, QED 0.61
Compound (SMILES): Nc1nc(CCCc2ccccc2)nc2cn(-c3ccccc3)nc12
InChIKey: QXNZRRSDCMNJDB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 329.41, ALogP 3.57, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): COc1ccccc1CCCc1nc(N)c2nn(-c3ccccc3)cc2n1
InChIKey: PPZARYOCIWUJNS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 359.43, ALogP 3.58, HBA 6, HBD 1, PSA 78.85, QED 0.57
Compound (SMILES): COc1cccc(CCCc2nc(N)c3nn(-c4ccccc4)cc3n2)c1
InChIKey: ZCPXGQGRCJYMLF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 359.43, ALogP 3.58, HBA 6, HBD 1, PSA 78.85, QED 0.57
Compound (SMILES): COc1ccc(CCCc2nc(N)c3nn(-c4ccccc4)cc3n2)cc1
InChIKey: JVYZZVMFKUDDFA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 359.43, ALogP 3.58, HBA 6, HBD 1, PSA 78.85, QED 0.57
Compound (SMILES): Nc1nc(CCCc2ccccc2O)nc2cn(-c3ccccc3)nc12
InChIKey: BKWRHOCWDPOKTI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 345.41, ALogP 3.28, HBA 6, HBD 2, PSA 89.85, QED 0.58
Compound (SMILES): Nc1nc(CCCc2cccc(O)c2)nc2cn(-c3ccccc3)nc12
InChIKey: SHQKGVUFKLDRQI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 345.41, ALogP 3.28, HBA 6, HBD 2, PSA 89.85, QED 0.58
Compound (SMILES): Nc1nc(CCCc2ccc(O)cc2)nc2cn(-c3ccccc3)nc12
InChIKey: OOMFSONRFBINNP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 345.41, ALogP 3.28, HBA 6, HBD 2, PSA 89.85, QED 0.58
Compound (SMILES): Cl.O=C1CNCCCN1c1ccc(Cl)c(Cl)c1
InChIKey: GJZAPYUNMABLBD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in CHO cells after 20 mins by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 259.14, ALogP 2.32, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CC1CNCC(=O)N(c2ccc(Cl)c(Cl)c2)C1.Cl
InChIKey: MTYNQRLUWCXWLL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in CHO cells after 20 mins by scintillation counting
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 273.16, ALogP 2.57, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cl.O=C1CNCC(F)(F)CN1c1ccc(Cl)c(Cl)c1
InChIKey: OTPNPTZDWITNTA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in CHO cells after 20 mins by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 295.12, ALogP 2.56, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC1CCNCC(=O)N1c1ccc(Cl)c(Cl)c1.Cl
InChIKey: RLSDCBVRAGSYCJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in CHO cells after 20 mins by scintillation counting
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 273.16, ALogP 2.71, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC1CCN(c2ccc(Cl)c(Cl)c2)C(=O)CN1.Cl
InChIKey: LUYDHJNQCRADNJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in CHO cells after 20 mins by scintillation counting
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 273.16, ALogP 2.71, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CN1CCCN(c2ccc(Cl)c(Cl)c2)C(=O)C1.Cl
InChIKey: IYQPFLICRCNMTK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in CHO cells after 20 mins by scintillation counting
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 273.16, ALogP 2.66, HBA 2, HBD 0, PSA 23.55, QED 0.78