lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1csc(NC(=O)CN2C(=O)CCc3ncccc32)c1-c1nccs1
InChIKey: HWQRBIQRGAZWGS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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: Inhibition of JNK1 using ATF2 substrate by TR-FRET assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
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: Inhibition of JNK1 using ATF2 substrate by TR-FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
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: Inhibition of JNK1 using ATF2 substrate by TR-FRET assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
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: Inhibition of JNK1 using ATF2 substrate by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 2725.18
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 c-Met (unknown origin) using poly Glu-Tyr as substrate preincubated for 10 mins followed by ATP addition by phosphoenolpyruvate/pyruvate kinase/lactate dehydrogenase coupled radiometric assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 320.33, ALogP 3.39, HBA 5, HBD 1, PSA 63.83, QED 0.63
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@H]2CCN(Cc3ccc(F)cc3)C[C@@H]2O)CC1
InChIKey: MIOMZHKUIQMOIR-GOTSBHOMSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs
Measurement: Ki = 3310 nM (pChEMBL 5.480000019073486)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs
Measurement: Ki = 14800 nM (pChEMBL 4.829999923706055)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs
Measurement: Ki = 44.2 nM (pChEMBL 7.360000133514404)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs
Measurement: Ki = 30900 nM (pChEMBL 4.510000228881836)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs
Measurement: Ki = 683 nM (pChEMBL 6.170000076293945)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs
Measurement: Ki = 3340 nM (pChEMBL 5.480000019073486)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs
Measurement: Ki = 3460 nM (pChEMBL 5.460000038146973)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs
Measurement: Ki = 555 nM (pChEMBL 6.260000228881836)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs
Measurement: Ki = 35.5 nM (pChEMBL 7.449999809265137)
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: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
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: 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 = 46 nM (pChEMBL 7.340000152587891)
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: 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 = 46 nM (pChEMBL 7.340000152587891)
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: 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 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 20% normal human serum
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
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: 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 = 46 nM (pChEMBL 7.340000152587891)
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 20% normal human serum
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
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 20% normal human serum
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
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 20% normal human serum
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 20% normal human serum
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
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 20% normal human serum
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
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 2% fetal calf serum
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
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 20% normal human serum
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
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 20% normal human serum
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
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 20% normal human serum
Measurement: IC50 = 9900 nM (pChEMBL 5)
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 20% normal human serum
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
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 20% normal human serum
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
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: 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 = 340 nM (pChEMBL 6.46999979019165)
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 20% normal human serum
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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 20% normal human serum
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
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 20% normal human serum
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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 20% normal human serum
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
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 2% fetal calf serum
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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 2% fetal calf serum
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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 20% normal human serum
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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 20% normal human serum
Measurement: IC50 = 10 nM (pChEMBL 8)
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 20% normal human serum
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 20% normal human 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 C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Binding affinity to Aurora C kinase catalytic domain by competitive binding assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
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 C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Binding affinity to Aurora C kinase catalytic domain by competitive binding assay
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
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 C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Binding affinity to Aurora C kinase catalytic domain by competitive binding assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
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 C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Binding affinity to Aurora C kinase catalytic domain by competitive binding assay
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 464.56, ALogP 2.93, HBA 9, HBD 3, PSA 112.47, QED 0.38
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN(C)C)cc3)nn3cccc23)n[nH]1
InChIKey: GFWYLCYLWSMJSC-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Binding affinity to Aurora C kinase catalytic domain by competitive binding assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 422.52, ALogP 3.16, HBA 8, HBD 3, PSA 103.24, QED 0.42
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CCC[C@H]4CO)cc3)nn3cccc23)n[nH]1
InChIKey: HOCURELMRBRHRJ-KRWDZBQOSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Binding affinity to Aurora C kinase catalytic domain by competitive binding assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 478.58, ALogP 3.05, HBA 9, HBD 4, PSA 123.47, QED 0.3
Compound (SMILES): COc1cc(Nc2ncc3ccc(-c4ccccc4)n3n2)cc(OC)c1OC
InChIKey: NRQSCGVAXSQZCR-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 376.42, ALogP 4.17, HBA 7, HBD 1, PSA 69.91, QED 0.54
Compound (SMILES): c1ccc(-c2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nn23)cc1
InChIKey: LUGGNKDLZYNKFK-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 371.44, ALogP 3.98, HBA 6, HBD 1, PSA 54.69, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5)n4n3)cc2)CC1
InChIKey: DYLDSHGJNKWVDU-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 384.49, ALogP 3.89, HBA 6, HBD 1, PSA 48.7, QED 0.58
Compound (SMILES): COCCN1CCc2ccc(Nc3ncc4ccc(-c5ccccc5)n4n3)cc2CC1
InChIKey: LUZLOIYOYLEIRH-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 413.53, ALogP 4.19, HBA 6, HBD 1, PSA 54.69, QED 0.51
Compound (SMILES): COc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nn12
InChIKey: LLSXHTXXTKDPRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 414.51, ALogP 3.9, HBA 7, HBD 1, PSA 57.93, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5C(N)=O)n4n3)cc2)CC1
InChIKey: AEDAFPKEIJOTMX-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 427.51, ALogP 2.99, HBA 7, HBD 2, PSA 91.79, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5S(C)(=O)=O)n4n3)cc2)CC1
InChIKey: XJZVMOPZMCVBIZ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5NS(C)(=O)=O)n4n3)cc2)CC1
InChIKey: JUNCBMUICVPMDN-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 1874 nM (pChEMBL 5.730000019073486)
Descriptors: MW 477.59, ALogP 3.26, HBA 8, HBD 2, PSA 94.87, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2)CC1
InChIKey: XFXOOLLVYYZWQL-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 491.62, ALogP 3.29, HBA 8, HBD 1, PSA 86.08, QED 0.44
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: OUCKZVRLUAQTBL-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 444.54, ALogP 3.91, HBA 8, HBD 1, PSA 67.16, QED 0.48
Compound (SMILES): COc1cc(N2CCN(C[C@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: FQUQLTHTCSOGBY-IBGZPJMESA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 488.59, ALogP 3.66, HBA 9, HBD 2, PSA 87.39, QED 0.39
Compound (SMILES): COc1cc(N2CCN(C[C@@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: FQUQLTHTCSOGBY-LJQANCHMSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 488.59, ALogP 3.66, HBA 9, HBD 2, PSA 87.39, QED 0.39
Compound (SMILES): COc1cc(N2CCN(N3CCOCC3)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: ZCIQMENOTTVELZ-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 515.62, ALogP 3.53, HBA 10, HBD 1, PSA 79.63, QED 0.4
Compound (SMILES): COc1cc(N2CCN(N3CCN(C)CC3)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: DCQGBFHFVFACQU-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 528.66, ALogP 3.44, HBA 10, HBD 1, PSA 73.64, QED 0.39
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: HZUPDOJVKYRRMY-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 521.65, ALogP 3.3, HBA 9, HBD 1, PSA 95.31, QED 0.4
Compound (SMILES): COc1cc(N2CCN(C[C@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: PYEVUJXYLLDVLP-FQEVSTJZSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 565.7, ALogP 3.05, HBA 10, HBD 2, PSA 115.54, QED 0.32
Compound (SMILES): COc1cc(N2CCN(C[C@@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: PYEVUJXYLLDVLP-HXUWFJFHSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 565.7, ALogP 3.05, HBA 10, HBD 2, PSA 115.54, QED 0.32
Compound (SMILES): COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: HCQWDCIGBDDWLZ-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 591.74, ALogP 3.85, HBA 10, HBD 1, PSA 104.54, QED 0.33
Compound (SMILES): Fc1cccc(F)c1[C@H]1CC[C@@H](N2CCN(C3CCCCC3)CC2)CC1
InChIKey: SYNAAQKVKRSFKL-IZAXUBKRSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor expressed in rat liver membranes assessed as inhibition constant in presence of (+)-pentazocine by radioligand binding assay
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 362.51, ALogP 4.94, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): CO[C@H]1O[C@H](COCc2cn(CCCCOc3ccc(O)c(C(=O)O)c3)nn2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIKey: JOKBXZDVNPKDTC-IQEGRXIQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human TCPTP by high-throughput screening
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 795.8, ALogP 5.11, HBA 15, HBD 2, PSA 204.06, QED 0.07
Compound (SMILES): CO[C@H]1O[C@H](COCc2cn(CCCCCOc3ccc(O)c(C(=O)O)c3)nn2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIKey: FNXJLVCRFXCZHK-NPHQGNLKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human TCPTP by high-throughput screening
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 809.82, ALogP 5.5, HBA 15, HBD 2, PSA 204.06, QED 0.06
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](OC(C)(C)C)C[C@H]4CO)cc3)nn3cccc23)n[nH]1
InChIKey: KZBSEJKXWKPCLO-VQTJNVASSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Binding affinity to Aurora C kinase catalytic domain by competitive binding assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 550.69, ALogP 3.84, HBA 10, HBD 4, PSA 132.7, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC(F)(F)C[C@H]4CO)cc3)nn3cccc23)n[nH]1
InChIKey: FZVCMCRNWSWUCG-INIZCTEOSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Binding affinity to Aurora C kinase catalytic domain by competitive binding assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 514.56, ALogP 3.3, HBA 9, HBD 4, PSA 123.47, QED 0.28
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](F)C[C@H]4CO)cc3)nn3cccc23)n[nH]1
InChIKey: JYVCLVPNSVUQHC-WBVHZDCISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 496.57, ALogP 3, HBA 9, HBD 4, PSA 123.47, QED 0.29
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@@H](F)C[C@H]4CO)cc3)nn3cccc23)n[nH]1
InChIKey: JYVCLVPNSVUQHC-RDJZCZTQSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 496.57, ALogP 3, HBA 9, HBD 4, PSA 123.47, QED 0.29
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H]5C[C@H]5[C@H]4CO)cc3)nn3cccc23)n[nH]1
InChIKey: PIBTTWIAIOIVKG-XFQXTVEOSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 490.59, ALogP 2.91, HBA 9, HBD 4, PSA 123.47, QED 0.3
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](Oc5ccc(F)cc5)C[C@H]4CO)cc3)nn3cccc23)n[nH]1
InChIKey: LWIAVJGVALWTGR-JTHBVZDNSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 588.67, ALogP 4.25, HBA 10, HBD 4, PSA 132.7, QED 0.19
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](OC(C)(C)C)C[C@@H]4CO)cc3)nn3cccc23)n[nH]1
InChIKey: KZBSEJKXWKPCLO-WOJBJXKFSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 550.69, ALogP 3.84, HBA 10, HBD 4, PSA 132.7, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](SC(C)(C)C)C[C@H]4CO)cc3)nn3cccc23)n[nH]1
InChIKey: LJTYFOPORRMVFP-PZJWPPBQSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 566.76, ALogP 4.56, HBA 10, HBD 4, PSA 123.47, QED 0.23
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](O)C[C@H]4CO)cc3)nn3cccc23)n[nH]1
InChIKey: JZUMLGZEZIDAPY-DLBZAZTESA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 494.58, ALogP 2.02, HBA 10, HBD 5, PSA 143.7, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](N)C[C@H]4CO)cc3)nn3cccc23)n[nH]1
InChIKey: INFCIXXPAUHEET-WBVHZDCISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 493.6, ALogP 1.99, HBA 10, HBD 5, PSA 149.49, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](OC(C)(C)C)[C@@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: LPAKCPZPWXQFRB-SFTDATJTSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 536.66, ALogP 3.45, HBA 10, HBD 4, PSA 132.7, QED 0.27
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](O)[C@@H](F)C4)cc3)nn3cccc23)n[nH]1
InChIKey: MZKUHSLTLQVOKM-WMZOPIPTSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 482.55, ALogP 2.61, HBA 9, HBD 4, PSA 123.47, QED 0.32
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](OC(C)(C)C(F)(F)F)[C@@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: ZIZAJYWIUBTSRC-PMACEKPBSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 590.63, ALogP 4, HBA 10, HBD 4, PSA 132.7, QED 0.23
Compound (SMILES): CCC(C)(C)O[C@H]1CN(CC(=O)Nc2ccc(Sc3nc(Nc4cc(C)[nH]n4)c4cccn4n3)cc2)C[C@@H]1O
InChIKey: MXYMWTPPSBKBGN-VXKWHMMOSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 550.69, ALogP 3.84, HBA 10, HBD 4, PSA 132.7, QED 0.23
Compound (SMILES): COCCO[C@H]1CN(CC(=O)Nc2ccc(Sc3nc(Nc4cc(C)[nH]n4)c4cccn4n3)cc2)C[C@@H]1O
InChIKey: BFSNADDVVFYGDC-SFTDATJTSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 538.63, ALogP 2.3, HBA 11, HBD 4, PSA 141.93, QED 0.21
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](OC(C)C)[C@@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: GRXDRZBYCBQOFV-SFTDATJTSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 522.64, ALogP 3.06, HBA 10, HBD 4, PSA 132.7, QED 0.26
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](OCC5CC5)[C@@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: XQBLYDOGTIKRAE-VXKWHMMOSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 534.65, ALogP 3.07, HBA 10, HBD 4, PSA 132.7, QED 0.24
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](OC5CCCC5)[C@@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: OAOPWYXDCLIWEH-GOTSBHOMSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 548.67, ALogP 3.6, HBA 10, HBD 4, PSA 132.7, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC(=NO)[C@@H](OC(C)(C)C)C4)cc3)nn3cccc23)n[nH]1
InChIKey: YYFZPPMJHCVHFH-NRFANRHFSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 549.66, ALogP 3.92, HBA 11, HBD 4, PSA 145.06, QED 0.19
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](Oc5ccccc5F)[C@@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: HIXRSEFUZBICPP-UPVQGACJSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 574.64, ALogP 3.86, HBA 10, HBD 4, PSA 132.7, QED 0.21
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](Oc5cccc(F)c5)[C@@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: OGDURDWHHQUSDO-ZEQRLZLVSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 574.64, ALogP 3.86, HBA 10, HBD 4, PSA 132.7, QED 0.21