lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4ccc(S(C)(=O)=O)cc34)CC2)c1Cl
InChIKey: YMYZSITWBGWUAF-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5]-[3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3hrs
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 582.51, ALogP 3.18, HBA 7, HBD 3, PSA 128.8, QED 0.37
Compound (SMILES): CNS(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1
InChIKey: AMEQLQYPRVOFMB-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5]-[3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3hrs
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 583.49, ALogP 2.38, HBA 7, HBD 4, PSA 140.83, QED 0.3
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NC3CC3)ccc12
InChIKey: DTYDZUZTWZDAGL-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5]-[3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3hrs
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 609.53, ALogP 2.91, HBA 7, HBD 4, PSA 140.83, QED 0.28
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1
InChIKey: JPDUMUHTXIBGHJ-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5]-[3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3hrs
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 597.52, ALogP 2.72, HBA 7, HBD 3, PSA 132.04, QED 0.35
Compound (SMILES): COc1cc2cc(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3)[n+](C)c(C)c2cc1OC.[I-]
InChIKey: OKUXHCOFGIPRBT-UHFFFAOYSA-M
Target: Cell division protein FtsZ (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A031
Assay: Binding affinity to Staphylococcus aureus FtsZ expressed in Escherichia coli cells assessed as dissociation constant by fluorescence spectroscopy
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 446.57, ALogP 6.99, HBA 2, HBD 0, PSA 22.34, QED 0.27
Compound (SMILES): COc1cc2cc(-c3cccc(-c4ccc(C(C)(C)C)cc4)c3)[n+](C)c(C)c2cc1OC.[I-]
InChIKey: HCGMLCGMZFDNQU-UHFFFAOYSA-M
Target: Cell division protein FtsZ (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A031
Assay: Binding affinity to Staphylococcus aureus FtsZ expressed in Escherichia coli cells assessed as dissociation constant by fluorescence spectroscopy
Measurement: Kd = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 426.58, ALogP 6.62, HBA 2, HBD 0, PSA 22.34, QED 0.34
Compound (SMILES): O=C1N=C(NCC2CCCC(CNC3=NC(=O)/C(=C/c4ccc(O)cc4)S3)C2)S/C1=C\c1ccc(O)cc1
InChIKey: DDOKSPNPLVFUTL-GACBQCINSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using fluorescein 3,6 diphosphate as substrate measured for 1 hr in presence of 1 mM dithiothreitol
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 548.69, ALogP 4.72, HBA 8, HBD 4, PSA 123.38, QED 0.38
Compound (SMILES): O=C1N=C(NCc2cccc(CNC3=NC(=O)/C(=C/c4ccc(O)cc4)S3)c2)S/C1=C\c1ccc(O)cc1
InChIKey: NYAAFANUYXDYLA-GACBQCINSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using fluorescein 3,6 diphosphate as substrate measured for 1 hr in presence of 1 mM dithiothreitol
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 542.64, ALogP 4.62, HBA 8, HBD 4, PSA 123.38, QED 0.33
Compound (SMILES): O=C1N=C(NCCN2CCN(CCNC3=NC(=O)/C(=C/c4ccc(O)cc4)S3)CC2)S/C1=C\c1ccc(O)cc1
InChIKey: CVRHLECHSZKCCD-BOYKQRMESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using fluorescein 3,6 diphosphate as substrate measured for 1 hr in presence of 1 mM dithiothreitol
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 578.72, ALogP 2.54, HBA 10, HBD 4, PSA 129.86, QED 0.35
Compound (SMILES): C=CC(C)(O)C/C=C/[C@@]1(C)CC[C@@H](C(C)(O)CC(=O)C=C(C)C)O1
InChIKey: HYSXHSFJFJWWOB-DQQJITHMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 336.47, ALogP 3.48, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): O=C(Nc1cccc2nsnc12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: HASLFXSRYNKKPL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 60 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 479.99, ALogP 5.49, HBA 6, HBD 1, PSA 70.59, QED 0.41
Compound (SMILES): O=C(Nc1cccc2cn[nH]c12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: PNRRQPHYTGYTCS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 60 mins
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 461.95, ALogP 5.36, HBA 4, HBD 2, PSA 73.49, QED 0.42
Compound (SMILES): Cc1nc2cc(NC(=O)N3CCN(Cc4cccc(Oc5ccc(Cl)cc5)c4)CC3)ccc2o1
InChIKey: VPNSYRRMZWTPDF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 60 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 476.96, ALogP 5.93, HBA 5, HBD 1, PSA 70.84, QED 0.39
Compound (SMILES): O=C(Nc1cncc2ccccc12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: CBBTWWBNUKIYKH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 60 mins
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 472.98, ALogP 6.03, HBA 4, HBD 1, PSA 57.7, QED 0.38
Compound (SMILES): O=C(Nc1cnc2[nH]ccc2c1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: BSRUPEYQKOOCBB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 60 mins
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 461.95, ALogP 5.36, HBA 4, HBD 2, PSA 73.49, QED 0.42
Compound (SMILES): O=C(Nc1cnc2cc[nH]c2c1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: DJOUFMFBCVGCTR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 60 mins
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 461.95, ALogP 5.36, HBA 4, HBD 2, PSA 73.49, QED 0.42
Compound (SMILES): O=C(Nc1noc2ccccc12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: SLGATHDQRPYHNX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 60 mins
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 462.94, ALogP 5.62, HBA 5, HBD 1, PSA 70.84, QED 0.42
Compound (SMILES): O=C(Nc1noc2ncccc12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: VEBUCFDYTHCQRM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 60 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 463.93, ALogP 5.02, HBA 6, HBD 1, PSA 83.73, QED 0.45
Compound (SMILES): O=C(Nc1noc2cnccc12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: SJNQHIZQEZGVMB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 60 mins
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 463.93, ALogP 5.02, HBA 6, HBD 1, PSA 83.73, QED 0.45
Compound (SMILES): O=C(Nc1noc2ccncc12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: NNYJWMZLEJLCND-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 60 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 463.93, ALogP 5.02, HBA 6, HBD 1, PSA 83.73, QED 0.45
Compound (SMILES): O=C(Nc1noc2cccnc12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: DDIRNGOEKRPCLY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 60 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 463.93, ALogP 5.02, HBA 6, HBD 1, PSA 83.73, QED 0.45
Compound (SMILES): O=C(Nc1cnc2ccccn12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: SBKVUCFPWKXWHU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 60 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 461.95, ALogP 5.13, HBA 5, HBD 1, PSA 62.11, QED 0.45
Compound (SMILES): O=C(Nc1cn2ccccc2n1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: CVSBAEPBDWVUNB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.95, ALogP 5.13, HBA 5, HBD 1, PSA 62.11, QED 0.45
Compound (SMILES): O=C(Nc1cccn2ccnc12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: GGHMLGLBJZNGKN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 60 mins
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 461.95, ALogP 5.13, HBA 5, HBD 1, PSA 62.11, QED 0.45
Compound (SMILES): O=C(Nc1ccn2ccnc2c1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: OBZHDAKWJLNEFO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 60 mins
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 461.95, ALogP 5.13, HBA 5, HBD 1, PSA 62.11, QED 0.45
Compound (SMILES): O=C(Nc1ccc2nccn2c1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: LEIGPBUJBWERCE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 60 mins
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 461.95, ALogP 5.13, HBA 5, HBD 1, PSA 62.11, QED 0.45
Compound (SMILES): O=C(Nc1cccc2nccn12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: AGICRQSUHKDRJG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 60 mins
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 461.95, ALogP 5.13, HBA 5, HBD 1, PSA 62.11, QED 0.45
Compound (SMILES): O=C(Nc1cnc2cccnn12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: LBSYMVOKVDNCEV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 60 mins
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 462.94, ALogP 4.52, HBA 6, HBD 1, PSA 75, QED 0.47
Compound (SMILES): O=C(Nc1cc2nccn2cn1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: KIAIUCWFZVJNQH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 60 mins
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 462.94, ALogP 4.52, HBA 6, HBD 1, PSA 75, QED 0.47
Compound (SMILES): O=C(Nc1ccnc2nccn12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: ACFGRWLHDQSWDC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 60 mins
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 462.94, ALogP 4.52, HBA 6, HBD 1, PSA 75, QED 0.47
Compound (SMILES): O=C(Nc1ccn2ccnc2n1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: UZZAZLBUTUHPMD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 60 mins
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 462.94, ALogP 4.52, HBA 6, HBD 1, PSA 75, QED 0.47
Compound (SMILES): O=C(Nc1cnccn1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: QHAJPNKPMOJDKH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of recombinant rat FAAH expressed in SK-N-MC cells assessed as [3H]-anandamide hydrolysis after 1 hr by liquid scintillation analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 423.9, ALogP 4.27, HBA 5, HBD 1, PSA 70.59, QED 0.66
Compound (SMILES): O=C(Nc1cccnn1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: UJSAOACQBPITDM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 60 mins
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 423.9, ALogP 4.27, HBA 5, HBD 1, PSA 70.59, QED 0.66
Compound (SMILES): O=C(Nc1cc[nH]n1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: RXJYFAHMWJWBOJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 60 mins
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 411.89, ALogP 4.21, HBA 4, HBD 2, PSA 73.49, QED 0.66
Compound (SMILES): O=C(Nc1nn[nH]n1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: JFFMSCZODNPVKB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of recombinant human FAAH expressed in SK-N-MC cells assessed as [3H]-anandamide hydrolysis after 1 hr by liquid scintillation analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 413.87, ALogP 3, HBA 6, HBD 2, PSA 99.27, QED 0.67
Compound (SMILES): O=C(Nc1ccon1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: DSAYICXCSHNPSS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of recombinant human FAAH expressed in SK-N-MC cells assessed as [3H]-anandamide hydrolysis after 1 hr by liquid scintillation analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 412.88, ALogP 4.47, HBA 5, HBD 1, PSA 70.84, QED 0.67
Compound (SMILES): O=C(Nc1nocc1Cl)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: SLWUKAWTWWPUQI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 60 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.32, ALogP 5.12, HBA 5, HBD 1, PSA 70.84, QED 0.59
Compound (SMILES): O=C(Nc1cccc2nonc12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: UCASXFQGDZFRNE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 60 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 463.93, ALogP 5.02, HBA 6, HBD 1, PSA 83.73, QED 0.45
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)n2cc(Br)c3c(CN4CCN(C)CC4)cccc32)cc1
InChIKey: NAXTYHKSXQALMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 490.47, ALogP 4.51, HBA 5, HBD 0, PSA 45.55, QED 0.53
Compound (SMILES): CN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: YJSPJSQJMSUAFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 9.89 nM (pChEMBL 8.010000228881836)
Descriptors: MW 387.48, ALogP 2.76, HBA 5, HBD 0, PSA 45.55, QED 0.69
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)n2ccc3c(CN4CCN(C)CC4)cccc32)cc1
InChIKey: GNFYOYVYGXMCPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 11.13 nM (pChEMBL 7.949999809265137)
Descriptors: MW 411.57, ALogP 3.75, HBA 5, HBD 0, PSA 45.55, QED 0.64
Compound (SMILES): CN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2cccc(Cl)c2)CC1
InChIKey: JTEFZTACECLVJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 13.17 nM (pChEMBL 7.880000114440918)
Descriptors: MW 403.94, ALogP 3.28, HBA 5, HBD 0, PSA 45.55, QED 0.67
Compound (SMILES): CN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: QYTJFOQJWICKHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 23.41 nM (pChEMBL 7.630000114440918)
Descriptors: MW 448.39, ALogP 3.39, HBA 5, HBD 0, PSA 45.55, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)n2ccc3c(CN4CCN(C)CC4)cccc32)cc1
InChIKey: HVLZBYJPELWHEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 29.15 nM (pChEMBL 7.539999961853027)
Descriptors: MW 399.52, ALogP 2.63, HBA 6, HBD 0, PSA 54.78, QED 0.66
Compound (SMILES): CN1CCN(Cc2cccc3c2c(Cl)cn3S(=O)(=O)c2cccc(Cl)c2)CC1
InChIKey: MJYQMQCVUXOIFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 27.19 nM (pChEMBL 7.570000171661377)
Descriptors: MW 438.38, ALogP 3.93, HBA 5, HBD 0, PSA 45.55, QED 0.62
Compound (SMILES): CN1CCN(Cc2cccc3c2c(Cl)cn3S(=O)(=O)c2ccccc2)CC1
InChIKey: NLXAEASBWXDMIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 53.62 nM (pChEMBL 7.269999980926514)
Descriptors: MW 403.94, ALogP 3.28, HBA 5, HBD 0, PSA 45.55, QED 0.67
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)n2cc(Cl)c3c(CN4CCN(C)CC4)cccc32)cc1
InChIKey: YCQPCOHBAJUJHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 99.7 nM (pChEMBL 7)
Descriptors: MW 446.02, ALogP 4.4, HBA 5, HBD 0, PSA 45.55, QED 0.58
Compound (SMILES): CN1CCN(Cc2cccc3c2c(Cl)cn3S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: SMEPDBUGUBZRQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 454, ALogP 4.43, HBA 5, HBD 0, PSA 45.55, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(Cl)c3c(CN4CCN(C)CC4)cccc32)cc1
InChIKey: KYALHNGBJNCCGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 417.96, ALogP 3.59, HBA 5, HBD 0, PSA 45.55, QED 0.65
Compound (SMILES): CN1CCN(Cc2cccc3c2c(Cl)cn3S(=O)(=O)c2ccccc2Br)CC1
InChIKey: BVKANTILECVJES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 90.71 nM (pChEMBL 7.039999961853027)
Descriptors: MW 482.83, ALogP 4.04, HBA 5, HBD 0, PSA 45.55, QED 0.56
Compound (SMILES): CN1CCN(Cc2cccc3c2c(Br)cn3S(=O)(=O)c2ccccc2)CC1
InChIKey: MBFLODNVCSXSKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 30.28 nM (pChEMBL 7.519999980926514)
Descriptors: MW 448.39, ALogP 3.39, HBA 5, HBD 0, PSA 45.55, QED 0.61
Compound (SMILES): CN1CCN(Cc2cccc3c2c(Br)cn3S(=O)(=O)c2cccc(Cl)c2)CC1
InChIKey: IKAYEEQQTUKEAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 482.83, ALogP 4.04, HBA 5, HBD 0, PSA 45.55, QED 0.56
Compound (SMILES): CN1CCN(Cc2cccc3c2c(Br)cn3S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: PWOCAGVNJPYAMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 97.61 nM (pChEMBL 7.010000228881836)
Descriptors: MW 498.45, ALogP 4.54, HBA 5, HBD 0, PSA 45.55, QED 0.41
Compound (SMILES): CN1CCN(Cc2cccc3c2c(Br)cn3S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: PYHZVMAPHSGIOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 466.38, ALogP 3.53, HBA 5, HBD 0, PSA 45.55, QED 0.59
Compound (SMILES): CN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2Br)CC1
InChIKey: AGKMPGSBLMAGAX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 10 mins in presence of NADPH
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 448.39, ALogP 3.39, HBA 5, HBD 0, PSA 45.55, QED 0.61
Compound (SMILES): CN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: PWLVTQLLKZJACN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 4.82 nM (pChEMBL 8.319999694824219)
Descriptors: MW 419.55, ALogP 3.78, HBA 5, HBD 0, PSA 45.55, QED 0.51
Compound (SMILES): CN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: CULSPSVPJXBZMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 10 mins in presence of NADPH
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 369.49, ALogP 2.63, HBA 5, HBD 0, PSA 45.55, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)n2ccc3c(CN4CCN(C)CC4)cccc32)cc1
InChIKey: MIJGAIKJGYXJSB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 7.92 nM (pChEMBL 8.100000381469727)
Descriptors: MW 383.52, ALogP 2.93, HBA 5, HBD 0, PSA 45.55, QED 0.69
Compound (SMILES): O[C@H]1[C@@H](O)CN[C@@H]1CNCc1cccs1
InChIKey: OKMVGPCMRNTUSN-KXUCPTDWSA-N
Target: Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKM7
Assay: Inhibition of human ER alpha mannosidase 1
Measurement: Ki = 77660 nM (pChEMBL 4.110000133514404)
Descriptors: MW 228.32, ALogP -0.47, HBA 5, HBD 4, PSA 64.52, QED 0.56
Compound (SMILES): CC(NC[C@H]1NC[C@H](O)[C@@H]1O)C(O)(c1ccccc1)c1ccccc1
InChIKey: YKDIBSLOOWMSJH-DPGVMXDBSA-N
Target: Alpha-mannosidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16706
Assay: Inhibition of human golgi alpha mannosidase 2
Measurement: Ki = 80850 nM (pChEMBL 4.090000152587891)
Descriptors: MW 342.44, ALogP 0.59, HBA 5, HBD 5, PSA 84.75, QED 0.53
Compound (SMILES): CC(NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1
InChIKey: WMPOZDRIYMQHEX-PLKNYFGKSA-N
Target: Alpha-mannosidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16706
Assay: Inhibition of human golgi alpha mannosidase 2
Measurement: Ki = 82350 nM (pChEMBL 4.079999923706055)
Descriptors: MW 236.32, ALogP 0.03, HBA 4, HBD 4, PSA 64.52, QED 0.6
Compound (SMILES): CC(=O)N(CNC[C@H]1NC[C@H](O)[C@@H]1O)Cc1ccccc1
InChIKey: YXRLSAPWCWOKTL-QLFBSQMISA-N
Target: Alpha-mannosidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16706
Assay: Inhibition of human golgi alpha mannosidase 2
Measurement: Ki = 64910 nM (pChEMBL 4.190000057220459)
Descriptors: MW 293.37, ALogP -0.72, HBA 5, HBD 4, PSA 84.83, QED 0.52
Compound (SMILES): O[C@@H]1CNC[C@@H]1O
InChIKey: JCZPOYAMKJFOLA-ZXZARUISSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Inhibitory activity towards Alpha-mannosidase from Almond
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 103.12, ALogP -1.69, HBA 3, HBD 3, PSA 52.49, QED 0.34
Compound (SMILES): OCC(O)[C@H]1NC[C@H](O)[C@@H]1O
InChIKey: RVNSAAIWCWTCTJ-CEZCPVKQSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Prunus avium
UniProt: Q43014
Assay: Inhibitory activity towards Beta-Glucosidase from Almond
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): O[C@H]1[C@@H](O)CN[C@@H]1CCNc1ccccc1
InChIKey: HAOLJUHRPKTQFK-GRYCIOLGSA-N
Target: Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKM7
Assay: Inhibition of human ER alpha mannosidase 1
Measurement: Ki = 74310 nM (pChEMBL 4.130000114440918)
Descriptors: MW 222.29, ALogP 0.18, HBA 4, HBD 4, PSA 64.52, QED 0.59
Compound (SMILES): CNC(=O)c1cc2cccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c2[nH]1
InChIKey: YQRJOMYISHUKRA-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9QVP9
Assay: Inhibition of PYK2 in mouse NIH-3T3 cells by LI-COR assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 444.54, ALogP 4.96, HBA 4, HBD 4, PSA 103.84, QED 0.36
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3cc(C(=O)NC(C)C)[nH]c23)cc1
InChIKey: WGABQSVUYBMTBW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK after 2hrs by fluorescence polarization assay
Measurement: IC50 = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 472.59, ALogP 5.74, HBA 4, HBD 4, PSA 103.84, QED 0.3
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3cc(C(=O)N4CCC5(CCNC5)C4)[nH]c23)cc1
InChIKey: JNKHVJBHDOHETG-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9QVP9
Assay: Inhibition of PYK2 in mouse NIH-3T3 cells by LI-COR assay
Measurement: IC50 = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 539.68, ALogP 5.43, HBA 5, HBD 4, PSA 107.08, QED 0.28
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3cc(C(=O)N(C)CCc4ccccn4)[nH]c23)cc1
InChIKey: AASJEUHBEWXQIG-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9QVP9
Assay: Inhibition of PYK2 in mouse NIH-3T3 cells by LI-COR assay
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 549.68, ALogP 6.31, HBA 5, HBD 3, PSA 107.94, QED 0.22
Compound (SMILES): CCOCCCNC(=O)c1cc2cccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c2[nH]1
InChIKey: JGLDTVOUIXAPKU-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9QVP9
Assay: Inhibition of PYK2 in mouse NIH-3T3 cells by LI-COR assay
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 516.65, ALogP 5.76, HBA 5, HBD 4, PSA 113.07, QED 0.21
Compound (SMILES): COc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)n[nH]2)c(C)c1
InChIKey: LATBWIWKSPOPNK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK after 2hrs by fluorescence polarization assay
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 458.57, ALogP 5.83, HBA 5, HBD 3, PSA 96.86, QED 0.35
Compound (SMILES): COc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)n[nH]2)nc1
InChIKey: XBOIUXFGJSZZAR-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 after 2hrs by fluorescence polarization assay
Measurement: IC50 = 3819 nM (pChEMBL 5.420000076293945)
Descriptors: MW 445.53, ALogP 4.92, HBA 6, HBD 3, PSA 109.75, QED 0.4
Compound (SMILES): COc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)n[nH]2)cn1
InChIKey: FABCYRRRMWWGRH-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9QVP9
Assay: Inhibition of PYK2 in mouse NIH-3T3 cells by LI-COR assay
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 445.53, ALogP 4.92, HBA 6, HBD 3, PSA 109.75, QED 0.4
Compound (SMILES): COc1cnc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)n[nH]2)cn1
InChIKey: LQSULSOEXLYODN-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 after 2hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.52, ALogP 4.31, HBA 7, HBD 3, PSA 122.64, QED 0.42
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc(=O)[nH]c3)[nH]n2)cc1
InChIKey: LRKLKILXHVLBOT-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 after 2hrs by fluorescence polarization assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 431.5, ALogP 4.2, HBA 5, HBD 4, PSA 120.49, QED 0.39
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc(O)nn3)[nH]n2)cc1
InChIKey: PLFCRBVMONXFRP-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 after 2hrs by fluorescence polarization assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 432.49, ALogP 4.01, HBA 7, HBD 4, PSA 133.64, QED 0.38
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc(=O)n(C)c3)[nH]n2)cc1
InChIKey: RBUCXKUZGLHBPG-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 after 2hrs by fluorescence polarization assay
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 445.53, ALogP 4.21, HBA 6, HBD 3, PSA 109.63, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc4c(c3)OCCO4)[nH]n2)cc1
InChIKey: QZVGOAWZCDAAFB-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9QVP9
Assay: Inhibition of PYK2 in mouse NIH-3T3 cells by LI-COR assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 472.55, ALogP 5.28, HBA 6, HBD 3, PSA 106.09, QED 0.37
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc4nccn4c3)[nH]n2)cc1
InChIKey: RNIUJCMMWSKQLR-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9QVP9
Assay: Inhibition of PYK2 in mouse NIH-3T3 cells by LI-COR assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 454.54, ALogP 5.16, HBA 6, HBD 3, PSA 104.93, QED 0.35
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc4ncccc4c3)[nH]n2)cc1
InChIKey: KQLHECVWPJTIGF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK after 2hrs by fluorescence polarization assay
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 465.56, ALogP 6.06, HBA 5, HBD 3, PSA 100.52, QED 0.3
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc4nccnc4c3)[nH]n2)cc1
InChIKey: JQSJFFRJYAGFLL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK after 2hrs by fluorescence polarization assay
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 466.55, ALogP 5.46, HBA 6, HBD 3, PSA 113.41, QED 0.33
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(CO)[nH]n2)cc1
InChIKey: WQBOPYHAIOMYCK-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 after 2hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.44, ALogP 3.34, HBA 5, HBD 4, PSA 107.86, QED 0.57
Compound (SMILES): CCCN1CCC(c2c[nH]c3cc(F)ccc23)CC1
InChIKey: LUENAZOOIPSKQU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Displacement of [3H]Ro 41-1049 from MAO-A in rat cerebral cortex by competition binding assay
Measurement: Ki = 15780 nM (pChEMBL 4.800000190734863)
Descriptors: MW 260.36, ALogP 3.9, HBA 1, HBD 1, PSA 19.03, QED 0.89
Compound (SMILES): CCCN1CCC(c2cn(C)c3cc(F)ccc23)CC1
InChIKey: SKSNWJPZQYVOQU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Displacement of [3H]Ro 41-1049 from MAO-A in rat cerebral cortex by competition binding assay
Measurement: Ki = 4053 nM (pChEMBL 5.389999866485596)
Descriptors: MW 274.38, ALogP 3.91, HBA 2, HBD 0, PSA 8.17, QED 0.82
Compound (SMILES): CCCN1CCC(c2cn(C)c3ccc(F)cc23)CC1
InChIKey: SJIZZMHCOVMIHM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Displacement of [3H]Ro 41-1049 from MAO-A in rat cerebral cortex by competition binding assay
Measurement: Ki = 6863 nM (pChEMBL 5.159999847412109)
Descriptors: MW 274.38, ALogP 3.91, HBA 2, HBD 0, PSA 8.17, QED 0.82
Compound (SMILES): CCCN1CCC(c2csc3ccccc23)CC1
InChIKey: LQMGVAPMSDGCMH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Displacement of [3H]Ro 41-1049 from MAO-A in rat cerebral cortex by competition binding assay
Measurement: Ki = 13990 nM (pChEMBL 4.849999904632568)
Descriptors: MW 259.42, ALogP 4.49, HBA 2, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCCN1CCC(c2coc3ccccc23)CC1
InChIKey: RPDHXGXUGMGVAU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Displacement of [3H]Ro 41-1049 from MAO-A in rat cerebral cortex by competition binding assay
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 243.35, ALogP 4.02, HBA 2, HBD 0, PSA 16.38, QED 0.81
Compound (SMILES): CCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: RUIFDUVNEYPMGO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Displacement of [3H]Ro 41-1049 from MAO-A in rat cerebral cortex by competition binding assay
Measurement: Ki = 2232 nM (pChEMBL 5.650000095367432)
Descriptors: MW 262.33, ALogP 3.56, HBA 3, HBD 0, PSA 29.27, QED 0.85
Compound (SMILES): CCCN1CCC(c2n[nH]c3ccccc23)CC1
InChIKey: FNZNOBSAZSOSGF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Displacement of [3H]Ro 41-1049 from MAO-A in rat cerebral cortex by competition binding assay
Measurement: Ki = 7442 nM (pChEMBL 5.130000114440918)
Descriptors: MW 243.35, ALogP 3.15, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): CCCN1CCC(n2ccc3ccccc32)CC1
InChIKey: GILILHAGYRMOAM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Displacement of [3H]Ro 41-1049 from MAO-A in rat cerebral cortex by competition binding assay
Measurement: Ki = 74900 nM (pChEMBL 4.130000114440918)
Descriptors: MW 242.37, ALogP 3.69, HBA 2, HBD 0, PSA 8.17, QED 0.8
Compound (SMILES): CCCN1CCC(n2cnc3ccccc32)CC1
InChIKey: RDQYVBCOPLECDP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in CHO cells by competition binding assay
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 243.35, ALogP 3.08, HBA 3, HBD 0, PSA 21.06, QED 0.83
Compound (SMILES): CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIKey: BTJHDQFIFDTGOW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]7-OH-DPAT from human dopamine D3 receptor by CEREP assay
Measurement: Ki = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 293.8, ALogP 3.03, HBA 3, HBD 1, PSA 41.03, QED 0.94
Compound (SMILES): CCCN1CCC(n2c(=O)n(C)c3cc(Cl)ccc32)CC1
InChIKey: HABUIFJVLTUADB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in CHO cells by competition binding assay
Measurement: Ki = 2241 nM (pChEMBL 5.650000095367432)
Descriptors: MW 307.82, ALogP 3.04, HBA 4, HBD 0, PSA 30.17, QED 0.87
Compound (SMILES): CCCN1CCC(N2C(=O)C(=O)c3ccccc32)CC1
InChIKey: ZMHLLOSHNNKANA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in CHO cells by competition binding assay
Measurement: Ki = 23830 nM (pChEMBL 4.619999885559082)
Descriptors: MW 272.35, ALogP 2.09, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CCCN1CCC(c2cccc3ccccc23)CC1
InChIKey: ZEXVYCCERKFSCL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Displacement of [3H]Ro 41-1049 from MAO-A in rat cerebral cortex by competition binding assay
Measurement: Ki = 5417 nM (pChEMBL 5.269999980926514)
Descriptors: MW 253.39, ALogP 4.43, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCCN1CCC(c2ccc3ccccc3c2)CC1
InChIKey: JPFBKWSBTOFTQU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Displacement of [3H]Ro 41-1049 from MAO-A in rat cerebral cortex by competition binding assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 253.39, ALogP 4.43, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCCN1CCC(c2cc3ccccc3s2)CC1
InChIKey: ZSFVXIXYHJMAHE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Displacement of [3H]Ro 41-1049 from MAO-A in rat cerebral cortex by competition binding assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 259.42, ALogP 4.49, HBA 2, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4nonc4C)CC3)c(Cl)cnc2[nH]1
InChIKey: VIDAYUVZSUVENI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 427.9, ALogP 2.33, HBA 9, HBD 1, PSA 104.79, QED 0.53
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ncon4)CC3)c(Cl)cnc2[nH]1
InChIKey: MGSYURQJRSJRFB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition Assays: Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipitation with methanol. The substrate metabolites in each sample were measured by LC/MS/MS using reverse-phase liquid chromatography and positive ion mode ESI with multiple reaction monitoring (MRM).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 413.87, ALogP 2.03, HBA 9, HBD 1, PSA 104.79, QED 0.54
Compound (SMILES): Cc1nc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5cn(C)nc5C)nc34)CC2)no1
InChIKey: ZYQKMYRXVHUATB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition Assays: Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipitation with methanol. The substrate metabolites in each sample were measured by LC/MS/MS using reverse-phase liquid chromatography and positive ion mode ESI with multiple reaction monitoring (MRM).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.9, ALogP 2.33, HBA 9, HBD 1, PSA 104.79, QED 0.53
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ncn(C)n4)CC3)c(Cl)cnc2[nH]1
InChIKey: PYHJSQTURRFLIU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 426.92, ALogP 1.77, HBA 9, HBD 1, PSA 96.58, QED 0.53
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
InChIKey: AKJBLKUZXRMECW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition Assays: Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipitation with methanol. The substrate metabolites in each sample were measured by LC/MS/MS using reverse-phase liquid chromatography and positive ion mode ESI with multiple reaction monitoring (MRM).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.38, ALogP 4.3, HBA 6, HBD 1, PSA 65.87, QED 0.5
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4cncnc4)CC3)c(Cl)cnc2[nH]1
InChIKey: NKTOEINNBIDTOF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3
Measurement: Kd = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 423.91, ALogP 2.43, HBA 8, HBD 1, PSA 91.65, QED 0.54
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4cnccn4)CC3)c(Cl)cnc2[nH]1
InChIKey: YSOVGVFBIJMIIQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 423.91, ALogP 2.43, HBA 8, HBD 1, PSA 91.65, QED 0.54
Compound (SMILES): Cc1cc(CN2CCN(c3c(Br)cnc4[nH]c(-c5cncn5C)nc34)CC2)no1
InChIKey: QWRJMSZUKHRINI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 457.34, ALogP 2.74, HBA 8, HBD 1, PSA 91.9, QED 0.5
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5nccn5C)nc34)CC2)no1
InChIKey: FHFPRPXKXOAFEL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 412.89, ALogP 2.63, HBA 8, HBD 1, PSA 91.9, QED 0.55
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5ccoc5)nc34)CC2)no1
InChIKey: QHGNCLOEPNSKIC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 398.85, ALogP 3.49, HBA 7, HBD 1, PSA 87.22, QED 0.56
Compound (SMILES): Cc1cc(CN2CCN(c3c(Br)cnc4[nH]c(-c5nc(C)oc5C)nc34)CC2)no1
InChIKey: CTCCPCJJBBXFHA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 472.35, ALogP 3.61, HBA 8, HBD 1, PSA 100.11, QED 0.48
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5cc(C)on5)nc34)CC2)no1
InChIKey: HKDWDDUKCGQWFT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 413.87, ALogP 3.19, HBA 8, HBD 1, PSA 100.11, QED 0.54
Compound (SMILES): Cc1cc(CN2CCN(c3c(Br)cnc4[nH]c(-c5csnn5)nc34)CC2)no1
InChIKey: LROWJYHODFXDRH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 461.35, ALogP 2.86, HBA 9, HBD 1, PSA 99.86, QED 0.5
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5ccn(C)n5)nc34)CC2)no1
InChIKey: MASXYJLOEJLQLX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 412.89, ALogP 2.63, HBA 8, HBD 1, PSA 91.9, QED 0.55
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5ccnn5C)nc34)CC2)no1
InChIKey: FKOFULIQPPZCPA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 412.89, ALogP 2.63, HBA 8, HBD 1, PSA 91.9, QED 0.55
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5cnn(C)c5)nc34)CC2)no1
InChIKey: FSKWYNFSIPORNW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 412.89, ALogP 2.63, HBA 8, HBD 1, PSA 91.9, QED 0.55
Compound (SMILES): CCn1cc(-c2nc3c(N4CCN(Cc5cc(C)on5)CC4)c(Cl)cnc3[nH]2)cn1
InChIKey: YFCKHDARMWUHOO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 426.91, ALogP 3.11, HBA 8, HBD 1, PSA 91.9, QED 0.52
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5cnn(C(C)C)c5)nc34)CC2)no1
InChIKey: JXPNVVDVNJDBQD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 440.94, ALogP 3.67, HBA 8, HBD 1, PSA 91.9, QED 0.51
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5cnn(CC(F)F)c5)nc34)CC2)no1
InChIKey: GGKCZTMLWIGVAQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 462.89, ALogP 3.36, HBA 8, HBD 1, PSA 91.9, QED 0.47
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5cn(C)nc5C)nc34)CC2)no1
InChIKey: GOTODHLHVSBWDG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by cell-based electrophysiology assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 426.91, ALogP 2.94, HBA 8, HBD 1, PSA 91.9, QED 0.54
Compound (SMILES): Cc1cc(C)cc(-n2ncc(Cl)c(Oc3ccc(CO)cc3)c2=O)c1
InChIKey: XKDNHBQJMNIODL-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 356.81, ALogP 3.79, HBA 5, HBD 1, PSA 64.35, QED 0.77