lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=S)[S-].[Na+]
InChIKey: VMSRVIHUFHQIAL-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 121.23, ALogP 0.76, HBA 1, HBD 1, PSA 3.24, QED 0.37
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1nc(-c2ncccn2)no1)Cc1cc(F)c(F)cc1F
InChIKey: GICQAJPKFGUIDE-WBMJQRKESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 432.41, ALogP 2.57, HBA 7, HBD 1, PSA 111.03, QED 0.6
Compound (SMILES): CC(C)(F)c1nc([C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)no1
InChIKey: RHMVNRUGRITMJY-ABAIWWIYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.4, ALogP 3.32, HBA 5, HBD 1, PSA 85.25, QED 0.58
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cc(F)cc(F)c1
InChIKey: CXFKXPAAWKFBPJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 241.28, ALogP 2.92, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: ZKFFJBXJJFDBJM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 274.19, ALogP 3.95, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: PGTPXIBBHIHMQS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells
Measurement: IC50 = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 253.77, ALogP 3.69, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: OAVGBZOFDPFGPJ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin)
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 438.49, ALogP 2.43, HBA 6, HBD 2, PSA 94.22, QED 0.48
Compound (SMILES): N[C@@H](CCN1CCC[C@H]1c1noc(-c2ccccc2)n1)Cc1ccccc1F
InChIKey: TUZOQORNQOYXQR-ICSRJNTNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 transfected in Pichia methanolica expression system after 10 mins by continuous fluorimetric assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 380.47, ALogP 3.97, HBA 5, HBD 1, PSA 68.18, QED 0.67
Compound (SMILES): N[C@@H](CCN1CCC[C@H]1c1ncn(-c2ccccc2)n1)Cc1ccccc1F
InChIKey: HJPQBIGKUTUIJQ-RXVVDRJESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 transfected in Pichia methanolica expression system after 10 mins by continuous fluorimetric assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 379.48, ALogP 3.5, HBA 5, HBD 1, PSA 59.97, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1nc(C2(C(F)(F)F)CC2)no1)Cc1cc(F)c(F)cc1F
InChIKey: ZZLPVDNDSHNNIW-ABAIWWIYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.39, ALogP 3.7, HBA 5, HBD 1, PSA 85.25, QED 0.52
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1nc(N2CCOCC2)no1)Cc1cc(F)c(F)cc1F
InChIKey: BMEZKLJURVSDDT-DYVFJYSZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 439.44, ALogP 1.95, HBA 7, HBD 1, PSA 97.72, QED 0.69
Compound (SMILES): N[C@@H](CCN1CCC[C@H]1c1nnc(-c2ccccc2)o1)Cc1ccccc1F
InChIKey: XXJSSDKJRNQGMN-ICSRJNTNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 transfected in Pichia methanolica expression system after 10 mins by continuous fluorimetric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 380.47, ALogP 3.97, HBA 5, HBD 1, PSA 68.18, QED 0.67
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1nc(N2CCCC2)no1)Cc1cc(F)c(F)cc1F
InChIKey: BPSHDIZUKOWGSF-DYVFJYSZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 423.44, ALogP 2.71, HBA 6, HBD 1, PSA 88.49, QED 0.72
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1nc(-c2ncc(F)cc2F)no1)Cc1cc(F)c(F)cc1F
InChIKey: ZANLSOZQTSYTOA-PXAZEXFGSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 467.4, ALogP 3.45, HBA 6, HBD 1, PSA 98.14, QED 0.44
Compound (SMILES): CC(C(=O)c1cccc(Cl)c1)N(C)C(C)(C)C
InChIKey: BJLKZFUZNNATGZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 253.77, ALogP 3.64, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CC(C(=O)c1cccc(Cl)c1)N(C)C
InChIKey: UYZAXUWVJGHEFL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 211.69, ALogP 2.47, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): Cc1ccc(OCCN(Cc2ccc(C(=O)NO)cc2)c2ncc(-c3ccc(C)cc3)s2)cc1
InChIKey: ZURLFGLAIMUBQN-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant his tagged HDAC4 expressed in baculovirus
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 473.6, ALogP 5.63, HBA 6, HBD 2, PSA 74.69, QED 0.24
Compound (SMILES): N[C@@H](CCN1CCC[C@H]1c1nc(-c2ccccc2)co1)Cc1ccccc1F
InChIKey: FMBSIBZLTQGXGT-UGKGYDQZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 transfected in Pichia methanolica expression system after 10 mins by continuous fluorimetric assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 379.48, ALogP 4.58, HBA 4, HBD 1, PSA 55.29, QED 0.65
Compound (SMILES): CCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: PREYWAJYVTVVPE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells
Measurement: Ki = 1171 nM (pChEMBL 5.929999828338623)
Descriptors: MW 267.8, ALogP 4.08, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CCCCCc1ccc(-c2cc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@@H]4F)c(=O)nc3o2)cc1
InChIKey: SCFMLLXYJTVSKF-RCLSDMTESA-N
Target: Thymidine kinase (SINGLE PROTEIN), Varicella-zoster virus
UniProt: P0C0E6
Assay: Displacement of [CH3-3H]deoxythymidine from Varicella zoster virus recombinant thymidine kinase after 30 mins
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 416.45, ALogP 2.98, HBA 7, HBD 2, PSA 97.72, QED 0.57
Compound (SMILES): N[C@@H](CCN1CCC[C@H]1c1ccn(-c2ccccc2)n1)Cc1ccccc1F
InChIKey: ZVPRRHXYXNCDIG-CVDCTZTESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 transfected in Pichia methanolica expression system after 10 mins by continuous fluorimetric assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 378.5, ALogP 4.11, HBA 4, HBD 1, PSA 47.08, QED 0.67
Compound (SMILES): CCCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: WSLDIWPVDFGUNH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 281.83, ALogP 4.47, HBA 2, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CCCCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: OROOSQVGDDDAFY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 295.85, ALogP 4.86, HBA 2, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): CCCCCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: HHZNTCLXZVSLGW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells
Measurement: Ki = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 309.88, ALogP 5.25, HBA 2, HBD 1, PSA 29.1, QED 0.52
Compound (SMILES): CC(C)CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: WEKVVEUCXILQOT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 281.83, ALogP 4.33, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CN(C)CCCn1cc(C2=C(c3cccc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: OCPILGAGUGFNJE-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by SPA
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 423.52, ALogP 4.31, HBA 4, HBD 1, PSA 54.34, QED 0.47
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1nc(N2CCOCC2)nc2ccccc12
InChIKey: GPDVHOTUPZYYBA-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by SPA
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 425.45, ALogP 2.51, HBA 6, HBD 2, PSA 100.21, QED 0.49
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1noc(C2CC2)n1)Cc1cc(F)c(F)cc1F
InChIKey: LNCLRHFSVFDSNS-WBMJQRKESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 394.4, ALogP 2.99, HBA 5, HBD 1, PSA 85.25, QED 0.76
Compound (SMILES): CCN(CC)C(C)C(=O)c1cccc(Cl)c1
InChIKey: TZRAZPTWNAPWGU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells
Measurement: Ki = 2214 nM (pChEMBL 5.659999847412109)
Descriptors: MW 239.75, ALogP 3.25, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CC(C(=O)c1cccc(Cl)c1)N1CCCCC1
InChIKey: LOWDJVQAZMFOLZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 251.76, ALogP 3.4, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccs1
InChIKey: JBABGZDZOMSKLX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 211.33, ALogP 2.71, HBA 3, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CN(C)CCCn1cc(C2=C(c3n[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XIYBTJNOANAUDQ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by SPA
Measurement: IC50 > 315 nM (pChEMBL 6.501999855041504)
Descriptors: MW 413.48, ALogP 3.04, HBA 5, HBD 2, PSA 83.02, QED 0.48
Compound (SMILES): CC1(c2nc([C@@H]3CCCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)no2)COC1
InChIKey: HNAHCIZSOVEPDF-WBMJQRKESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 424.42, ALogP 2.4, HBA 6, HBD 1, PSA 94.48, QED 0.72
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1ncn(-c2ccccn2)n1)Cc1cc(F)c(F)cc1F
InChIKey: BWJNQFMUCOKOSY-KDOFPFPSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 transfected in Pichia methanolica expression system after 10 mins by continuous fluorimetric assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 430.43, ALogP 2.7, HBA 6, HBD 1, PSA 89.93, QED 0.61
Compound (SMILES): CC(C)(C)NC(CCC1CCCCC1)C(=O)c1cccc(Cl)c1
InChIKey: VEOJUGKGLUEXTM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 335.92, ALogP 5.64, HBA 2, HBD 1, PSA 29.1, QED 0.68
Compound (SMILES): CCCNC(C)C(=O)c1cccc(Cl)c1
InChIKey: PJSOCXYIJJIWHO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT-mediated dopamine uptake in rat synaptosomes
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 225.72, ALogP 2.91, HBA 2, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CC(CNC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: SYMAJWVHHBJSJV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 253.77, ALogP 3.55, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC1C(=O)c2cc(Cl)ccc2CN1C(C)(C)C
InChIKey: FKPMMRLETAKLGP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 251.76, ALogP 3.53, HBA 2, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CN(C)CCCn1cc(C2=C(c3csc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XRZURBBBXNHUNO-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta1 by SPA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 429.55, ALogP 4.37, HBA 5, HBD 1, PSA 54.34, QED 0.46
Compound (SMILES): CS(=O)(=O)N1CC(c2noc([C@@H]3CCCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)n2)C1
InChIKey: PVNYXURJZQIDKR-DYVFJYSZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 487.5, ALogP 1.47, HBA 7, HBD 1, PSA 122.63, QED 0.59
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1noc(C2(C(F)(F)F)CC2)n1)Cc1cc(F)c(F)cc1F
InChIKey: UYZZZJUQEBZGOB-ABAIWWIYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 462.39, ALogP 3.7, HBA 5, HBD 1, PSA 85.25, QED 0.52
Compound (SMILES): CC(C)(C)c1nc([C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)no1
InChIKey: CTGVIKGUYZKZSY-WBMJQRKESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 410.44, ALogP 3.41, HBA 5, HBD 1, PSA 85.25, QED 0.76
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccccc1
InChIKey: JQNSRSIGKZYQAA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 205.3, ALogP 2.65, HBA 2, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): CN(C)CCOc1cccc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1
InChIKey: QEPARSUKSLKMMO-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta1 by SPA
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 375.43, ALogP 2.68, HBA 4, HBD 2, PSA 74.43, QED 0.65
Compound (SMILES): N[C@@H](CCN1CCC[C@H]1c1cn(-c2ccccc2)nn1)Cc1ccccc1F
InChIKey: IZYYZJKVGZQUHX-AVRDEDQJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 transfected in Pichia methanolica expression system after 10 mins by continuous fluorimetric assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 379.48, ALogP 3.5, HBA 5, HBD 1, PSA 59.97, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1noc(C2(O)CC2)n1)Cc1cc(F)c(F)cc1F
InChIKey: UFOUOZLCONEXPR-ABAIWWIYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 410.4, ALogP 2.09, HBA 6, HBD 2, PSA 105.48, QED 0.71
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(F)c1
InChIKey: CCGVLNAUEKVICK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 223.29, ALogP 2.79, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(Br)c1
InChIKey: GIDJZDYNVHMFAH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 284.2, ALogP 3.41, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CC(C)NC(C)C(=O)c1cccc(Cl)c1
InChIKey: WHPARCHZPIKXEX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 225.72, ALogP 2.91, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1nc(C2CC2)no1)Cc1cc(F)c(F)cc1F
InChIKey: JOSJTWXTBHJAHS-WBMJQRKESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 394.4, ALogP 2.99, HBA 5, HBD 1, PSA 85.25, QED 0.76
Compound (SMILES): CC(=O)N1CC(c2noc([C@@H]3CCCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)n2)C1
InChIKey: KNOTZXIQSRQETG-KDOFPFPSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 451.45, ALogP 2.06, HBA 6, HBD 1, PSA 105.56, QED 0.67
Compound (SMILES): CC(NC1CC1)C(=O)c1cccc(Cl)c1
InChIKey: YKOZIWZLLJVPPD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 223.7, ALogP 2.66, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CC(C)(C)NC1CCc2ccc(Cl)cc2C1=O
InChIKey: UAAZALAKZAQQRJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 251.76, ALogP 3.23, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): C#Cn1c(C#CCCO)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: LHMYNTWGCNBNLQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 331.35, ALogP 2.92, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): CCCCCc1ccc(-c2cc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4F)c(=O)nc3o2)cc1
InChIKey: SCFMLLXYJTVSKF-ANTGDGSKSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Varicella-zoster virus
UniProt: P0C0E6
Assay: Displacement of [CH3-3H]deoxythymidine from Varicella zoster virus recombinant thymidine kinase after 30 mins
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 416.45, ALogP 2.98, HBA 7, HBD 2, PSA 97.72, QED 0.57
Compound (SMILES): CCCCCc1ccc(-c2cc3cn([C@@H]4O[C@H](CO)[C@@H](O)C4(F)F)c(=O)nc3o2)cc1
InChIKey: RKFINRWMSNTYRX-QWFCFKBJSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Varicella-zoster virus
UniProt: P0C0E6
Assay: Displacement of [CH3-3H]deoxythymidine from Varicella zoster virus recombinant thymidine kinase after 30 mins
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 434.44, ALogP 3.28, HBA 7, HBD 2, PSA 97.72, QED 0.55
Compound (SMILES): CC(NC1CCC1)C(=O)c1cccc(Cl)c1
InChIKey: HKOVZQZDXNHYOJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 237.73, ALogP 3.05, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): OCCc1cc(Cl)n2c(-c3ccncc3)c(-c3ccc(F)cc3)nc2c1
InChIKey: BTVZYVFJLRSSCW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by FRET assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 367.81, ALogP 4.39, HBA 4, HBD 1, PSA 50.42, QED 0.54
Compound (SMILES): Cc1cccc(C(=O)C(C)NC(C)(C)C)c1
InChIKey: YDGOUEKZXBLUDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 219.33, ALogP 2.95, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc(Cl)c1
InChIKey: RPHSTODYKZLNFU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 251.76, ALogP 3.44, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1noc(C2(F)CC2)n1)Cc1cc(F)c(F)cc1F
InChIKey: IBCCTHCYTJUQQX-ABAIWWIYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.39, ALogP 3.07, HBA 5, HBD 1, PSA 85.25, QED 0.58
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(Cl)cc1
InChIKey: IELBAACIVCODPI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(Br)cc1
InChIKey: QYLKSFXBRALDIS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 284.2, ALogP 3.41, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)C(C)NC(C)(C)C)cc1
InChIKey: BMWDQBTXNBGORC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 219.33, ALogP 2.95, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: JYBXLCIZWPNCMU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 288.22, ALogP 4.34, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): N[C@@H](CCN1CCC[C@H]1CNC(=O)c1ccccc1)Cc1ccccc1F
InChIKey: BZWGYVRRYSOVGM-PMACEKPBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 transfected in Pichia methanolica expression system after 10 mins by continuous fluorimetric assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 369.48, ALogP 2.98, HBA 3, HBD 2, PSA 58.36, QED 0.75
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1nc(-c2ccccn2)no1)Cc1cc(F)c(F)cc1F
InChIKey: AQFAIYNCQTYWSQ-ACJLOTCBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 431.42, ALogP 3.17, HBA 6, HBD 1, PSA 98.14, QED 0.6
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1nc(-c2cnccn2)no1)Cc1cc(F)c(F)cc1F
InChIKey: DRUXRRHZZFHBIA-PXAZEXFGSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 432.41, ALogP 2.57, HBA 7, HBD 1, PSA 111.03, QED 0.6
Compound (SMILES): Cc1cc(Br)c(-c2ccc(/C=C3\NC(=S)NC3=O)o2)cc1C
InChIKey: AHHKOSLMCOJMHO-QPEQYQDCSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant vaccina H1-related phosphatase expressed in Escherichia coli by Michaelis-Menten kinetic studies
Measurement: Ki = 3190 nM (pChEMBL 5.5)
Descriptors: MW 377.26, ALogP 3.67, HBA 3, HBD 2, PSA 54.27, QED 0.62
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NC(=O)CCN)cc3)nc21
InChIKey: BYRBUVTUGSOTSC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant C-Kit
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 483.36, ALogP 4.33, HBA 7, HBD 3, PSA 114.93, QED 0.38
Compound (SMILES): CCCc1ccccc1C(C)OC1=NCCN1
InChIKey: CKZOGIXOGHVXNW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human alpha2A adrenoceptor expressed in CHO cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 232.33, ALogP 2.68, HBA 3, HBD 1, PSA 33.62, QED 0.87
Compound (SMILES): CC(OC1=NCCN1)c1ccccc1C1CC1
InChIKey: BGPHEWUAKSHOBD-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human alpha2A adrenoceptor expressed in CHO cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 230.31, ALogP 2.6, HBA 3, HBD 1, PSA 33.62, QED 0.87
Compound (SMILES): Cc1ccccc1COC1=NCCN1
InChIKey: LGTDYALRCIBCMI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human alpha2A adrenoceptor expressed in CHO cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 190.25, ALogP 1.47, HBA 3, HBD 1, PSA 33.62, QED 0.77
Compound (SMILES): O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc[nH]1
InChIKey: RRKQGAUZSZJACE-WQLSENKSSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant vaccina H1-related phosphatase expressed in Escherichia coli by Michaelis-Menten kinetic studies
Measurement: Ki = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 331.78, ALogP 2.5, HBA 3, HBD 2, PSA 65.2, QED 0.5
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NCC(O)CO)cc3)nc21
InChIKey: XCYATSRJUCZIJR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant C-Kit
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 486.36, ALogP 3.81, HBA 8, HBD 4, PSA 112.3, QED 0.31
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc3)nc21
InChIKey: APGJWCRRERWKDQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant C-Kit
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 583.48, ALogP 5.9, HBA 8, HBD 3, PSA 127.24, QED 0.25
Compound (SMILES): CCCc1ccccc1COC1=NCCN1
InChIKey: XBWFPEVESQMIBM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human alpha2A adrenoceptor expressed in CHO cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 218.3, ALogP 2.11, HBA 3, HBD 1, PSA 33.62, QED 0.84
Compound (SMILES): O=S(=O)(O)CCN1N/C(=C/C=C/c2ccccc2)SC1=S
InChIKey: COWFXXBORYEJQI-JHLWKMQHSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant vaccina H1-related phosphatase expressed in Escherichia coli by Michaelis-Menten kinetic studies
Measurement: Ki = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 342.47, ALogP 2.27, HBA 5, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: ZDENYKJDBBSGDF-JWGURIENSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant vaccina H1-related phosphatase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 620.76, ALogP 2.65, HBA 10, HBD 1, PSA 139.11, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: RVAYDOBTYXPXGZ-JQIJEIRASA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Colorimetric assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957, AID1958, AID1992, AID2074, AID2082, AID2083]
Measurement: Ki  1760 nM (pChEMBL 5.754000186920166)
Descriptors: MW 451.44, ALogP 6.31, HBA 6, HBD 1, PSA 111.41, QED 0.18
Compound (SMILES): O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCCCC3)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: CULPOYNTOOOYIX-QJOMJCCJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR Fluorescence HePTP Assay for Selectivity Study of VHR1 Inhibitors using DiFMUP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1661, AID1992, AID2004]
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 618.78, ALogP 3.8, HBA 9, HBD 1, PSA 129.88, QED 0.23
Compound (SMILES): CCc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIKey: SQXJLEVGNHLDCC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant C-Kit
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.32, ALogP 5.61, HBA 5, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCS(=O)(=O)O)C2=O)cc1
InChIKey: XEFPJRJQIDICJP-UYRXBGFRSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Fluorescence Assay for VHR1 Inhibitors using DiFMUP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004]
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 485.61, ALogP 3.94, HBA 7, HBD 1, PSA 92.5, QED 0.32
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(COCC(O)CO)c3)nc21
InChIKey: XWTBASUJPOEBBZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant C-Kit
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 501.37, ALogP 3.92, HBA 8, HBD 3, PSA 109.5, QED 0.34
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(N)c3)nc21
InChIKey: LPJDSINAEJVSNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl after 30 mins
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 412.28, ALogP 4.63, HBA 6, HBD 2, PSA 85.83, QED 0.48
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(I)o3)C(=O)NC2=S)cc1
InChIKey: HTXVNXQQRNJKBM-XYOKQWHBSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Colorimetric assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957, AID1958, AID1992, AID2074, AID2082, AID2083]
Measurement: Ki  4440 nM (pChEMBL 5.353000164031982)
Descriptors: MW 454.25, ALogP 2.72, HBA 5, HBD 1, PSA 71.78, QED 0.33
Compound (SMILES): O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(Br)o1
InChIKey: MSFOBAQDGURNHZ-YRNVUSSQSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Colorimetric assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957, AID1958, AID1992, AID2074, AID2082, AID2083]
Measurement: Ki  12100 nM (pChEMBL 4.916999816894531)
Descriptors: MW 395.21, ALogP 3.01, HBA 4, HBD 1, PSA 62.55, QED 0.48
Compound (SMILES): O=C1C(Cl)=C/C(=N\S(=O)(=O)c2ccc(Cl)cc2)C(Cl)=C1Cl
InChIKey: JIXMIXHCFSEFHF-RQZCQDPDSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Colorimetric assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957, AID1958, AID1992, AID2074, AID2082, AID2083]
Measurement: Ki  13400 nM (pChEMBL 4.873000144958496)
Descriptors: MW 385.06, ALogP 3.86, HBA 3, HBD 0, PSA 63.57, QED 0.73
Compound (SMILES): O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: UEMVHDDFBLKUGI-XYGWBWBKSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant vaccina H1-related phosphatase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 612.15, ALogP 5.86, HBA 8, HBD 1, PSA 101.73, QED 0.14
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCS(=O)(=O)O)C2=O)cc1
InChIKey: WHBGBEVNCRHNNL-UYRXBGFRSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Fluorescence Assay for VHR1 Inhibitors using DiFMUP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004]
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 501.61, ALogP 3.64, HBA 8, HBD 1, PSA 101.73, QED 0.3
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)OC3CCCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: ZCZTZVPBSNLMBA-IFDXBLLESA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 50400 nM (pChEMBL 4.300000190734863)
Descriptors: MW 554.86, ALogP 7.85, HBA 4, HBD 2, PSA 66.76, QED 0.27
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)OCCCCCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: SPZNWKJJCXRWCM-IFDXBLLESA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 69100 nM (pChEMBL 4.159999847412109)
Descriptors: MW 556.87, ALogP 8.1, HBA 4, HBD 2, PSA 66.76, QED 0.18
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)OCCN(CCCCCCNC(C)=O)C(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: RWKMDMFSNLDYPY-GPQIVIHGSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 96600 nM (pChEMBL 4.010000228881836)
Descriptors: MW 783.1, ALogP 8.21, HBA 8, HBD 1, PSA 128.31, QED 0.08
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)OCCCCCCOC(=O)c3ccccc3C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: FCCRIGBGOVOALM-OIELFVKLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 69200 nM (pChEMBL 4.159999847412109)
Descriptors: MW 805.06, ALogP 9.78, HBA 9, HBD 1, PSA 142.5, QED 0.08
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)OCC#CCOC(=O)CCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: PLORNXDFDISUOG-ZEYKDABHSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 94500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 724.93, ALogP 7.07, HBA 9, HBD 1, PSA 142.5, QED 0.11
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: UXWQFYSWWYMTDY-XMBPCNHESA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 67700 nM (pChEMBL 4.170000076293945)
Descriptors: MW 529.76, ALogP 5.18, HBA 4, HBD 4, PSA 106.86, QED 0.37
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: WHFFLTBLINFQTB-MNNYUTRSSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 690.97, ALogP 5.99, HBA 6, HBD 4, PSA 124.96, QED 0.19
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCN)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: JXXHXJGKRDUIQN-BZMYQMPQSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 612.9, ALogP 6.58, HBA 6, HBD 2, PSA 107.72, QED 0.18
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCN)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: YWCDQKUFVSUSAU-RAUXRALFSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 654.98, ALogP 7.75, HBA 6, HBD 2, PSA 107.72, QED 0.13
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCN(CC)CC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: AGFCBWUUKGEWCY-AGJOCRBUSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 72800 nM (pChEMBL 4.139999866485596)
Descriptors: MW 669, ALogP 7.97, HBA 6, HBD 1, PSA 84.94, QED 0.14
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCN(CC)CC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: URBHNUAIOZMJSR-ZCGFJQMFSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 55600 nM (pChEMBL 4.25)
Descriptors: MW 711.08, ALogP 9.14, HBA 6, HBD 1, PSA 84.94, QED 0.11
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCNCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: VFLYFNSVXVJAJC-PZFXBPFESA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 683.03, ALogP 8.41, HBA 6, HBD 2, PSA 93.73, QED 0.12
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCNC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: YYVTTWHVEWOBEK-PZFXBPFESA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 697.01, ALogP 7.93, HBA 6, HBD 2, PSA 110.8, QED 0.12
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCN)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: IKUGOBIYIXTOAZ-PHANLVRGSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 528.82, ALogP 5.44, HBA 4, HBD 4, PSA 95.58, QED 0.27
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCN)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: YXKRPQHQRDWCHD-IFDXBLLESA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 570.9, ALogP 6.61, HBA 4, HBD 4, PSA 95.58, QED 0.19
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCNC(=O)/C=C/C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: NZLYSYYMSCWCHI-GDOXRZMMSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 54800 nM (pChEMBL 4.260000228881836)
Descriptors: MW 753.03, ALogP 7.55, HBA 7, HBD 3, PSA 148.1, QED 0.07
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(COC(=O)C(=O)NCCCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(=O)NCCCC)[C@@](C)(COC(=O)C(=O)NCCCC)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: DPXBKCTYOWPCPM-JFFWHCDNSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 840.16, ALogP 7.37, HBA 9, HBD 3, PSA 166.2, QED 0.05
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(COC(=O)C(=O)NC(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(=O)NC(C)C)[C@@](C)(COC(=O)C(=O)NC(C)C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: QSIMEZHVUSQKSF-JACZWBQWSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 798.08, ALogP 6.2, HBA 9, HBD 3, PSA 166.2, QED 0.11
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)[C@@](C)(COC(=O)CCC(=O)O)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: MQLDKJGBJRVIQA-ZVIGDAMSSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 97800 nM (pChEMBL 4.010000228881836)
Descriptors: MW 758.95, ALogP 7.22, HBA 9, HBD 3, PSA 190.8, QED 0.09
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIKey: XCIWPOBMQAYXJN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant C-Kit
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.32, ALogP 5, HBA 6, HBD 2, PSA 88.91, QED 0.45
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CCO)cc3)nc21
InChIKey: HTZNZEKPDCTESZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant C-Kit
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.32, ALogP 4.58, HBA 6, HBD 2, PSA 80.04, QED 0.47