lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(=O)cc(-c3cccs3)oc2c1
InChIKey: FXJGLLMTMNAACI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 401.49, ALogP 5.39, HBA 4, HBD 1, PSA 59.31, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2[nH]c(=O)ccc2c1
InChIKey: RMPGQDVYEOONRW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 439.52, ALogP 4.59, HBA 4, HBD 2, PSA 74.43, QED 0.49
Compound (SMILES): CN1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: HJNKYGBTSGQBDU-HOCLYGCPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 catalytic domain (Phe100 to Gln268 residues) expressed in Escherichia coli using McaKPLGL-Dpa-AR-NH2 as substrate by fluorescence spectrophotometric method
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 441.45, ALogP 1.35, HBA 6, HBD 2, PSA 89.01, QED 0.54
Compound (SMILES): Cc1nn(-c2ccccc2)c2cc(N[C@@H](C)c3ccccc3)ncc12
InChIKey: DJNPBANWRKSHQM-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human Plk1
Measurement: IC50 = 1301 nM (pChEMBL 5.889999866485596)
Descriptors: MW 328.42, ALogP 4.9, HBA 4, HBD 1, PSA 42.74, QED 0.58
Compound (SMILES): Cc1ccccc1-n1nc(C)c2cnc(N[C@@H](C)c3ccccc3)cc21
InChIKey: LLHUMXQCBQCMPT-INIZCTEOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 7685 nM (pChEMBL 5.110000133514404)
Descriptors: MW 342.45, ALogP 5.21, HBA 4, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): Cc1cccc(-n2nc(C)c3cnc(N[C@@H](C)c4ccccc4)cc32)c1
InChIKey: MLMXKZMBMJSSRG-INIZCTEOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 342.45, ALogP 5.21, HBA 4, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): Cc1ccc(-n2nc(C)c3cnc(N[C@@H](C)c4ccccc4)cc32)cc1
InChIKey: YEYMEYADLLVKGI-INIZCTEOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 4528 nM (pChEMBL 5.340000152587891)
Descriptors: MW 342.45, ALogP 5.21, HBA 4, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): COc1ccccc1-n1nc(C)c2cnc(N[C@@H](C)c3ccccc3)cc21
InChIKey: PHLAPDHHLBMRBX-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 14451 nM (pChEMBL 4.840000152587891)
Descriptors: MW 358.45, ALogP 4.91, HBA 5, HBD 1, PSA 51.97, QED 0.55
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2)CC1
InChIKey: ADSYCQHXJJBMGD-ZVZYQTTQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 526.6, ALogP 1.78, HBA 6, HBD 3, PSA 138.67, QED 0.47
Compound (SMILES): N[C@H]1CCN(P(N)(N)=O)C1=O
InChIKey: JAYMBAADTILVBQ-VKHMYHEASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus system
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 178.13, ALogP -1.43, HBA 3, HBD 3, PSA 115.44, QED 0.43
Compound (SMILES): N#CC1CCCN1C(=O)C(N)C1CCCCC1
InChIKey: SXNUNNAPZNTPQV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In Vitro Enzyme Assay: The proteolytic enzyme, Dipeptidyle Peptidase IV (DppIV) was monitored in vitro by the substrate Gly-Pro 4-methoxy-β-naphthylamide while in the presence of compound 7. 20 ul of 1.3 mM DppIV was pipetted into twenty-four micro centrifuge tubes containing various concentrations of compound 7 in a total volume of 100 uL. The samples were thoroughly vortexed and centrifuged at 5,000 RPM for 30 seconds. The micro centrifuge tube were then placed in a 37° C. water bath and incubated for 30 minutes. After incubation, 0.625 uM of substrate was added and the volume was adjusted to 130 uM with incubation buffer. Samples were thoroughly mixed and centrifuged at 5,000 RPM for 30 seconds before placed in a 37° C. water bath for an additional 30 minutes. The reaction was terminated by adding 1 ml of 100 mM Citrate buffer pH 4.0 and vortexing thoroughly for 1 minute. The excitation and emission spectrum of each sample was measured at 340 nm and 425 nm respectfully on a Fluoromax-II Fluorometer.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 235.33, ALogP 1.41, HBA 3, HBD 1, PSA 70.12, QED 0.79
Compound (SMILES): Cc1nn(C)c2[nH]c3c(c(=O)c12)CSC3
InChIKey: ZWNLFVIBRHFZCW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by fluid scintillation counting using [adenylated-32P]NAD as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 221.28, ALogP 1.32, HBA 4, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): CSc1ccc(CNC2CCN(C(C)=O)CC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: JZPMYTFIIOECOU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 522.59, ALogP 3.05, HBA 5, HBD 3, PSA 90.54, QED 0.46
Compound (SMILES): O=C1O[C@]2(CC[C@@H](c3nc4cccnc4[nH]3)CC2)c2ccccc21
InChIKey: USLMZJYYMQBCLK-HHCCDPJTSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 319.36, ALogP 3.68, HBA 4, HBD 1, PSA 67.87, QED 0.69
Compound (SMILES): O=C1OC2(CCN(c3nc4c(F)cccc4[nH]3)CC2)c2ccccc21
InChIKey: AIZJPOGTTHGYIG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 337.35, ALogP 3.37, HBA 4, HBD 1, PSA 58.22, QED 0.69
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(F)ccc4[nH]3)CC2)c2ccccc21
InChIKey: QNXVMYVJXUTGAH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 337.35, ALogP 3.37, HBA 4, HBD 1, PSA 58.22, QED 0.69
Compound (SMILES): Cc1cccc2[nH]c(N3CCC4(CC3)OC(=O)c3ccccc34)nc12
InChIKey: YOBDFIURFUMRCS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 333.39, ALogP 3.54, HBA 4, HBD 1, PSA 58.22, QED 0.69
Compound (SMILES): Cc1ccc2[nH]c(N3CCC4(CC3)OC(=O)c3ccccc34)nc2c1
InChIKey: IRDOMFKPNLFWGW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 333.39, ALogP 3.54, HBA 4, HBD 1, PSA 58.22, QED 0.69
Compound (SMILES): N#Cc1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: MNCKLTMXSGWKTH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Displacement of [3H]rosiglitazone from mouse PPARgamma receptor by scintillation proximation assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 377.36, ALogP 1.77, HBA 6, HBD 2, PSA 117.52, QED 0.45
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(C(F)(F)F)ccc3N3CCOCC3)CC2)c(F)c1
InChIKey: UUCBXBRWGRXDFJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 479.47, ALogP 3.85, HBA 5, HBD 0, PSA 53.09, QED 0.49
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(C#N)ccc3N3CCOCC3)CC2)c(F)c1
InChIKey: UIOCFWCJDKQTSI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 436.49, ALogP 2.7, HBA 6, HBD 0, PSA 76.88, QED 0.69
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3N3CCOCC3)CC2)c(F)c1
InChIKey: TUPJMQWUSDJIDL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 489.57, ALogP 2.23, HBA 7, HBD 0, PSA 87.23, QED 0.6
Compound (SMILES): CNS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)c1
InChIKey: WIGSBOSBGAGALY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 504.58, ALogP 1.74, HBA 7, HBD 1, PSA 99.26, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ODQAIMBPQWETBE-FQBWVUSXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 380.82, ALogP 1.15, HBA 6, HBD 5, PSA 110.38, QED 0.54
Compound (SMILES): O=C(NCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1)c1ccccc1
InChIKey: QSKUATRNLZGPFZ-RTJMFUJLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.98, ALogP 2.38, HBA 6, HBD 5, PSA 119.25, QED 0.34
Compound (SMILES): CN(Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1)C(=O)c1ccccc1
InChIKey: YKRBXSNVGLHYGK-SEFGFODJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 512, ALogP 2.72, HBA 6, HBD 4, PSA 110.46, QED 0.39
Compound (SMILES): O=C(NCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIKey: MXLGDEIOPDBGJB-RZJQWKCISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 752.17, ALogP 4.66, HBA 10, HBD 7, PSA 206.99, QED 0.1
Compound (SMILES): CN(Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1)C(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIKey: TVDFDPBBFUNWCA-PIOUWGHTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 766.2, ALogP 5, HBA 10, HBD 6, PSA 198.2, QED 0.11
Compound (SMILES): O=C(CCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)NCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: KRVSSDXGJVGOQV-QYIQRDLJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 865.33, ALogP 5.33, HBA 11, HBD 8, PSA 236.09, QED 0.05
Compound (SMILES): CN(Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1)C(=O)CCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIKey: NRQMUSIKFWJSPX-NMTBGTILSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 15050 nM (pChEMBL 4.820000171661377)
Descriptors: MW 879.36, ALogP 5.68, HBA 11, HBD 7, PSA 227.3, QED 0.05
Compound (SMILES): O=[N+]([O-])c1ccc(NCc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)c2nonc12
InChIKey: PIWCPYZNGJEWKA-HVIQZWJMSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 556.96, ALogP 2.5, HBA 11, HBD 5, PSA 184.24, QED 0.16
Compound (SMILES): COCCNc1nccc2[nH]c3ccccc3c12
InChIKey: LPEINBBGPPSKIU-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 241.29, ALogP 2.77, HBA 3, HBD 2, PSA 49.94, QED 0.69
Compound (SMILES): CCOCCNc1nccc2[nH]c3ccccc3c12
InChIKey: LZEBBUAGFOQYCU-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 255.32, ALogP 3.16, HBA 3, HBD 2, PSA 49.94, QED 0.69
Compound (SMILES): c1ccc2c(c1)[nH]c1ccnc(NCC3CCCO3)c12
InChIKey: SIACUPBPVYEACQ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 267.33, ALogP 3.31, HBA 3, HBD 2, PSA 49.94, QED 0.77
Compound (SMILES): CN(C)CCNc1nccc2[nH]c3ccccc3c12
InChIKey: NOTJIIKMZYBXOX-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 254.34, ALogP 2.69, HBA 3, HBD 2, PSA 43.95, QED 0.75
Compound (SMILES): c1ccc2c(c1)[nH]c1ccnc(NCCN3CCOCC3)c12
InChIKey: JKMXGNCVSBLAGL-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.37, ALogP 2.46, HBA 4, HBD 2, PSA 53.18, QED 0.78
Compound (SMILES): CC(=O)NCCNc1nccc2[nH]c3ccccc3c12
InChIKey: KCKQNIXWPLAQKH-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.32, ALogP 2.26, HBA 3, HBD 3, PSA 69.81, QED 0.64
Compound (SMILES): NC(=O)CCNc1nccc2[nH]c3ccccc3c12
InChIKey: JSZGHFVTRYNBPJ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 254.29, ALogP 2, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCC(=O)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: XUPAFAYCDTZDFV-QHCPKHFHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 11190 nM (pChEMBL 4.949999809265137)
Descriptors: MW 452.56, ALogP 3.89, HBA 4, HBD 3, PSA 97.11, QED 0.41
Compound (SMILES): O=C(CNC(=O)[C@@H]1Cc2ccccc2CN1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: FLHWTQLNLCKRSJ-QFIPXVFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 414.51, ALogP 2.88, HBA 4, HBD 3, PSA 83.12, QED 0.61
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NCC(=O)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: LXDLCNLNQJTXHX-IBGZPJMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 1908 nM (pChEMBL 5.71999979019165)
Descriptors: MW 402.5, ALogP 2.74, HBA 4, HBD 3, PSA 97.11, QED 0.59
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: RVXPRAJVEVRQIX-FQEVSTJZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 2214 nM (pChEMBL 5.659999847412109)
Descriptors: MW 441.54, ALogP 3.22, HBA 4, HBD 4, PSA 112.9, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2[nH]c(=O)ccc2c1
InChIKey: ZCODMNNZMDUNCR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 424.5, ALogP 4.75, HBA 4, HBD 2, PSA 78.09, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2[nH]c(=O)ccc2c1
InChIKey: PMVXZCCMMGCYLP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 466.59, ALogP 4.5, HBA 4, HBD 2, PSA 68.44, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2cc[nH]c(=O)c2c1
InChIKey: JZPJXHAIVRFFPE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 318.38, ALogP 3.4, HBA 2, HBD 2, PSA 61.96, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2cc[nH]c(=O)c2c1
InChIKey: DDZOMVBQBMBGEB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 439.52, ALogP 4.59, HBA 4, HBD 2, PSA 74.43, QED 0.49
Compound (SMILES): COc1cccc(-n2nc(C)c3cnc(N[C@@H](C)c4ccccc4)cc32)c1
InChIKey: AVCWXYCDBRFSPG-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 5928 nM (pChEMBL 5.230000019073486)
Descriptors: MW 358.45, ALogP 4.91, HBA 5, HBD 1, PSA 51.97, QED 0.55
Compound (SMILES): COc1ccc(-n2nc(C)c3cnc(N[C@@H](C)c4ccccc4)cc32)cc1
InChIKey: CZNFERGZXNXTAS-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 358.45, ALogP 4.91, HBA 5, HBD 1, PSA 51.97, QED 0.55
Compound (SMILES): Cc1nn(-c2ccccc2F)c2cc(N[C@@H](C)c3ccccc3)ncc12
InChIKey: DQZJBCXRJVKIME-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 4516 nM (pChEMBL 5.340000152587891)
Descriptors: MW 346.41, ALogP 5.04, HBA 4, HBD 1, PSA 42.74, QED 0.56
Compound (SMILES): Cc1nn(-c2cccc(F)c2)c2cc(N[C@@H](C)c3ccccc3)ncc12
InChIKey: QODLEHFRJKWYRL-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 346.41, ALogP 5.04, HBA 4, HBD 1, PSA 42.74, QED 0.56
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2cc(N[C@@H](C)c3ccccc3)ncc12
InChIKey: LBPLOTUSSSOCHO-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 3241 nM (pChEMBL 5.489999771118164)
Descriptors: MW 346.41, ALogP 5.04, HBA 4, HBD 1, PSA 42.74, QED 0.56
Compound (SMILES): Cc1nn(-c2cc(Cl)cc(CCC(N)=O)c2)c2cc(N[C@@H](C)c3ccccc3)ncc12
InChIKey: SQRHNUCMJHZAKJ-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 433.94, ALogP 4.97, HBA 5, HBD 2, PSA 85.83, QED 0.43
Compound (SMILES): Cc1nn(-c2cc(Cl)cc(CCC(=O)NCCO)c2)c2cc(N[C@@H](C)c3ccccc3)ncc12
InChIKey: VDGVHPMRIRMMNM-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 478, ALogP 4.6, HBA 6, HBD 3, PSA 92.07, QED 0.33
Compound (SMILES): Cc1nn(-c2cc(Cl)cc(CCCN)c2)c2cc(N[C@@H](C)c3ccccc3)ncc12
InChIKey: UFNNRSRJIBQSIO-INIZCTEOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 419.96, ALogP 5.45, HBA 5, HBD 2, PSA 68.76, QED 0.42
Compound (SMILES): CC(=O)Nc1ccccc1-c1cc(Cl)cc(-n2nc(C)c3cnc(N[C@@H](C)c4ccccc4)cc32)c1
InChIKey: QUYZXRAAIRZUEE-SFHVURJKSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 496.01, ALogP 7.18, HBA 5, HBD 2, PSA 71.84, QED 0.26
Compound (SMILES): N[C@H]1CCCCN(P(N)(=O)NS(=O)(=O)O)C1=O
InChIKey: NNQWDNJBPYGKRJ-XZZJIRAWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus system
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 286.25, ALogP -1.21, HBA 5, HBD 4, PSA 155.82, QED 0.37
Compound (SMILES): Cc1nc2c(s1)CC([C@H](N)C(=O)N1CC[C@H](F)C1)CC2
InChIKey: OKSKLVNFILAJLP-UXSKAQMCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus system
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 297.4, ALogP 1.45, HBA 4, HBD 1, PSA 59.22, QED 0.9
Compound (SMILES): Cc1cc2ccccc2n1C[C@H](C)NCC(=O)N1CCC[C@H]1C#N
InChIKey: PJDGWAXAFQNDBX-YOEHRIQHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus system
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 324.43, ALogP 2.44, HBA 4, HBD 1, PSA 61.06, QED 0.92
Compound (SMILES): N[C@H](C(=O)N1CCC(F)C1)C1CCCCC1
InChIKey: MSOYZLRUNBBCGC-DTIOYNMSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus system
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 228.31, ALogP 1.46, HBA 2, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): Cc1nn(C)c2[nH]c3c(c(=O)c12)CCC3
InChIKey: KFOFHRKQORYZQW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by fluid scintillation counting using [adenylated-32P]NAD as substrate
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 203.25, ALogP 1.06, HBA 3, HBD 1, PSA 50.68, QED 0.7
Compound (SMILES): Cc1nn(C)c2[nH]c3c(c(=O)c12)CCCC3
InChIKey: BRGVVESKICPCPN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by fluid scintillation counting using [adenylated-32P]NAD as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 217.27, ALogP 1.45, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cc1nn(C)c2[nH]c(=O)c3c(c12)CSC3
InChIKey: NLYHUQDZTGYOSR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by fluid scintillation counting using [adenylated-32P]NAD as substrate
Measurement: IC50 = 92.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 221.28, ALogP 1.32, HBA 4, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CSC3
InChIKey: MYRWQMFYJXEWDH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by fluid scintillation counting using [adenylated-32P]NAD as substrate
Measurement: IC50 = 110.3 nM (pChEMBL 6.960000038146973)
Descriptors: MW 283.36, ALogP 2.68, HBA 4, HBD 1, PSA 50.68, QED 0.75
Compound (SMILES): Cn1nc(-c2cccs2)c2c3c(c(=O)[nH]c21)CSC3
InChIKey: XZSCUDQNEVBCHZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by fluid scintillation counting using [adenylated-32P]NAD as substrate
Measurement: IC50 = 428.1 nM (pChEMBL 6.369999885559082)
Descriptors: MW 289.38, ALogP 2.74, HBA 5, HBD 1, PSA 50.68, QED 0.75
Compound (SMILES): CCCCN1CCC(NC(=O)c2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C1
InChIKey: QZCYTJDXBIPSQP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 565.66, ALogP 3.53, HBA 6, HBD 4, PSA 116.56, QED 0.26
Compound (SMILES): CSc1ccc(C(=O)NC2CCN(C)CC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIKey: JZTKKQOTCBZVAE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 523.58, ALogP 2.36, HBA 6, HBD 4, PSA 116.56, QED 0.33
Compound (SMILES): CCCN1CCC(NC(=O)c2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(N)cc(C(F)(F)F)c2)C1
InChIKey: MMDVYTNVMZTCRL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 551.64, ALogP 3.14, HBA 6, HBD 4, PSA 116.56, QED 0.28
Compound (SMILES): COc1cccc2[nH]c(N3CCC4(CC3)OC(=O)c3ccccc34)nc12
InChIKey: WWIGAWOVMOEZGE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 349.39, ALogP 3.24, HBA 5, HBD 1, PSA 67.45, QED 0.72
Compound (SMILES): COc1ccc2[nH]c(N3CCC4(CC3)OC(=O)c3ccccc34)nc2c1
InChIKey: BFRHFFHUPOVDTN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 349.39, ALogP 3.24, HBA 5, HBD 1, PSA 67.45, QED 0.72
Compound (SMILES): O=C1OC2(CCN(c3nc4c(Cl)cccc4[nH]3)CC2)c2ccccc21
InChIKey: PMRYRRQZWAWPNO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 353.81, ALogP 3.88, HBA 4, HBD 1, PSA 58.22, QED 0.67
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(Cl)ccc4[nH]3)CC2)c2ccccc21
InChIKey: ZMIPLTFCRFYPCJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity to NPY Y1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.81, ALogP 3.88, HBA 4, HBD 1, PSA 58.22, QED 0.67
Compound (SMILES): O=C1OC2(CCN(c3nc4c(C(F)(F)F)cccc4[nH]3)CC2)c2ccccc21
InChIKey: OYMGEHJIAFYRKS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 387.36, ALogP 4.25, HBA 4, HBD 1, PSA 58.22, QED 0.63
Compound (SMILES): Cc1ccc(OCCOc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)cc1
InChIKey: QCQXOITVFPKAFQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.37, ALogP 2.2, HBA 5, HBD 2, PSA 93.73, QED 0.46
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(OCCOc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1
InChIKey: TWWWKARYNOLSAO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Displacement of [3H]rosiglitazone from mouse PPARgamma receptor by scintillation proximation assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 397.34, ALogP 1.8, HBA 7, HBD 2, PSA 136.87, QED 0.24
Compound (SMILES): COc1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: WIFGHZAYPZRZHP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Displacement of [3H]rosiglitazone from mouse PPARgamma receptor by scintillation proximation assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.37, ALogP 1.9, HBA 6, HBD 2, PSA 102.96, QED 0.43
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(N)(=O)=O)ccc3N3CCOCC3)CC2)c(F)c1
InChIKey: RBFGIFBKMSGFGJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 490.56, ALogP 1.47, HBA 7, HBD 1, PSA 113.25, QED 0.63
Compound (SMILES): CCCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)c1
InChIKey: YWUITLRVOVKLQQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 517.62, ALogP 3.01, HBA 7, HBD 0, PSA 87.23, QED 0.52
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(=O)(=O)Cc4ccccc4)ccc3N3CCOCC3)CC2)c(F)c1
InChIKey: CQCSPVQUZPPAMK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 565.67, ALogP 3.8, HBA 7, HBD 0, PSA 87.23, QED 0.4
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c(F)c1
InChIKey: NDRPFMSUYQAUFK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 expressed in CHO cells by scintillation counter
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 371.37, ALogP 2.9, HBA 5, HBD 0, PSA 83.76, QED 0.47
Compound (SMILES): CN(Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1)c1ccc([N+](=O)[O-])c2nonc12
InChIKey: FZOKKEBESXRZHP-TVMVJRKWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 570.99, ALogP 2.53, HBA 11, HBD 4, PSA 175.45, QED 0.18
Compound (SMILES): O=C(CCCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIKey: VBOMFWRCHBJIJN-FAKFVTDTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 795.24, ALogP 6.16, HBA 11, HBD 6, PSA 204.19, QED 0.04
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(C(=O)CCCCOc4ccc(Cc5cc([C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)ccc5Cl)cc4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIKey: MTLNKQWQXJGJHS-YMDBDNPLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 849.38, ALogP 4.86, HBA 11, HBD 4, PSA 175.97, QED 0.05
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCOc3ccc(Cc4cc([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc4Cl)cc3)=[N+]1[B-]2(F)F
InChIKey: HTBTZMFTRTUYPA-YPJHJDRYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 697.97
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)N(C)CCOc3ccc(Cc4cc([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc4Cl)cc3)=[N+]1[B-]2(F)F
InChIKey: AZRFKMBSNXRCDF-BOYYEFAASA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 712
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCOc3ccc(Cc4cc([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc4Cl)cc3)=[N+]1[B-]2(F)F
InChIKey: QGFVSKMTFFKWOZ-BOYYEFAASA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 712
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)N(C)CCCOc3ccc(Cc4cc([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc4Cl)cc3)=[N+]1[B-]2(F)F
InChIKey: DQINPFYQLAEVHY-VDLPFXIBSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 726.03
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCCOc3ccc(Cc4cc([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc4Cl)cc3)=[N+]1[B-]2(F)F
InChIKey: ROZXMMUMXAGEKN-VDLPFXIBSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 726.03
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)N(C)CCCCOc3ccc(Cc4cc([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc4Cl)cc3)=[N+]1[B-]2(F)F
InChIKey: KLXNMLBPOPAPQL-KFHNNOKBSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 740.05
Compound (SMILES): CCCN(CCCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1)C(=O)CCC1=[N+]2C(=Cc3c(C)cc(C)n3[B-]2(F)F)C=C1
InChIKey: LCWCPLWJFLWHRX-PIOUWGHTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 768.11
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)N(CCCCOc3ccc(Cc4cc([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc4Cl)cc3)C(C)C)=[N+]1[B-]2(F)F
InChIKey: TZVUGYKFGVQQDB-PIOUWGHTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 768.11
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)N(CCCCOc3ccc(Cc4cc([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc4Cl)cc3)CC(C)C)=[N+]1[B-]2(F)F
InChIKey: PYEDVBZLJGVTQI-REIISCNKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 782.13
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCCCCOc3ccc(Cc4cc([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc4Cl)cc3)=[N+]1[B-]2(F)F
InChIKey: CPJYVUYFKPKRGP-RZJQWKCISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 754.08
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCCCCCCOc3ccc(Cc4cc([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc4Cl)cc3)=[N+]1[B-]2(F)F
InChIKey: LSKFDSMCAHBGRD-REIISCNKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 782.13
Compound (SMILES): CC1(C)C2=C3C=C4C5=[N+](CCC4OC3CCN2c2ccc(CC(=O)NCCCCOc3ccc(Cc4cc([C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)ccc4Cl)cc3)cc21)c1ccc(S(=O)(=O)[O-])cc1C5(C)C
InChIKey: DJFXSFFMLANJKI-QMHAEFADSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 994.6, ALogP 5.8, HBA 12, HBD 5, PSA 201.16, QED 0.06
Compound (SMILES): CN(CCCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1)C(=O)Cc1ccc2c(c1)C(C)(C)C1=C3C=C4C5=[N+](CCC4OC3CCN12)c1ccc(S(=O)(=O)[O-])cc1C5(C)C
InChIKey: MSRNIPYKJRYRLX-MVCDCNFZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1008.63
Compound (SMILES): CCN(CCCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1)C(=O)Cc1ccc2c(c1)C(C)(C)C1=C3C=C4C5=[N+](CCC4OC3CCN12)c1ccc(S(=O)(=O)[O-])cc1C5(C)C
InChIKey: DWIBZGDHWPYABQ-SMHYUYHCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 1022.66
Compound (SMILES): CC1(C)C2=C3C=C4C5=[N+](CCC4OC3CCN2c2ccc(CC(=O)NCCCCCCOc3ccc(Cc4cc([C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)ccc4Cl)cc3)cc21)c1ccc(S(=O)(=O)[O-])cc1C5(C)C
InChIKey: CBGOTSUHEQGOKH-SMHYUYHCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1022.66
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(C(=O)NCc4ccc(COc5ccc(Cc6cc([C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)ccc6Cl)cc5)cc4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIKey: MPPBRHDNZMSXRD-SMEAUXSGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 912.44, ALogP 4.93, HBA 11, HBD 5, PSA 188, QED 0.08
Compound (SMILES): CN(Cc1ccc(COc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)cc1)C(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1
InChIKey: NOXUECLAWDVXPL-YENFCHKLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 926.46, ALogP 5.28, HBA 11, HBD 4, PSA 179.21, QED 0.09
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCc3ccc(COc4ccc(Cc5cc([C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)ccc5Cl)cc4)cc3)=[N+]1[B-]2(F)F
InChIKey: PKCOXSSKKYPYMF-REIISCNKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 774.07
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)N(C)Cc3ccc(COc4ccc(Cc5cc([C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)ccc5Cl)cc4)cc3)=[N+]1[B-]2(F)F
InChIKey: AJHWVDXXGHYQJZ-WYLGWBRSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake by fluorescence polarization assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 788.1
Compound (SMILES): O=C(O)c1cc2c(Oc3ccc(I)cc3)cncc2s1
InChIKey: NANXSYXGMOHIFS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human recombinant COT by HTRF-based assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 397.19, ALogP 4.39, HBA 4, HBD 1, PSA 59.42, QED 0.67
Compound (SMILES): Nc1cc2c(Oc3ccc(I)cc3)cncc2s1
InChIKey: MWZJHNYKHQGLSE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human recombinant COT by HTRF-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.2, ALogP 4.28, HBA 4, HBD 1, PSA 48.14, QED 0.69
Compound (SMILES): CC(=O)Nc1cc2c(Oc3ccc(I)cc3)cncc2s1
InChIKey: NEDYIZYLBCDVDP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human recombinant COT by HTRF-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 410.24, ALogP 4.65, HBA 4, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): O=c1nc(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)[nH]o1
InChIKey: KYACBMRLQMEIAI-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.22, ALogP 4.04, HBA 6, HBD 1, PSA 81.01, QED 0.49
Compound (SMILES): COCCN(C)c1nccc2[nH]c3ccccc3c12
InChIKey: ABRMGWYJUBPYGC-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 255.32, ALogP 2.8, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): CCCCN(CCCC)c1nccc2[nH]c3ccccc3c12
InChIKey: WRDBZGPLVCMJEY-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 295.43, ALogP 5.12, HBA 2, HBD 1, PSA 31.92, QED 0.66
Compound (SMILES): CCCCNc1nccc2c1c1ccccc1n2C
InChIKey: OFSAAJWHTJFNOY-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 253.35, ALogP 3.94, HBA 3, HBD 1, PSA 29.85, QED 0.71
Compound (SMILES): CCCCNc1nccc2c1c1ccccc1n2C(C)C
InChIKey: HFJFQBRRSDQZCJ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 281.4, ALogP 4.98, HBA 3, HBD 1, PSA 29.85, QED 0.67
Compound (SMILES): CCCCNc1nccc2c1c1ccccc1n2Cc1ccccc1
InChIKey: AXGIMQBWBFNSFJ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.45, ALogP 5.45, HBA 3, HBD 1, PSA 29.85, QED 0.48
Compound (SMILES): CCCCNc1ccnc2[nH]c3ccccc3c12
InChIKey: PKSQERPOGFWGEL-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 239.32, ALogP 3.93, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): COCCNc1ccnc2[nH]c3ccccc3c12
InChIKey: XASQUIVBTHALBV-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 241.29, ALogP 2.77, HBA 3, HBD 2, PSA 49.94, QED 0.69