lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cnc2c(NCc3nnc4ccc(-c5cc(C)ns5)nn34)ccnc2c1
InChIKey: QMWKLCXWSJTEFT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.46, ALogP 3.12, HBA 10, HBD 1, PSA 103.01, QED 0.48
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5cc(C)ns5)nn34)ccnc2c1
InChIKey: DQDNVYJAOVRUOQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes preincubated with NADPH
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 404.46, ALogP 3.69, HBA 9, HBD 0, PSA 87.32, QED 0.44
Compound (SMILES): COC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc(C)c1C
InChIKey: QWJLSBVZIPARSG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2B receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.41, ALogP 1.65, HBA 7, HBD 3, PSA 108.35, QED 0.72
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc(C)c1C
InChIKey: BDVUQICGEYYKJS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2A receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine glycine induced-current by voltage clamp recording method
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 355.44, ALogP 2.04, HBA 7, HBD 3, PSA 108.35, QED 0.7
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC(=O)CC1SC(=N)NC1=O
InChIKey: APXUQHGXSMWLMY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2B receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 355.44, ALogP 1.98, HBA 7, HBD 3, PSA 108.35, QED 0.68
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCCC2
InChIKey: LIWVOYWWTWAULV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2B receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 381.48, ALogP 2.3, HBA 7, HBD 3, PSA 108.35, QED 0.68
Compound (SMILES): CN(C)CCOc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc2c1
InChIKey: CVCIQKJLZNEUAZ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha by SPA
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 425.49, ALogP 3.83, HBA 4, HBD 2, PSA 74.43, QED 0.46
Compound (SMILES): CC(C)(C)c1noc([C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)n1
InChIKey: CRRAGSMZDXBBKM-WBMJQRKESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus system after 30 mins by continuous fluorescent assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
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)c1ccc(F)c(F)c1
InChIKey: JRPWUGPYWRJACU-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 > 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)c1ccc(Cl)c(Cl)c1
InChIKey: MXUDEADPGZWZCH-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 274.19, ALogP 3.95, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CN1CCN(c2cccc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: QMYFYCSCELQGHP-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by SPA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 386.46, ALogP 2.49, HBA 4, HBD 2, PSA 68.44, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1nc(CC2CC2)no1)Cc1cc(F)c(F)cc1F
InChIKey: LCIPSMFLXUMDMO-DYVFJYSZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus system after 30 mins by continuous fluorescent assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 408.42, ALogP 3.06, HBA 5, HBD 1, PSA 85.25, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)C(C)NC(C)(C)C)cc1Cl
InChIKey: ABPSWEJOHYDZDP-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 253.77, ALogP 3.61, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cc1cc(C(=O)C(C)NC(C)(C)C)ccc1Br
InChIKey: PFEJBPNFLAFPKN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from cloned human SERT expressed in HEK293 cells
Measurement: Ki = 1215 nM (pChEMBL 5.920000076293945)
Descriptors: MW 298.22, ALogP 3.72, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: VBQDZZHUUPHQGQ-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 302.24, ALogP 4.73, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CN1CCN(c2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3c2)CC1
InChIKey: IDSZLHFEKAUIOL-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by SPA
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 436.52, ALogP 3.64, HBA 4, HBD 2, PSA 68.44, QED 0.48
Compound (SMILES): CN(C)C(=S)[S-].[Na+]
InChIKey: VMSRVIHUFHQIAL-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 714 nM (pChEMBL 6.150000095367432)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus system after 30 mins by continuous fluorescent assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus system after 30 mins by continuous fluorescent assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells
Measurement: Ki = 5660 nM (pChEMBL 5.25)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
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: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: Inhibition of PKCnu (unknown origin) by IMAP kinase assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 438.49, ALogP 2.43, HBA 6, HBD 2, PSA 94.22, QED 0.48
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus system after 30 mins by continuous fluorescent assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus system after 30 mins by continuous fluorescent assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 439.44, ALogP 1.95, HBA 7, HBD 1, PSA 97.72, QED 0.69
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus system after 30 mins by continuous fluorescent assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus system after 30 mins by continuous fluorescent assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
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: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 211.69, ALogP 2.47, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: PREYWAJYVTVVPE-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 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 267.8, ALogP 4.08, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CCCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: WSLDIWPVDFGUNH-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 = 69 nM (pChEMBL 7.159999847412109)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells
Measurement: Ki = 709 nM (pChEMBL 6.150000095367432)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
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: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
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 beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta1 by SPA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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 theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by SPA
Measurement: IC50 = 1382 nM (pChEMBL 5.860000133514404)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus system after 30 mins by continuous fluorescent assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from cloned human SERT expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
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 delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta 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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus system after 30 mins by continuous fluorescent assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 424.42, ALogP 2.4, HBA 6, HBD 1, PSA 94.48, QED 0.72
Compound (SMILES): CC(C)(C)NC(CCC1CCCCC1)C(=O)c1cccc(Cl)c1
InChIKey: VEOJUGKGLUEXTM-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 > 10000 nM (pChEMBL 5)
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 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 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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from cloned human DAT 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 theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by SPA
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus system after 30 mins by continuous fluorescent assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus system after 30 mins by continuous fluorescent assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus system after 30 mins by continuous fluorescent assay
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
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 theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by SPA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 375.43, ALogP 2.68, HBA 4, HBD 2, PSA 74.43, QED 0.65
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus system after 30 mins by continuous fluorescent assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
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: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
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; 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 = 13 nM (pChEMBL 7.889999866485596)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from cloned human SERT expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus system after 30 mins by continuous fluorescent assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus system after 30 mins by continuous fluorescent assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from cloned human DAT 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 kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 by FRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 331.35, ALogP 2.92, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): CC(NC1CCC1)C(=O)c1cccc(Cl)c1
InChIKey: HKOVZQZDXNHYOJ-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 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 237.73, ALogP 3.05, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cc1cccc(C(=O)C(C)NC(C)(C)C)c1
InChIKey: YDGOUEKZXBLUDG-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 = 17 nM (pChEMBL 7.769999980926514)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus system after 30 mins by continuous fluorescent assay
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; 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 = 18 nM (pChEMBL 7.75)
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; 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 = 13 nM (pChEMBL 7.889999866485596)
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; 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 = 16 nM (pChEMBL 7.800000190734863)
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; 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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 288.22, ALogP 4.34, HBA 2, HBD 1, PSA 29.1, QED 0.83
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus system after 30 mins by continuous fluorescent assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus system after 30 mins by continuous fluorescent assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 432.41, ALogP 2.57, HBA 7, HBD 1, PSA 111.03, QED 0.6
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NC(=O)CCN)cc3)nc21
InChIKey: BYRBUVTUGSOTSC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human Alpha-2C adrenoceptor expressed in CHO cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
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-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human Alpha-2C adrenoceptor expressed in CHO cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
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-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human Alpha-2C adrenoceptor expressed in CHO cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 190.25, ALogP 1.47, HBA 3, HBD 1, PSA 33.62, QED 0.77
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NCC(O)CO)cc3)nc21
InChIKey: XCYATSRJUCZIJR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
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: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
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-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human Alpha-2C adrenoceptor expressed in CHO cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 218.3, ALogP 2.11, HBA 3, HBD 1, PSA 33.62, QED 0.84
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: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant vaccina H1-related phosphatase
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
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: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 425.32, ALogP 5.61, HBA 5, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(COCC(O)CO)c3)nc21
InChIKey: XWTBASUJPOEBBZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 412.28, ALogP 4.63, HBA 6, HBD 2, PSA 85.83, QED 0.48
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: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of recombinant CD45
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 612.15, ALogP 5.86, HBA 8, HBD 1, PSA 101.73, QED 0.14
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIKey: XCIWPOBMQAYXJN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
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: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 441.32, ALogP 4.58, HBA 6, HBD 2, PSA 80.04, QED 0.47
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N)cc3)nc21
InChIKey: SATMQUWVFQUXMV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 412.28, ALogP 4.63, HBA 6, HBD 2, PSA 85.83, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: TUXQTYDDHNAJKZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 454.32, ALogP 5, HBA 6, HBD 2, PSA 88.91, QED 0.45
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cn3)o2)c1
InChIKey: UJCGINKTRBXMAN-VXLYETTFSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: Fluorescence Polarization Dose Response Assay for TR3-Based Bcl-B Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1240, 748, 432 ]
Measurement: EC50 = 9640 nM (pChEMBL 5.019999980926514)
Descriptors: MW 352.31, ALogP 3.39, HBA 7, HBD 2, PSA 130.86, QED 0.39
Compound (SMILES): O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: WILPFKVTYXJQQV-XYGWBWBKSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of recombinant MKP1
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 612.15, ALogP 5.86, HBA 8, HBD 1, PSA 101.73, QED 0.14
Compound (SMILES): O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: BKKZXYQHBNATKO-UQQQWYQISA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant vaccina H1-related phosphatase
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 577.71, ALogP 5.21, HBA 8, HBD 1, PSA 101.73, QED 0.16
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)nc21
InChIKey: APPAUNZXIPSWAS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 575.41, ALogP 2.22, HBA 11, HBD 5, PSA 159.19, QED 0.23
Compound (SMILES): CN1CCN(C(=O)c2ccc(Nc3ncc4cc(-c5c(Cl)cccc5Cl)c(=O)n(C)c4n3)cc2)CC1
InChIKey: KNXQEJUJQOZAKP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 523.42, ALogP 4.43, HBA 7, HBD 1, PSA 83.36, QED 0.43
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(I)cc3)nc21
InChIKey: OKPRPWYLQUKXFE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 523.16, ALogP 5.65, HBA 5, HBD 1, PSA 59.81, QED 0.35
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NC(=O)CCl)cc3)nc21
InChIKey: XOVYHZSDUHWRJV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFR
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 488.76, ALogP 5.22, HBA 6, HBD 2, PSA 88.91, QED 0.38
Compound (SMILES): COc1ccc(OC)c2c1C(=O)c1ccccc1C2=O
InChIKey: HWHFKYJAAJPFQF-UHFFFAOYSA-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  3070 nM (pChEMBL 5.513000011444092)
Descriptors: MW 268.27, ALogP 2.48, HBA 4, HBD 0, PSA 52.6, QED 0.72
Compound (SMILES): O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: YSZRDGCESQUOBE-XYGWBWBKSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of recombinant CD45
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 595.7, ALogP 5.35, HBA 8, HBD 1, PSA 101.73, QED 0.16
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccc(F)cc5)cc4F)c3s2)c1
InChIKey: WBEVSLNQXYPTEA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-met autophosphorylation expressed in HEK293T cells after 150 mins by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 533.56, ALogP 6.22, HBA 7, HBD 2, PSA 98.14, QED 0.23
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5OC)cc4F)c3s2)c1
InChIKey: WCHXVWBCCCSTPJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-met autophosphorylation expressed in HEK293T cells after 150 mins by ELISA
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 545.6, ALogP 6.09, HBA 8, HBD 2, PSA 107.37, QED 0.22
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5C(F)(F)F)cc4F)c3s2)c1
InChIKey: XHYQGPMEHCDPLG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-met autophosphorylation expressed in HEK293T cells after 150 mins by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 583.57, ALogP 7.1, HBA 7, HBD 2, PSA 98.14, QED 0.15
Compound (SMILES): CCc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: OHRKRXVNXLWIQW-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 transfected in COS-7 cells assessed as AMG uptake after 2 hrs by scintillation counting
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 420.89, ALogP 1.65, HBA 6, HBD 4, PSA 99.38, QED 0.6
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)NC5CCCCC5)cc4F)c3s2)c1
InChIKey: AROLGHDKPPHEQG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-met autophosphorylation expressed in HEK293T cells after 150 mins by ELISA
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 521.62, ALogP 5.89, HBA 7, HBD 2, PSA 98.14, QED 0.28
Compound (SMILES): Cn1cnc(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1
InChIKey: SUYDWRHGHAJQHG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-met autophosphorylation expressed in HEK293T cells after 150 mins by ELISA
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 529.55, ALogP 5.16, HBA 8, HBD 2, PSA 115.21, QED 0.21
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3cncc(C(N)=O)c3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: IBABQVTVKGTVDW-QHCPKHFHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 559.63, ALogP 2.44, HBA 6, HBD 3, PSA 163.23, QED 0.31
Compound (SMILES): O=C(CC(=O)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCCC4)sc23)c(F)c1)Nc1ccccc1
InChIKey: QMEPZWHCBROEIB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-met autophosphorylation expressed in HEK293T cells after 150 mins by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 518.57, ALogP 5.43, HBA 6, HBD 2, PSA 100.63, QED 0.32
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5F)cc4F)c3s2)c1
InChIKey: PNZXGVDDWVRAON-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-met autophosphorylation expressed in HEK293T cells after 150 mins by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 533.56, ALogP 6.22, HBA 7, HBD 2, PSA 98.14, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)/N=C(\Nc2ccc3oc(C)cc3c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cn1
InChIKey: NPLZSLFSOASJNF-DEOSSOPVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 530.63, ALogP 3.65, HBA 5, HBD 2, PSA 120.14, QED 0.38
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5cccc(F)c5)cc4F)c3s2)c1
InChIKey: YLOWYMLGKQEHQR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-met autophosphorylation expressed in HEK293T cells after 150 mins by ELISA
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 533.56, ALogP 6.22, HBA 7, HBD 2, PSA 98.14, QED 0.23
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5O)cc4F)c3s2)c1
InChIKey: ZSXQYYKWSXJOSG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-met autophosphorylation expressed in HEK293T cells after 150 mins by ELISA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 531.57, ALogP 5.78, HBA 8, HBD 3, PSA 118.37, QED 0.17
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccccc6)CC5)cc4F)c3s2)c1
InChIKey: QATOHKJFHXOHIB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-met autophosphorylation expressed in HEK293T cells after 150 mins by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 541.61, ALogP 6.47, HBA 7, HBD 2, PSA 98.14, QED 0.22
Compound (SMILES): C1=C(c2ccccc2)CC2CCC1N2
InChIKey: VHBRUQHAUJNUAM-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat brain
Measurement: Ki = 1289 nM (pChEMBL 5.889999866485596)
Descriptors: MW 185.27, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): Fc1ccc(C2=CC3CCC(C2)N3)cc1
InChIKey: LKSXLNMBLGXHQS-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat brain
Measurement: Ki = 1989 nM (pChEMBL 5.699999809265137)
Descriptors: MW 203.26, ALogP 2.73, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3ccc(Cl)nc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: QOJWZANXROFNQS-QFIPXVFZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 551.05, ALogP 3.99, HBA 5, HBD 2, PSA 120.14, QED 0.28
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3ccc(C(=O)O)nc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: SMLNDPGQWMLXAK-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC as a substrate
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 560.61, ALogP 3.04, HBA 6, HBD 3, PSA 157.44, QED 0.3
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3ccc(C(N)=O)nc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: VUXWOZNVRFWGIQ-QHCPKHFHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 559.63, ALogP 2.44, HBA 6, HBD 3, PSA 163.23, QED 0.31
Compound (SMILES): CNC(=O)c1ccc(C(=O)/N=C(\Nc2ccc3oc(C)cc3c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cn1
InChIKey: IFHTTXSATPHTDC-DEOSSOPVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 573.65, ALogP 2.7, HBA 6, HBD 3, PSA 149.24, QED 0.3
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3ccc(C(=O)N(C)C)nc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: YLSKCQOVDOZHTQ-VWLOTQADSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 587.68, ALogP 3.04, HBA 6, HBD 2, PSA 140.45, QED 0.33
Compound (SMILES): CCOc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: QTQZWEARHDHMMW-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 transfected in COS-7 cells assessed as AMG uptake after 2 hrs by scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.44, ALogP 0.83, HBA 7, HBD 4, PSA 108.61, QED 0.59