lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: AOIWSYFLKMQHLZ-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Candida dubliniensis (strain CD36 / CBS 7987 / NCPF 3949 / NRRLY-17841) (Yeast)
UniProt: B9W6M3
Assay: PUBCHEM_BIOASSAY: Reversing Antifungal Drug Resistance Measured in Microorganism System Using Plate Reader - 2037-01_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2007]
Measurement: AC50 = 1024 nM (pChEMBL 5.989999771118164)
Descriptors: MW 420.73, ALogP 5.16, HBA 3, HBD 0, PSA 36.44, QED 0.57
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: NCLNQTSRRWZTOU-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Candida dubliniensis (strain CD36 / CBS 7987 / NCPF 3949 / NRRLY-17841) (Yeast)
UniProt: B9W6M3
Assay: PUBCHEM_BIOASSAY: Reversing Antifungal Drug Resistance Measured in Microorganism System Using Plate Reader - 2037-01_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2007]
Measurement: AC50 = 3352 nM (pChEMBL 5.46999979019165)
Descriptors: MW 351.84, ALogP 3.85, HBA 3, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: NTIJMSJJOHXHHM-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis (strain ATCC 700084 / mc(2)155)
UniProt: A0QNE0
Assay: Inhibition of Mycobacterium smegmatis 155 6His-tagged DNA gyrase B catalytic domain ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as inorganic phosphate release after 120 mins in presence of ATP by malachite green dye based assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 401.3, ALogP 4.9, HBA 3, HBD 1, PSA 48.47, QED 0.66
Compound (SMILES): O=C(c1csc2ccccc12)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: GWPBAZIFLRXFGW-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Candida dubliniensis (strain CD36 / CBS 7987 / NCPF 3949 / NRRLY-17841) (Yeast)
UniProt: B9W6M3
Assay: PUBCHEM_BIOASSAY: Reversing Antifungal Drug Resistance Measured in Microorganism System Using Plate Reader - 2037-01_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2007]
Measurement: AC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 407.93, ALogP 5.07, HBA 4, HBD 0, PSA 36.44, QED 0.47
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: HWFCPNSTXRKPPK-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Candida dubliniensis (strain CD36 / CBS 7987 / NCPF 3949 / NRRLY-17841) (Yeast)
UniProt: B9W6M3
Assay: PUBCHEM_BIOASSAY: Reversing Antifungal Drug Resistance Measured in Microorganism System Using Plate Reader - 2037-01_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2007]
Measurement: AC50 = 6133 nM (pChEMBL 5.210000038146973)
Descriptors: MW 335.23, ALogP 3.96, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(NCC1(N2CCOCC2)CCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: NBJILRZVNWFATM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 490.61, ALogP 3.82, HBA 7, HBD 1, PSA 96.62, QED 0.58
Compound (SMILES): O=C(NCC1(c2ccccc2)CCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: BRHTTYOSDMXFKQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 481.6, ALogP 5.69, HBA 5, HBD 1, PSA 84.15, QED 0.4
Compound (SMILES): O=C(NCC1(CO)CCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: JSFSEOCLSDKICQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 435.53, ALogP 3.73, HBA 6, HBD 2, PSA 104.38, QED 0.63
Compound (SMILES): O=C(NCC1(C(=O)N2CCCCC2)CCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: VOMUDECPLXAVHE-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 516.65, ALogP 4.75, HBA 6, HBD 1, PSA 104.46, QED 0.52
Compound (SMILES): CC(=O)NC1(CNC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)CCCC1
InChIKey: HZXFMWCLTSEGBO-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 462.55, ALogP 3.62, HBA 6, HBD 2, PSA 113.25, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)NC1(CNC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)CCCC1
InChIKey: BMGRENOKTUXRPE-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 520.63, ALogP 5.01, HBA 7, HBD 2, PSA 122.48, QED 0.48
Compound (SMILES): O=C(NCCN1CCOCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: JXTHWYAJDHDFKC-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human serum
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 436.52, ALogP 2.51, HBA 7, HBD 1, PSA 96.62, QED 0.66
Compound (SMILES): CC(C)(CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1)N1CCOCC1
InChIKey: KCOABXIIPCULGW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.57, ALogP 3.28, HBA 7, HBD 1, PSA 96.62, QED 0.62
Compound (SMILES): O=C(NCC1(N2CCOCC2)CCCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: KBMUERZJSPYVEJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 504.64, ALogP 4.21, HBA 7, HBD 1, PSA 96.62, QED 0.56
Compound (SMILES): O=C(NCC1(N2CCOCC2)CCCCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: GHKXFKRCWJPUHM-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 518.66, ALogP 4.6, HBA 7, HBD 1, PSA 96.62, QED 0.49
Compound (SMILES): O=C(NCC1(N2CCCC2)CCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: IUSWRJCQTWVTKR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 474.61, ALogP 4.58, HBA 6, HBD 1, PSA 87.39, QED 0.58
Compound (SMILES): Cn1cnc(-c2c(Br)csc2NC(=O)CN2C(=O)CCc3ncccc32)n1
InChIKey: RDFFZPKZBXFQEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.32, ALogP 2.62, HBA 7, HBD 1, PSA 93.01, QED 0.66
Compound (SMILES): N#Cc1csc(NC(=O)CN2C(=O)CCc3ncccc32)c1-c1nccs1
InChIKey: HWQRBIQRGAZWGS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 395.47, ALogP 3.06, HBA 7, HBD 1, PSA 98.98, QED 0.73
Compound (SMILES): N#Cc1csc(NC(=O)Cn2c(=O)ccc3cc(C(F)(F)F)ccc32)c1-c1ncco1
InChIKey: ZLFCYABKBKXJOL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 444.39, ALogP 4.25, HBA 7, HBD 1, PSA 100.92, QED 0.51
Compound (SMILES): N#Cc1csc(NC(=O)Cn2c(=O)ccc3cc(C(F)(F)F)ccc32)c1-c1nccs1
InChIKey: ACDQVXJNZDLXFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 460.46, ALogP 4.72, HBA 7, HBD 1, PSA 87.78, QED 0.48
Compound (SMILES): N#Cc1csc(NC(=O)Cn2c(=O)ccc3cc(C(F)(F)F)ccc32)c1-c1cscn1
InChIKey: IRABIGXKJCMNIG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 460.46, ALogP 4.72, HBA 7, HBD 1, PSA 87.78, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)N[C@H](CCC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(N)=O)[C@H](C)O)[C@H](C)O)C(C)C)[C@@H](C)O
InChIKey: UPKCKCRDKNNEFJ-YFCMQRPDSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Displacement of biotin-RPKRPTTLNLF from GST tagged JNK1 using ATF2 substrate by dissociation enhanced lanthanide fluoro-immuno assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 3993.67
Compound (SMILES): NCCCNC(=O)c1ccc(-c2n[nH]c3ccccc23)cc1
InChIKey: LOIBJZYMXKAYQI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Displacement of biotin-RPKRPTTLNLF from GST tagged JNK1 using ATF2 substrate by dissociation enhanced lanthanide fluoro-immuno assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 294.36, ALogP 2.31, HBA 3, HBD 3, PSA 83.8, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCCCNC(=O)c1ccc(-c2n[nH]c3ccccc23)cc1
InChIKey: BWJUZLSGAKAFBY-JNRUXRNVSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Displacement of biotin-RPKRPTTLNLF from GST tagged JNK1 using ATF2 substrate by dissociation enhanced lanthanide fluoro-immuno assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1091.24
Compound (SMILES): CC(C)C[C@@H](NC(=O)CNC(=O)CNC(=O)CCCNC(=O)c1ccc(-c2n[nH]c3ccccc23)cc1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(N)=O)[C@H](C)O)[C@H](C)O
InChIKey: CNCRSTLIDKAAEX-VBFHNQMDSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Displacement of biotin-RPKRPTTLNLF from GST tagged JNK1 using ATF2 substrate by dissociation enhanced lanthanide fluoro-immuno assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 2725.18
Compound (SMILES): CC(C)(C)OC(=O)c1cnc2ccn(S(=O)(=O)c3ccccc3[N+](=O)[O-])c2c1
InChIKey: SWKCTKIIXLBPFT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.42, ALogP 3.14, HBA 8, HBD 0, PSA 121.4, QED 0.37
Compound (SMILES): O=C(Cc1ccc2c(c1)CCO2)N/N=C1\C(=O)Nc2cc(C(=O)NCCN3CCOCC3)ccc21
InChIKey: INWCOYAESFDVRT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 477.52, ALogP 0.7, HBA 7, HBD 3, PSA 121.36, QED 0.51
Compound (SMILES): CN1CCN(CCCNC(=O)c2ccc3c(c2)NC(=O)/C3=N\NC(=O)Cc2ccc3c(c2)CCO3)CC1
InChIKey: BWRLHBAHNGDSOC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 504.59, ALogP 1, HBA 7, HBD 3, PSA 115.37, QED 0.37
Compound (SMILES): O=C(Cc1ccc2c(c1)CCO2)N/N=C1\C(=O)Nc2cc(C(=O)NCCN3CCOCC3)cc(Br)c21
InChIKey: DUHLVWHXEFVHBN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 556.42, ALogP 1.46, HBA 7, HBD 3, PSA 121.36, QED 0.44
Compound (SMILES): O=C(Cc1ccc2c(c1)CCO2)N/N=C1\C(=O)Nc2cc(C(=O)NCN3CCOCC3)cc(Br)c21
InChIKey: RECDFYTYLHADHA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 542.39, ALogP 1.42, HBA 7, HBD 3, PSA 121.36, QED 0.48
Compound (SMILES): CN(C)CCCNC(=O)c1cc(Br)c2c(c1)NC(=O)/C2=N\NC(=O)Cc1ccc2c(c1)CCO2
InChIKey: ZGPCAQURLOCXED-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 528.41, ALogP 2.08, HBA 6, HBD 3, PSA 112.13, QED 0.36
Compound (SMILES): O=C(Cc1ccc2c(c1)CCO2)N/N=C1\C(=O)Nc2cc(C(=O)NCCCN3CC[C@@H](O)C3)cc(Br)c21
InChIKey: QXHQTWYKFQMMIY-GOSISDBHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 570.44, ALogP 1.59, HBA 7, HBD 4, PSA 132.36, QED 0.28
Compound (SMILES): O=C(Cc1ccc2c(c1)CCO2)N/N=C1\C(=O)Nc2cc(C(=O)NCCCN3CCC[C@@H]3CO)cc(Br)c21
InChIKey: NEHRZOYCYVGCTF-LJQANCHMSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 584.47, ALogP 1.98, HBA 7, HBD 4, PSA 132.36, QED 0.26
Compound (SMILES): O=C(Cc1ccc2c(c1)CCO2)N/N=C1\C(=O)Nc2cc(C(=O)NCCCN3CCC(O)CC3)cc(Br)c21
InChIKey: MJCDEKGYXSLQFT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 584.47, ALogP 1.98, HBA 7, HBD 4, PSA 132.36, QED 0.28
Compound (SMILES): CN(C)CCCNC(=O)c1cc(Br)c2c(c1)NC(=O)/C2=N\NC(=O)Cc1ccc2occc2c1
InChIKey: ZXTMIELGNHBESS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 526.39, ALogP 2.89, HBA 6, HBD 3, PSA 116.04, QED 0.31
Compound (SMILES): CN1CCN(C(=O)c2cc(Br)c3c(c2)NC(=O)/C3=N\NC(=O)Cc2ccc3occc3c2)CC1
InChIKey: PDQFNPTZFDREOL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 524.38, ALogP 2.6, HBA 6, HBD 2, PSA 107.25, QED 0.51
Compound (SMILES): CN1CCN(C(=O)c2cc(Br)c3c(c2)NC(=O)/C3=N\NC(=O)Cc2ccc3ocnc3c2)CC1
InChIKey: UAHOXWYKDRFGLY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 525.36, ALogP 1.99, HBA 7, HBD 2, PSA 120.14, QED 0.5
Compound (SMILES): CN1CCN(C(=O)c2cc(Br)c3c(c2)NC(=O)/C3=N\NC(=O)Cc2ccc3sccc3c2)CC1
InChIKey: BJMGAQOEZKJEDV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 540.44, ALogP 3.07, HBA 6, HBD 2, PSA 94.11, QED 0.5
Compound (SMILES): CN1CCN(C(=O)c2cc(Br)c3c(c2)NC(=O)/C3=N\NC(=O)Cc2ccc3onc(N)c3c2)CC1
InChIKey: QOIHGVVUJRAQKU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 540.38, ALogP 1.58, HBA 8, HBD 3, PSA 146.16, QED 0.43
Compound (SMILES): COc1ccc(Cn2cnc3ncc(-c4ccc(F)cc4)nc32)cc1
InChIKey: MKJNRQGIMKMQPL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 334.35, ALogP 3.69, HBA 5, HBD 0, PSA 52.83, QED 0.57
Compound (SMILES): Oc1ccc(Cn2cnc3ncc(-c4ccc(F)cc4)nc32)cc1
InChIKey: XFSPUECBJISPDO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 320.33, ALogP 3.39, HBA 5, HBD 1, PSA 63.83, QED 0.63
Compound (SMILES): Fc1ccc(Cn2nnc3ncc(-c4cccs4)nc32)cc1
InChIKey: RZSFFEADPCOCNQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 311.35, ALogP 3.14, HBA 6, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): Fc1ccc(Cn2nnc3ncc(-c4cccc(OCCN5CCOCC5)c4)nc32)cc1
InChIKey: LBRSJIRWKUSQCA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 434.48, ALogP 2.79, HBA 8, HBD 0, PSA 78.19, QED 0.44
Compound (SMILES): Fc1ccc(Cn2nnc3ncc(-c4cc5ccccc5[nH]4)nc32)cc1
InChIKey: ZPRHFNYJNTVNIR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 344.35, ALogP 3.56, HBA 5, HBD 1, PSA 72.28, QED 0.54
Compound (SMILES): Oc1ccc(Cn2cnc3ncc(Br)cc32)cc1
InChIKey: KMEDLVMTFCOGHW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 304.15, ALogP 2.95, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): O=C(Cc1ccc(O)cc1)N/N=C1\C(=O)Nc2ccc(S(=O)(=O)Cc3c(Cl)cccc3Cl)cc21
InChIKey: HJFVMQXJJBNYFI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 518.38, ALogP 3.69, HBA 6, HBD 3, PSA 124.93, QED 0.43
Compound (SMILES): O=C(Cc1ccc(O)cc1)N/N=C1\C(=O)Nc2ccc(C(=O)O)cc21
InChIKey: WSPUEDKIBXJSQD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 339.31, ALogP 1.11, HBA 5, HBD 4, PSA 128.09, QED 0.62
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)/C(=N/NC(=O)Cc2ccc(O)cc2)C(=O)N3)CC1
InChIKey: URZJGFBNPGEJIP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 421.46, ALogP 0.79, HBA 6, HBD 3, PSA 114.34, QED 0.63
Compound (SMILES): O=C(Cc1ccc(O)cc1)N/N=C1\C(=O)Nc2ccc(Br)c(-c3cccc(F)c3)c21
InChIKey: XABRGOUJLJFOAX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 468.28, ALogP 3.98, HBA 4, HBD 3, PSA 90.79, QED 0.51
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@H]2CCN(Cc3ccc(F)cc3)C[C@@H]2O)CC1
InChIKey: MIOMZHKUIQMOIR-GOTSBHOMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 414.5, ALogP 3.49, HBA 4, HBD 1, PSA 43.78, QED 0.76
Compound (SMILES): COc1ccc(CN2CC[C@H](N3CCC(C(=O)c4ccc(F)cc4)CC3)[C@@H](O)C2)cc1
InChIKey: JJXAUTCHHLDYHX-ZEQRLZLVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 4.03 nM (pChEMBL 8.390000343322754)
Descriptors: MW 426.53, ALogP 3.36, HBA 5, HBD 1, PSA 53.01, QED 0.72
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@H]2CCN(Cc3ccccc3)C[C@@H]2O)CC1
InChIKey: JJVDBCCVPCVKPZ-GOTSBHOMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 396.51, ALogP 3.36, HBA 4, HBD 1, PSA 43.78, QED 0.79
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@H]2CCN(Cc3cccnc3)C[C@@H]2O)CC1
InChIKey: QPXCZQCUAHMROY-VXKWHMMOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 397.49, ALogP 2.75, HBA 5, HBD 1, PSA 56.67, QED 0.79
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@H]3CCN(Cc4ccc(F)cc4)C[C@@H]3O)CC2)cc1
InChIKey: UIWSYEZPNUYTKA-ZEQRLZLVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 426.53, ALogP 3.36, HBA 5, HBD 1, PSA 53.01, QED 0.72
Compound (SMILES): COc1ccc(CN2CC[C@H](N3CCC(C(=O)c4ccc(OC)cc4)CC3)[C@@H](O)C2)cc1
InChIKey: RYVPAHAXNZYRGX-DQEYMECFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 438.57, ALogP 3.23, HBA 6, HBD 1, PSA 62.24, QED 0.67
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@H]3CCN(Cc4ccccc4)C[C@@H]3O)CC2)cc1
InChIKey: KUFTUVFIQNYLQT-ZEQRLZLVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 408.54, ALogP 3.23, HBA 5, HBD 1, PSA 53.01, QED 0.74
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@H]3CCN(Cc4cccnc4)C[C@@H]3O)CC2)cc1
InChIKey: XVCBSCGXAWCPBQ-GOTSBHOMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 59.64 nM (pChEMBL 7.21999979019165)
Descriptors: MW 409.53, ALogP 2.62, HBA 6, HBD 1, PSA 65.9, QED 0.74
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@H]2CCN(C(=O)c3ccc(F)cc3)C[C@@H]2O)CC1
InChIKey: AFUYLLPRKMAJEJ-VXKWHMMOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 3144 nM (pChEMBL 5.5)
Descriptors: MW 428.48, ALogP 3.14, HBA 4, HBD 1, PSA 60.85, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N2CC[C@H](N3CCC(C(=O)c4ccc(F)cc4)CC3)[C@@H](O)C2)cc1
InChIKey: YURPUYMRNJWRML-GOTSBHOMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 2238 nM (pChEMBL 5.650000095367432)
Descriptors: MW 440.51, ALogP 3, HBA 5, HBD 1, PSA 70.08, QED 0.72
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@H]2CCN(C(=O)c3ccccc3)C[C@@H]2O)CC1
InChIKey: HZNXKDXDTGXESL-VXKWHMMOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 2833 nM (pChEMBL 5.550000190734863)
Descriptors: MW 410.49, ALogP 3, HBA 4, HBD 1, PSA 60.85, QED 0.79
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@H]2CCN(C(=O)c3cccnc3)C[C@@H]2O)CC1
InChIKey: JRWVMFOVAFASOD-SFTDATJTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 7739 nM (pChEMBL 5.110000133514404)
Descriptors: MW 411.48, ALogP 2.39, HBA 5, HBD 1, PSA 73.74, QED 0.78
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@H]3CCN(C(=O)c4ccc(F)cc4)C[C@@H]3O)CC2)cc1
InChIKey: BZEHXQZOWCYGFY-GOTSBHOMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 2088 nM (pChEMBL 5.679999828338623)
Descriptors: MW 440.51, ALogP 3, HBA 5, HBD 1, PSA 70.08, QED 0.72
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@H]3CCN(C(=O)c4ccccc4)C[C@@H]3O)CC2)cc1
InChIKey: VETTUUOJAVLMJB-GOTSBHOMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 2061 nM (pChEMBL 5.690000057220459)
Descriptors: MW 422.52, ALogP 2.87, HBA 5, HBD 1, PSA 70.08, QED 0.75
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@H]3CCN(C(=O)c4cccnc4)C[C@@H]3O)CC2)cc1
InChIKey: OHLBGXGTXMIMTI-VXKWHMMOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 26646 nM (pChEMBL 4.570000171661377)
Descriptors: MW 423.51, ALogP 2.26, HBA 6, HBD 1, PSA 82.97, QED 0.74
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@H]2CN(Cc3ccc(F)cc3)CC[C@@H]2O)CC1
InChIKey: YOEJIDBBIFJFMF-GOTSBHOMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 414.5, ALogP 3.49, HBA 4, HBD 1, PSA 43.78, QED 0.76
Compound (SMILES): COc1ccc(CN2CC[C@H](O)[C@@H](N3CCC(C(=O)c4ccc(F)cc4)CC3)C2)cc1
InChIKey: FOBDIFYVTJYEMG-ZEQRLZLVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 91.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 426.53, ALogP 3.36, HBA 5, HBD 1, PSA 53.01, QED 0.72
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@H]2CN(Cc3ccccc3)CC[C@@H]2O)CC1
InChIKey: NXKOXFVSZFEZNX-GOTSBHOMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 396.51, ALogP 3.36, HBA 4, HBD 1, PSA 43.78, QED 0.79
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@H]2CN(Cc3cccnc3)CC[C@@H]2O)CC1
InChIKey: QCOKHDYSFUWUQK-VXKWHMMOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 1159 nM (pChEMBL 5.940000057220459)
Descriptors: MW 397.49, ALogP 2.75, HBA 5, HBD 1, PSA 56.67, QED 0.79
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@H]3CN(Cc4ccc(F)cc4)CC[C@@H]3O)CC2)cc1
InChIKey: GGWHRNYEIAGSEC-ZEQRLZLVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 426.53, ALogP 3.36, HBA 5, HBD 1, PSA 53.01, QED 0.72
Compound (SMILES): COc1ccc(CN2CC[C@H](O)[C@@H](N3CCC(C(=O)c4ccc(OC)cc4)CC3)C2)cc1
InChIKey: SCJZWJPEQZFDSE-DQEYMECFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 438.57, ALogP 3.23, HBA 6, HBD 1, PSA 62.24, QED 0.67
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@H]3CN(Cc4ccccc4)CC[C@@H]3O)CC2)cc1
InChIKey: YJCXNBBFFCXASC-ZEQRLZLVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 408.54, ALogP 3.23, HBA 5, HBD 1, PSA 53.01, QED 0.74
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@H]3CN(Cc4cccnc4)CC[C@@H]3O)CC2)cc1
InChIKey: MWHSDCDDDAGHFI-GOTSBHOMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 2225 nM (pChEMBL 5.650000095367432)
Descriptors: MW 409.53, ALogP 2.62, HBA 6, HBD 1, PSA 65.9, QED 0.74
Compound (SMILES): O=C(NCC1(N2CCCCC2)CCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: NNZRXHOSQOATNW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 488.64, ALogP 4.97, HBA 6, HBD 1, PSA 87.39, QED 0.55
Compound (SMILES): CCN(CC)C1(CNC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)CCCC1
InChIKey: CMRWSKARFINBQJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 476.63, ALogP 4.83, HBA 6, HBD 1, PSA 87.39, QED 0.53
Compound (SMILES): CN(C)C1(CNC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)CCCC1
InChIKey: SQWOELHNEXCBOD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 448.57, ALogP 4.05, HBA 6, HBD 1, PSA 87.39, QED 0.63
Compound (SMILES): NC1(CNC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)CCCC1
InChIKey: UQMPBYGFJHPHLR-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 420.52, ALogP 3.45, HBA 6, HBD 2, PSA 110.17, QED 0.67
Compound (SMILES): CCNC1(CNC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)CCCC1
InChIKey: CDBHWBWRISTEBO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 448.57, ALogP 4.1, HBA 6, HBD 2, PSA 96.18, QED 0.59
Compound (SMILES): CC(C)NC1(CNC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)CCCC1
InChIKey: AMHUWKSEZZAQOK-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 462.6, ALogP 4.48, HBA 6, HBD 2, PSA 96.18, QED 0.56
Compound (SMILES): O=C(NCC1(NC2CCCCC2)CCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: KTMRSBPRMZBLDM-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 502.66, ALogP 5.41, HBA 6, HBD 2, PSA 96.18, QED 0.47
Compound (SMILES): O=C(NCC1(N2CCC(F)CC2)CCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: NYTHJBYJEWQHAH-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 506.63, ALogP 4.92, HBA 6, HBD 1, PSA 87.39, QED 0.53
Compound (SMILES): O=C(NCC1(N2CCC(F)(F)CC2)CCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: MCOIFFGRXSSZPI-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 524.62, ALogP 5.22, HBA 6, HBD 1, PSA 87.39, QED 0.49
Compound (SMILES): COC1CCN(C2(CNC(=O)N3CCC(c4nc(-c5ccc6ccccc6n5)no4)CC3)CCCC2)CC1
InChIKey: ZBYPSMMCBRHJDJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 518.66, ALogP 4.6, HBA 7, HBD 1, PSA 96.62, QED 0.51
Compound (SMILES): CN1CCN(C2(CNC(=O)N3CCC(c4nc(-c5ccc6ccccc6n5)no4)CC3)CCCC2)CC1
InChIKey: SUYSCXGFAKXADD-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human serum
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 503.65, ALogP 3.73, HBA 7, HBD 1, PSA 90.63, QED 0.57
Compound (SMILES): O=C(NCC(c1ccccc1)N1CCCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: AWUSEWFIOJHHGJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 510.64, ALogP 5.4, HBA 6, HBD 1, PSA 87.39, QED 0.37
Compound (SMILES): O=C(NCC(c1ccccn1)N1CCOCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: RLSOOBWWRNNSNI-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 513.6, ALogP 3.64, HBA 8, HBD 1, PSA 109.51, QED 0.42
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCOCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: TZKCFHAQUHKJPN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 513.6, ALogP 3.64, HBA 8, HBD 1, PSA 109.51, QED 0.42
Compound (SMILES): O=C(NCC(c1ccncc1)N1CCOCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: CQIUQMCMGIRQHZ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 513.6, ALogP 3.64, HBA 8, HBD 1, PSA 109.51, QED 0.42
Compound (SMILES): CCN1CCCC1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: CTVXXXLPYWOUHW-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 434.54, ALogP 3.66, HBA 6, HBD 1, PSA 87.39, QED 0.66
Compound (SMILES): CC(C)N1CCCC1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: DRWUWKNCGVEWML-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 448.57, ALogP 4.05, HBA 6, HBD 1, PSA 87.39, QED 0.63
Compound (SMILES): CCN1CCCCC1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: ZJJBZMRNPYYBRV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 448.57, ALogP 4.05, HBA 6, HBD 1, PSA 87.39, QED 0.63
Compound (SMILES): CCN1CCOCC1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: YEGOYQRGLZXUDF-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 450.54, ALogP 2.89, HBA 7, HBD 1, PSA 96.62, QED 0.64
Compound (SMILES): O=C(NCC1NCCc2ccccc21)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: MEVQGCOXDGMFDG-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 468.56, ALogP 4.06, HBA 6, HBD 2, PSA 96.18, QED 0.47
Compound (SMILES): CN1CCc2ccccc2C1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: WQRNYRYXJVKIRS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 482.59, ALogP 4.4, HBA 6, HBD 1, PSA 87.39, QED 0.46
Compound (SMILES): Cn1c(-c2noc(C3CCN(C(=O)NCC4(N5CCOCC5)CCCC4)CC3)n2)nc2ccccc21
InChIKey: GMMRMOPRQISHCY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human serum
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 493.61, ALogP 3.16, HBA 8, HBD 1, PSA 101.55, QED 0.58
Compound (SMILES): Cn1c(-c2noc(C3CCN(C(=O)NCC4(N5CCCCC5)CCCC4)CC3)n2)nc2ccccc21
InChIKey: OKLWKKXSYJEBCN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human serum
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 491.64, ALogP 4.31, HBA 7, HBD 1, PSA 92.32, QED 0.57
Compound (SMILES): O=C(NCC1(N2CCOCC2)CCCC1)N1CCN(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: UPYKFMILEFMWCI-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 491.6, ALogP 2.76, HBA 8, HBD 1, PSA 99.86, QED 0.58
Compound (SMILES): O=C(NCC1(N2CCCCC2)CCCC1)N1CCN(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: FCASSQSBMNODOO-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.62, ALogP 3.92, HBA 7, HBD 1, PSA 90.63, QED 0.58
Compound (SMILES): Cn1c(-c2noc(N3CCN(C(=O)NCC4(N5CCCCC5)CCCC4)CC3)n2)nc2ccccc21
InChIKey: YKAOFCCETHWGOV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 492.63, ALogP 3.25, HBA 8, HBD 1, PSA 95.56, QED 0.58
Compound (SMILES): O=C(NC1CCC(F)(F)CC1)N1CCN(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: PEMTWAKHOMWYRY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 442.47, ALogP 3.69, HBA 6, HBD 1, PSA 87.39, QED 0.67
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cccc23)n[nH]1
InChIKey: NOHJLJNUPONZRF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 405.49, ALogP 4, HBA 7, HBD 3, PSA 100, QED 0.45
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)CCN4CCCCC4)cc23)n[nH]1
InChIKey: UNGUWAMCUZJLAS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora A kinase catalytic domain by competitive binding assay
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 559.7, ALogP 4.82, HBA 9, HBD 4, PSA 132.34, QED 0.22
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)CN4CCOCC4)cc23)n[nH]1
InChIKey: DQRVOAFQMMLWCP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora A kinase catalytic domain by competitive binding assay
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 547.65, ALogP 3.27, HBA 10, HBD 4, PSA 141.57, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)CN4CCCC4)cc23)n[nH]1
InChIKey: QFOMGFNHXREHSV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora A kinase catalytic domain by competitive binding assay
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 531.65, ALogP 4.04, HBA 9, HBD 4, PSA 132.34, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)CN4CCC[C@@H]4CO)cc23)n[nH]1
InChIKey: LSEOXFVSQOHSDK-HXUWFJFHSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora A kinase catalytic domain by competitive binding assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 561.67, ALogP 3.4, HBA 10, HBD 5, PSA 152.57, QED 0.2
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)C(=O)N4CCN(C)CC4)cc23)n[nH]1
InChIKey: SCMPDMAJYNSKMW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora A kinase catalytic domain by competitive binding assay
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 574.67, ALogP 2.72, HBA 10, HBD 4, PSA 152.65, QED 0.24
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CNC4CC4)cc3)nn3cccc23)n[nH]1
InChIKey: FIAJCYVGOYDLFU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 434.53, ALogP 3.35, HBA 8, HBD 4, PSA 112.03, QED 0.34
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CNC4CCCC4)cc3)nn3cccc23)n[nH]1
InChIKey: QKYQHNYADWTLSP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 462.58, ALogP 4.13, HBA 8, HBD 4, PSA 112.03, QED 0.31
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CCOCC4)cc3)nn3cccc23)n[nH]1
InChIKey: UFATYBRKMMRKGA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylation in human HCT116 cells
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 464.56, ALogP 2.93, HBA 9, HBD 3, PSA 112.47, QED 0.38