lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1ccc[n+]([O-])c1
InChIKey: MCUOKEDQZHNAMS-VIZOYTHASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.79, ALogP 0.67, HBA 7, HBD 0, PSA 106.87, QED 0.22
Compound (SMILES): Cc1ccc(Br)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: GIHANMLHNUCTLJ-QGMBQPNBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.73, ALogP 3.11, HBA 6, HBD 0, PSA 79.93, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: RBFTYVKFYBZVGB-QGMBQPNBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.84, ALogP 2.04, HBA 7, HBD 1, PSA 117.23, QED 0.39
Compound (SMILES): Cc1ccc(C(N)=O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: FGOFGEICLGDKQL-UFWORHAWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 = 6264 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.86, ALogP 1.44, HBA 7, HBD 1, PSA 123.02, QED 0.39
Compound (SMILES): Cc1ccc(C#N)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: AYCKASQUVBKOMD-DJKKODMXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by radiometric assay
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 388.84, ALogP 2.22, HBA 7, HBD 0, PSA 103.72, QED 0.39
Compound (SMILES): Cc1ccc(F)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: FXIWPTMYZSNELK-QGMBQPNBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.82, ALogP 2.48, HBA 6, HBD 0, PSA 79.93, QED 0.39
Compound (SMILES): Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: KLRSZDNRABGRPL-GIJQJNRQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 = 6456 nM (pChEMBL 5.190000057220459)
Descriptors: MW 441.92, ALogP 1.75, HBA 8, HBD 0, PSA 114.07, QED 0.34
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: BQFWZWNBYBXNGJ-REZTVBANSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 429.25, ALogP 2.6, HBA 8, HBD 0, PSA 123.07, QED 0.27
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: HCEZBQKGULOZLN-CAOOACKPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 424.83, ALogP 1.95, HBA 9, HBD 0, PSA 132.3, QED 0.26
Compound (SMILES): Cc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2n1
InChIKey: QZIMFEZMFNJUKH-RQZCQDPDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by radiometric assay
Measurement: IC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 388.41, ALogP 1.91, HBA 8, HBD 0, PSA 123.07, QED 0.37
Compound (SMILES): COc1ccc(-c2ccn3ncc(/C=N/N(C)S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)c3n2)cc1OC
InChIKey: UCRFEDKYGLHWFM-ZMOGYAJESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by radiometric assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 510.53, ALogP 3.28, HBA 10, HBD 0, PSA 141.53, QED 0.2
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(-c3cccnc3)nc12
InChIKey: ZRKHDIABAALLSW-WSDLNYQXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by radiometric assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 451.47, ALogP 2.66, HBA 9, HBD 0, PSA 135.96, QED 0.25
Compound (SMILES): COc1ccc(-c2ccn3ncc(/C=N/N(C)S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)c3n2)cn1
InChIKey: JWTRWPDHWSAJPG-FSJBWODESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by radiometric assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 481.49, ALogP 2.67, HBA 10, HBD 0, PSA 145.19, QED 0.22
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)nc12
InChIKey: NAYMGHBSMQSCDC-GIJQJNRQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by radiometric assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 399.39, ALogP 1.47, HBA 9, HBD 0, PSA 146.86, QED 0.36
Compound (SMILES): COc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2n1
InChIKey: AYLQSRFNFBZNQA-RQZCQDPDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 404.41, ALogP 1.61, HBA 9, HBD 0, PSA 132.3, QED 0.35
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(N(C)C)nc12
InChIKey: GYCFMPYWCHHTMW-VCHYOVAHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 417.45, ALogP 1.67, HBA 9, HBD 0, PSA 126.31, QED 0.34
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(N3CCOCC3)nc12
InChIKey: ZDYBKZVALORVSI-UDWIEESQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 459.49, ALogP 1.44, HBA 10, HBD 0, PSA 135.54, QED 0.31
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCc1cnn2ccc(Cl)nc12
InChIKey: FAWULGGSSGGIAH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 = 0.166 nM (pChEMBL 9.779999732971191)
Descriptors: MW 395.83, ALogP 2.12, HBA 7, HBD 1, PSA 119.5, QED 0.39
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)CCc1cnn2ccc(Cl)nc12
InChIKey: TZRFJDYUNMZHNZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 = 0.374 nM (pChEMBL 9.430000305175781)
Descriptors: MW 409.86, ALogP 2.46, HBA 7, HBD 0, PSA 110.71, QED 0.35
Compound (SMILES): Cc1ccc(C#N)cc1S(=O)(=O)N(C)CCc1cnn2ccc(Cl)nc12
InChIKey: LAZZFPCNZBTRIQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.87, ALogP 2.43, HBA 6, HBD 0, PSA 91.36, QED 0.62
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1cc(-c2cnn3ccc(Cl)nc23)cn1
InChIKey: OQOSJDFXPZMLPT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by radiometric assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 418.82, ALogP 2.7, HBA 9, HBD 0, PSA 125.29, QED 0.28
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1ccc(-c2cnn3ccc(Cl)nc23)n1
InChIKey: RIXVIJBWVAOGAZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 418.82, ALogP 2.7, HBA 9, HBD 0, PSA 125.29, QED 0.28
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1ccc(-c2cnn3ccc(Cl)nc23)c1
InChIKey: YIMGMFZUFRVXJG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 = 0.123 nM (pChEMBL 9.90999984741211)
Descriptors: MW 417.83, ALogP 3.3, HBA 8, HBD 0, PSA 112.4, QED 0.29
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cnc23)c1
InChIKey: ONVDHHGLDDAZRU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Binding affinity to TNNI3K (unknown origin)
Measurement: Kd = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 304.34, ALogP 1, HBA 6, HBD 3, PSA 112.66, QED 0.66
Compound (SMILES): CN(C)CCNC(=O)c1c2c(n3ccccc13)C(=O)c1ncccc1C2=O
InChIKey: SSCOOHUTISQYCI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in N'-formlylkynurenine formation using D-Tryptophan as substrate in presence of aspartate and methylene blue
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 362.39, ALogP 1.4, HBA 6, HBD 1, PSA 83.78, QED 0.59
Compound (SMILES): COc1cc(CCN2CCN(CCc3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIKey: DVFVDIAPTAUANY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 419.53, ALogP 2.95, HBA 6, HBD 0, PSA 65.8, QED 0.64
Compound (SMILES): Cc1c([C@@H](O)CN2CCN(C[C@H](O)c3ccc(C#N)cn3)CC2)ccc2c1COC2=O
InChIKey: LEMRFTMHRMUKQX-VXKWHMMOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 422.49, ALogP 1.32, HBA 8, HBD 2, PSA 109.92, QED 0.67
Compound (SMILES): COc1cc([C@@H](O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ncc1C#N
InChIKey: QZUKGDYPSXQBSQ-VXKWHMMOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 452.51, ALogP 1.33, HBA 9, HBD 2, PSA 119.15, QED 0.6
Compound (SMILES): COc1cc(C(O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIKey: QADORNQEUSGQKZ-WCSIJFPASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 451.52, ALogP 1.93, HBA 8, HBD 2, PSA 106.26, QED 0.62
Compound (SMILES): Cc1nc(C(O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIKey: XMDRMFODQNHFJV-NQCNTLBGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 436.51, ALogP 1.63, HBA 8, HBD 2, PSA 109.92, QED 0.66
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccccc2)CC1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: WMWWIRQFIVCLLM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 495.49, ALogP 6.59, HBA 2, HBD 1, PSA 32.34, QED 0.34
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: XFUBYPOXEIGKQC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin uptake at SERT (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 386.54, ALogP 4.91, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): Nc1ncc(-c2cnn(CC(=O)N3CCOCC3)c2)c2scc(-c3ccc(Oc4ccccc4)cc3)c12
InChIKey: GFOIQLNLIWYHQN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) after 1 hr by ELISA based assay
Measurement: IC50 = 3068 nM (pChEMBL 5.510000228881836)
Descriptors: MW 511.61, ALogP 5.06, HBA 8, HBD 1, PSA 95.5, QED 0.34
Compound (SMILES): Cc1c([C@@H](O)CN2CCN(CC(O)c3ncc(C#N)cc3Cl)CC2)ccc2c1COC2=O
InChIKey: TZVGCXFECRFDTR-BGERDNNASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 456.93, ALogP 1.97, HBA 8, HBD 2, PSA 109.92, QED 0.63
Compound (SMILES): Cc1c([C@@H](O)CN2CCN(CC(O)c3cc(C4CC4)c(C#N)cn3)CC2)ccc2c1COC2=O
InChIKey: SSEYFNCMPYATLA-SKCDSABHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 462.55, ALogP 2.19, HBA 8, HBD 2, PSA 109.92, QED 0.6
Compound (SMILES): COc1cc(C(O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)nc(C)c1C#N
InChIKey: SJKMQTMFLAKEIX-NQCNTLBGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 466.54, ALogP 1.63, HBA 9, HBD 2, PSA 119.15, QED 0.59
Compound (SMILES): CCOc1cc(C(O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ncc1C#N
InChIKey: CAQVSEXEZMCYJR-NQCNTLBGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 466.54, ALogP 1.72, HBA 9, HBD 2, PSA 119.15, QED 0.56
Compound (SMILES): Cc1c([C@@H](O)CN2CCN(CC(O)c3cc(C(F)(F)F)c(C#N)cn3)CC2)ccc2c1COC2=O
InChIKey: UZMFXSVETZYGHA-HMTLIYDFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 490.48, ALogP 2.34, HBA 8, HBD 2, PSA 109.92, QED 0.59
Compound (SMILES): [2H]C([2H])([2H])Oc1cc(C(O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ncc1C#N
InChIKey: QZUKGDYPSXQBSQ-XEDFETBMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.51, ALogP 1.33, HBA 9, HBD 2, PSA 119.15, QED 0.6
Compound (SMILES): CCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: QINHVPXTCNLQAU-RUZZFIIFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 472.96, ALogP 1.4, HBA 9, HBD 4, PSA 125.19, QED 0.42
Compound (SMILES): CCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: CPDWVNNYXONUCC-YWNJHDJRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 486.99, ALogP 1.79, HBA 9, HBD 4, PSA 125.19, QED 0.41
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)cc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: DVEWTVCBLKZYMV-NEWQXWLQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 457.94, ALogP 1.62, HBA 8, HBD 4, PSA 112.3, QED 0.44
Compound (SMILES): CCNc1cc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: DTTFXWQRYRYGNI-RQEHDQILSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q28309
Assay: Binding affinity to canine adenosine A3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 471.97, ALogP 2.01, HBA 8, HBD 4, PSA 112.3, QED 0.43
Compound (SMILES): CCCNc1cc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: GIRNPZMJVDKGMF-UXUGMQHLSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from recombinant human 5HT2B receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 486, ALogP 2.4, HBA 8, HBD 4, PSA 112.3, QED 0.41
Compound (SMILES): CCNc1nc(-n2cc(-c3ccc(Cl)s3)nn2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: NVZSOQBQZXXOME-ZSUDJIDQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 515.99, ALogP 1.25, HBA 12, HBD 4, PSA 155.9, QED 0.3
Compound (SMILES): COc1nn(Cc2cccc(N)c2)c(=O)o1
InChIKey: QGFPZGVBASJTKW-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 expressed in HEK293 cells at 1 uM pre-incubated for 10 mins before 2-AG substrate addition followed by rapid 40 fold compound dilution measured after 10 mins by HPLC method
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 221.22, ALogP 0.48, HBA 6, HBD 1, PSA 83.28, QED 0.76
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)N[C@@H]3C(C)(C)C4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: ZOHJVLKORVKWSJ-ROMRHYSTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist/inverse agonist activity at human CB2 receptor transfected in Chem4 cell membranes after 30 mins by [35S]-GTPgammaS binding assay
Measurement: IC50 = 171.4 nM (pChEMBL 6.769999980926514)
Descriptors: MW 475.08, ALogP 7.42, HBA 2, HBD 1, PSA 34.03, QED 0.41
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)NC[C@@H]3CCC4C[C@@H]3C4(C)C)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: YJOBSOWAXPPJPA-RRLIAEKXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist/inverse agonist activity at human CB2 receptor transfected in Chem4 cell membranes after 30 mins by [35S]-GTPgammaS binding assay
Measurement: IC50 = 1816 nM (pChEMBL 5.739999771118164)
Descriptors: MW 475.08, ALogP 7.28, HBA 2, HBD 1, PSA 34.03, QED 0.4
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c([C@@H]2C=C(CO)[C@@H]3C[C@H]2C3(C)C)c(OC)c1
InChIKey: CFMRIVODIXTERW-BHIFYINESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: [35S]GTPγS Binding Assay: Human CB2 expressing CHO-K1 membranes (5 μg per incubation mixture) were diluted in 50 mM Tris-HCl (pH 7.5) and 0.5 mM EDTA and added to HU compounds in a pre-mixed incubation cocktail. Final incubation concentrations were 55 mM Tris-HCl (pH 7.4), 1 mM EDTA, 100 mM NaCl, 5 mM MgCl2, 0.5% BSA, 50 μM GDP, 0.2 nM [35S]GTPγS (PerkinElmer) with varied HU compound concentration and 5 μg membrane. Incubations were continued for 60 minutes at 30° C. in a shaking water bath. Assays were terminated by addition of 2 ml ice cold wash buffer (50 mM Tris-HCl, pH 7.5 and 5 mM MgCl2) and filtration through pre-soaked GF/C filters (Whatman), followed by two further washes.
Measurement: EC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 414.63, ALogP 6.63, HBA 3, HBD 1, PSA 38.69, QED 0.34
Compound (SMILES): O=C(NCCN1CCC(Cc2ccccc2)CC1)C(c1ccccc1)c1ccccc1
InChIKey: BAMKKHHTCLKCOQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 412.58, ALogP 4.89, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): O=C(NCCN1CCC(Cc2ccccc2)CC1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: KPTPOXGMWXQMFV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 481.47, ALogP 6.2, HBA 2, HBD 1, PSA 32.34, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccccc1C(F)(F)F)c1ccc(O)cc1
InChIKey: PWZXRLJPNZIKGI-JXMROGBWSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 292.26, ALogP 4.31, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): O=c1oc(Oc2ccccc2)nn1Cc1cccc([N+](=O)[O-])c1
InChIKey: CIWWJOCCTQXUNF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL expressed in HEK293 cells pre-incubated for 10 mins before 2-AG substrate addition by HPLC method
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 313.27, ALogP 2.59, HBA 7, HBD 0, PSA 100.4, QED 0.53
Compound (SMILES): Nc1cccc(Cn2nc(Oc3ccccc3)oc2=O)c1
InChIKey: XBXJIQLJWDYRGA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL expressed in HEK293 cells pre-incubated for 10 mins before 2-AG substrate addition by HPLC method
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 283.29, ALogP 2.26, HBA 6, HBD 1, PSA 83.28, QED 0.74
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: CXRSLAPJNNXWPN-PYRSVMMESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U69,593 from KOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 470.61, ALogP 4.77, HBA 4, HBD 1, PSA 56.92, QED 0.51
Compound (SMILES): CN(C(=O)CCc1ccccc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: PPXQLQIKWKMUJM-ZKLLXXQBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U69,593 from KOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 482.67, ALogP 5.1, HBA 3, HBD 1, PSA 43.78, QED 0.58
Compound (SMILES): CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CN(C(=O)Cc1ccccc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13
InChIKey: MFMBQOYXVBNXQJ-UVLAHWMYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U69,593 from KOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 468.64, ALogP 4.71, HBA 3, HBD 1, PSA 43.78, QED 0.65
Compound (SMILES): CN(C(=O)c1ccccc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: BZHSMEWFZDVZAT-PXUSUCDHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U69,593 from KOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 4.46 nM (pChEMBL 8.350000381469727)
Descriptors: MW 454.61, ALogP 4.78, HBA 3, HBD 1, PSA 43.78, QED 0.68
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: CXRSLAPJNNXWPN-RWIWYQPJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U69,593 from KOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 470.61, ALogP 4.77, HBA 4, HBD 1, PSA 56.92, QED 0.51
Compound (SMILES): CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CN(C(=O)CCc1ccccc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13
InChIKey: DXZGRYLXICSYEN-WWOYOULDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U69,593 from KOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 482.67, ALogP 5.1, HBA 3, HBD 1, PSA 43.78, QED 0.58
Compound (SMILES): CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CN(C(=O)Cc1ccccc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13
InChIKey: MFMBQOYXVBNXQJ-VWNIWGECSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U69,593 from KOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 468.64, ALogP 4.71, HBA 3, HBD 1, PSA 43.78, QED 0.65
Compound (SMILES): CN(C(=O)c1ccccc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: BZHSMEWFZDVZAT-VFTKGZTKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U69,593 from KOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 454.61, ALogP 4.78, HBA 3, HBD 1, PSA 43.78, QED 0.68
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: JXWCMWQRMRFPLA-PYRSVMMESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U69,593 from KOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 0.204 nM (pChEMBL 9.6899995803833)
Descriptors: MW 472.63, ALogP 4.99, HBA 4, HBD 1, PSA 56.92, QED 0.62
Compound (SMILES): CN(C(=O)CCc1ccccc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: LNQRQQNRENNENZ-ZKLLXXQBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U69,593 from KOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 0.113 nM (pChEMBL 9.949999809265137)
Descriptors: MW 484.68, ALogP 5.32, HBA 3, HBD 1, PSA 43.78, QED 0.6
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: KHCZTDWYSGVKSZ-UVLAHWMYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U69,593 from KOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 0.136 nM (pChEMBL 9.869999885559082)
Descriptors: MW 470.66, ALogP 4.93, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): CN(C(=O)c1ccccc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: YSMZPJJULQBQCD-PXUSUCDHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U69,593 from KOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 0.543 nM (pChEMBL 9.270000457763672)
Descriptors: MW 456.63, ALogP 5, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: JXWCMWQRMRFPLA-RWIWYQPJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U69,593 from KOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 8.36 nM (pChEMBL 8.079999923706055)
Descriptors: MW 472.63, ALogP 4.99, HBA 4, HBD 1, PSA 56.92, QED 0.62
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]ccc23)c1
InChIKey: FRRDBCZMMUBGNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSRII cells preincubated for 30 mins followed by pervanadate solution addition measured after 20 mins by DELFIA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 346.42, ALogP 1.68, HBA 6, HBD 3, PSA 103.01, QED 0.65
Compound (SMILES): CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]ccc23)c1
InChIKey: WDWFOYNZUZNVNJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSRII cells preincubated for 30 mins followed by pervanadate solution addition measured after 20 mins by DELFIA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 388.45, ALogP 1.45, HBA 7, HBD 3, PSA 112.24, QED 0.61
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]cc(C)c23)c1
InChIKey: XCLJGHDOBNHEIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSRII cells preincubated for 30 mins followed by pervanadate solution addition measured after 20 mins by DELFIA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 360.44, ALogP 1.98, HBA 6, HBD 3, PSA 103.01, QED 0.64
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]cc(Br)c23)c1
InChIKey: JPELQPFYUQYAPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSRII cells preincubated for 30 mins followed by pervanadate solution addition measured after 20 mins by DELFIA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 425.31, ALogP 2.44, HBA 6, HBD 3, PSA 103.01, QED 0.58
Compound (SMILES): CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]cc(C)c23)c1
InChIKey: KDNOQIGPPRAKPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSRII cells preincubated for 30 mins followed by pervanadate solution addition measured after 20 mins by DELFIA
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 402.48, ALogP 1.75, HBA 7, HBD 3, PSA 112.24, QED 0.6
Compound (SMILES): CN(C(=O)CCc1ccccc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: LNQRQQNRENNENZ-WWOYOULDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U69,593 from KOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 484.68, ALogP 5.32, HBA 3, HBD 1, PSA 43.78, QED 0.6
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: KHCZTDWYSGVKSZ-VWNIWGECSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U69,593 from KOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 470.66, ALogP 4.93, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): CN(C(=O)c1ccccc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: YSMZPJJULQBQCD-VFTKGZTKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U69,593 from KOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 456.63, ALogP 5, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)O[C@H](COP2(=O)OCc3ccccc3O2)[C@H]1OC(C)=O
InChIKey: PXYOTVGJZCZUIH-JGIHKXRXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 by stopped-flow CO2 hydration assay
Measurement: Ki = 84.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 680.59, ALogP 2.02, HBA 16, HBD 1, PSA 223.76, QED 0.19
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)O[C@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)[C@H]1OC(C)=O
InChIKey: YHBUJUQRTOTCGO-CMPUJJQDSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 by stopped-flow CO2 hydration assay
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 880.95, ALogP 4.05, HBA 20, HBD 1, PSA 257.9, QED 0.1
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](S(N)(=O)=O)O[C@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)[C@H]1OC(C)=O
InChIKey: WTCLEDMBIMLGKI-BDHVOXNPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 by stopped-flow CO2 hydration assay
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 737.8, ALogP 2.56, HBA 17, HBD 1, PSA 227.19, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: BOICQXOCDFLCGX-RKQHYHRCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 by stopped-flow CO2 hydration assay
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 466.37, ALogP -2.32, HBA 11, HBD 6, PSA 227.55, QED 0.25
Compound (SMILES): NS(=O)(=O)[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: QINVFZVKGNHIIH-DVKNGEFBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 by stopped-flow CO2 hydration assay
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 323.22, ALogP -3.81, HBA 8, HBD 6, PSA 196.84, QED 0.28
Compound (SMILES): CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]cc(Br)c23)c1
InChIKey: IMXJHHQPHUBYBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSRII cells preincubated for 30 mins followed by pervanadate solution addition measured after 20 mins by DELFIA
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 467.35, ALogP 2.21, HBA 7, HBD 3, PSA 112.24, QED 0.53
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]c(Br)cc23)c1
InChIKey: QMRCGCBWNRHDTC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSRII cells preincubated for 30 mins followed by pervanadate solution addition measured after 20 mins by DELFIA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.31, ALogP 2.44, HBA 6, HBD 3, PSA 103.01, QED 0.58
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]c(-c4cccc(C(F)(F)F)c4)cc23)c1
InChIKey: CTGTWMKGYMJBNV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSRII cells preincubated for 30 mins followed by pervanadate solution addition measured after 20 mins by DELFIA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 490.51, ALogP 4.36, HBA 6, HBD 3, PSA 103.01, QED 0.37
Compound (SMILES): CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]c(Br)cc23)c1
InChIKey: CVKDTMOMVBGJJS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSRII cells preincubated for 30 mins followed by pervanadate solution addition measured after 20 mins by DELFIA
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 467.35, ALogP 2.21, HBA 7, HBD 3, PSA 112.24, QED 0.53
Compound (SMILES): CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]c(-c4cccc(C(F)(F)F)c4)cc23)c1
InChIKey: KTIDFNQTLHQGAM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSRII cells preincubated for 30 mins followed by pervanadate solution addition measured after 20 mins by DELFIA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 532.55, ALogP 4.13, HBA 7, HBD 3, PSA 112.24, QED 0.34
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3nnc(-c4ccncc4)s3)c3ccccc3n2)o1
InChIKey: ZXRTUBHUTXPXNM-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: Inhibition of APOBEC3A (unknown origin) by fluorescence-based ssDNA C-to-U deaminase assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 413.46, ALogP 4.97, HBA 7, HBD 1, PSA 93.8, QED 0.45
Compound (SMILES): O=C(NCCNC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(O[C@H]2C3CC4CC2C[C@](C(=O)O)(C4)C3)cc1
InChIKey: WLGUPSVJWVWDIP-QTQCVQKQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in human Hep3B cells incubated for 60 mins using didecanoyl glycerol and [14C]decanoyl-CoA substrate by liquid scintillation counting and luminometry based flash plate assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 538.64, ALogP 5.17, HBA 4, HBD 3, PSA 104.73, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: ISGYCGPNHNCKMX-KSIGKOHTSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IFN-gamma secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.809 nM (pChEMBL 9.09000015258789)
Descriptors: MW 4038.85
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: FCNHGNSESJZBMO-BLDZXNRBSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IFN-gamma secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 4.01 nM (pChEMBL 8.399999618530273)
Descriptors: MW 3997.75
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: CEWCTCXRVQGYIU-RUWANUCXSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IFN-gamma secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 5.67 nM (pChEMBL 8.25)
Descriptors: MW 3962.75
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: KWIHOEXEWRNRMW-PXWFKLNNSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IFN-gamma secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 3969.74
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2cccc3ccccc23)NC1=O
InChIKey: XFVIQJLBURBWBV-GVGVCYBQSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IFN-gamma secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 > 31.9 nM (pChEMBL 7.495999813079834)
Descriptors: MW 4137
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: YMGSFPHRPRBAFF-PSMAKZHMSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IFN-gamma secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 0.962 nM (pChEMBL 9.020000457763672)
Descriptors: MW 4149.01
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: JMGJFYAGKIZLOT-RKKGMEECSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thapsigargin-induced IFN-gamma secretion incubated for 30 prior to thapsigargin induction measured after 48 hrs by electrochemilluminescent immunoassay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 4138.93