lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: OUCKZVRLUAQTBL-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
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: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
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: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
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: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
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: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 934 nM (pChEMBL 6.03000020980835)
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: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 1137 nM (pChEMBL 5.940000057220459)
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: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 1171 nM (pChEMBL 5.929999828338623)
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: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 809 nM (pChEMBL 6.090000152587891)
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: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp transporter (unknown origin) expressed in dog MDCK-MDR1 assessed as inhibition of fluorescent Calcein-AM transport by fluorescence based assay
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human SHP1 by high-throughput screening
Measurement: IC50 = 68900 nM (pChEMBL 4.159999847412109)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human SHP1 by high-throughput screening
Measurement: IC50 = 52600 nM (pChEMBL 4.28000020980835)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase catalytic domain by competitive binding assay
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
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 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 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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora A kinase catalytic domain by competitive binding assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora A kinase catalytic domain by competitive binding assay
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora A kinase catalytic domain by competitive binding assay
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora A kinase catalytic domain by competitive binding assay
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora A kinase catalytic domain by competitive binding assay
Measurement: Kd = 301 nM (pChEMBL 6.519999980926514)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora A kinase catalytic domain by competitive binding assay
Measurement: Kd = 111 nM (pChEMBL 6.960000038146973)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora A kinase catalytic domain by competitive binding assay
Measurement: Kd = 58 nM (pChEMBL 7.239999771118164)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora A kinase catalytic domain by competitive binding assay
Measurement: Kd = 381 nM (pChEMBL 6.420000076293945)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora A kinase catalytic domain by competitive binding assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora A kinase catalytic domain by competitive binding assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora A kinase catalytic domain by competitive binding assay
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora A kinase catalytic domain by competitive binding assay
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora A kinase catalytic domain by competitive binding assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora A kinase catalytic domain by competitive binding assay
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
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 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 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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora A kinase catalytic domain by competitive binding assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora A kinase catalytic domain by competitive binding assay
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
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 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 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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora A kinase catalytic domain by competitive binding assay
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
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](Oc5ccc(F)cc5)[C@@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: MQWHYEKERKXFQY-ZEQRLZLVSA-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 = 15 nM (pChEMBL 7.820000171661377)
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](Oc5ccc(F)cc5F)[C@@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: NSWYQWBLEMTVKT-UPVQGACJSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 592.63, ALogP 4, HBA 10, HBD 4, PSA 132.7, QED 0.2
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](Oc5cc(F)cc(F)c5)[C@@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: NLXAJRNAHYRPPY-ZEQRLZLVSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 592.63, ALogP 4, HBA 10, HBD 4, PSA 132.7, QED 0.2
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@@H](O)[C@@H](Oc5ccc(F)cc5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: MQWHYEKERKXFQY-RPWUZVMVSA-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 574.64, ALogP 3.86, HBA 10, HBD 4, PSA 132.7, QED 0.21
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccc(S(N)(=O)=O)cc1
InChIKey: UDDMXLGFVDCGOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 596.75, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.26
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1cccc(S(N)(=O)=O)c1
InChIKey: NJYTXODBJNKKHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 596.75, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.26
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1Cc1ccc(S(N)(=O)=O)cc1
InChIKey: ASDLWBSDLJPGLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 610.78, ALogP 6.08, HBA 6, HBD 1, PSA 96.18, QED 0.25
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCc1ccc(S(N)(=O)=O)cc1
InChIKey: AXVQXDKRGPCGGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 624.81, ALogP 6.12, HBA 6, HBD 1, PSA 96.18, QED 0.23
Compound (SMILES): CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: JGEBLDKNWBUGRZ-HXUWFJFHSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.56, ALogP 2.15, HBA 8, HBD 1, PSA 115.65, QED 0.44
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: WYEFRBILENQYOH-CZHHEZJISA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPv1 receptor expressed in HEK293 cells assessed as stimulation of intracellular calcium level using Fluo4-AM dye based fluorimetric assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 384.6, ALogP 7.79, HBA 2, HBD 2, PSA 40.46, QED 0.29
Compound (SMILES): Cc1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: XLCNXDDEUFFHJM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR activity by TR-FRET assay
Measurement: IC50 = 60.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 440.55, ALogP 3.74, HBA 5, HBD 1, PSA 72.36, QED 0.66
Compound (SMILES): C#Cc1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: OIYDABDXSYUHNK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR activity by TR-FRET assay
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 450.54, ALogP 3.41, HBA 5, HBD 1, PSA 72.36, QED 0.61
Compound (SMILES): CCc1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: XDTMZEAHVJVNJG-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCb1 activity by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.57, ALogP 3.99, HBA 5, HBD 1, PSA 72.36, QED 0.65
Compound (SMILES): CCCc1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: OUQRQZVDADPPCN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR activity by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 468.6, ALogP 4.38, HBA 5, HBD 1, PSA 72.36, QED 0.62
Compound (SMILES): CC(C)c1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: BCKBFMYBIODXCX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR activity by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 468.6, ALogP 4.55, HBA 5, HBD 1, PSA 72.36, QED 0.61
Compound (SMILES): COc1ccc(-n2cc(CO)nn2)cc1
InChIKey: XBRPKFVAUMBVEI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced ethidium iodide uptake preincubated for 10 mins followed by ATP addition measured after 20 mins by spectrofluorometric analysis
Measurement: IC50 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 205.22, ALogP 0.77, HBA 5, HBD 1, PSA 60.17, QED 0.8
Compound (SMILES): O=Cc1cn(-c2ccccc2)nn1
InChIKey: AQBWYVZHTYJMES-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at P2X7 receptor in Swiss mouse peritoneal macrophages assessed as inhibition of ATP-induced current at holding potential of -60 mV preincubated for 5 mins followed by ATP addition measured after 5 mins by Whole cell patch-clamp analysis
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 173.17, ALogP 1.08, HBA 4, HBD 0, PSA 47.78, QED 0.64
Compound (SMILES): c1ccc(-c2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: YVKKYCJACTULJR-UHFFFAOYSA-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 assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 295.43, ALogP 4.61, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CC1(C)c2cc(N3CCN(C4COC4)CC3)c(CCC3CCCC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: WDSNMJGRLXTGIN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR activity by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 522.69, ALogP 5.55, HBA 5, HBD 1, PSA 72.36, QED 0.48
Compound (SMILES): Cn1nc(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)ccc1=O
InChIKey: OKPOOUTXUHAIJC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-NAMH from rat histamine H3 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 339.44, ALogP 2.84, HBA 5, HBD 0, PSA 47.36, QED 0.86
Compound (SMILES): Cn1nc(-c2ccc(OC3CCN(C4CCCC4)CC3)cc2)ccc1=O
InChIKey: DEYIRRKKIBYJGX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-NAMH from rat histamine H3 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 353.47, ALogP 3.23, HBA 5, HBD 0, PSA 47.36, QED 0.85
Compound (SMILES): Cn1nc(-c2ccc(C(=O)N3CCC[C@H]3CN3CCCC3)cc2)ccc1=O
InChIKey: BDAYYWQLRAMGNO-SFHVURJKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.47, ALogP 2.15, HBA 5, HBD 0, PSA 58.44, QED 0.83
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2cn(-c3ccccc3)nn2)[C@@H](O)[C@H](O)C1
InChIKey: FLIDIIDIPNIAQH-NFAWXSAZSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPX7
Assay: Competitive reversible inhibition of Mycobacterium tuberculosis type 2 dehydroquinase expressed in Escherichia coli BL21 (DE3) cells assessed as enone-carboxylate chromophore of 3-dehydroshikimate formation using 3-dehydroquinate as substrate preincubated with enzyme for 3 mins prior to substrate addition by UV spectrophotometric assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 317.3, ALogP -0.41, HBA 7, HBD 4, PSA 128.7, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCN(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: GYNUQDKANQWZSX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 434.89, ALogP 4.29, HBA 6, HBD 1, PSA 87.39, QED 0.52
Compound (SMILES): Cn1c(-c2noc(C3CCN(C(=O)Nc4ccccc4Cl)CC3)n2)nc2ccccc21
InChIKey: IQXSYOGKVODARC-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of of Bodipy-labelled cyclopamine binding to Smo expressed in COS-1 cells in presence of 20% NHS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 436.9, ALogP 4.69, HBA 6, HBD 1, PSA 89.08, QED 0.5
Compound (SMILES): N[C@H](CNc1nnc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: ULPHTBRVXJBSIQ-HNNXBMFYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1-mediated PRAS40 phosphorylation in human U87MG cells after 1 hr in presence of 5% FBS by ELISA assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 433.46, ALogP 3.7, HBA 6, HBD 3, PSA 92.93, QED 0.55
Compound (SMILES): O=C(NC(c1ccc(Cl)c(Cl)c1)C1CCNCC1)c1ccc2cnc(F)cc2c1
InChIKey: QFMBYPBOVSGXGC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1-mediated PRAS40 phosphorylation in human U87MG cells after 1 hr in presence of 5% FBS by ELISA assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 432.33, ALogP 5.15, HBA 3, HBD 2, PSA 54.02, QED 0.56
Compound (SMILES): O=C(N[C@@H](c1ccc(Cl)c(Cl)c1)C1CNC1)c1ccc2cnccc2c1
InChIKey: TWAIYMKBHKNSRO-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1-mediated PRAS40 phosphorylation in human U87MG cells after 1 hr in presence of 5% FBS by ELISA assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 386.28, ALogP 4.23, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): O=C(NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O)c1ccccc1
InChIKey: MDVFUMJBIBNOQG-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant CDC25B
Measurement: IC50 = 19380 nM (pChEMBL 4.710000038146973)
Descriptors: MW 443.47, ALogP 4.98, HBA 3, HBD 2, PSA 75.63, QED 0.4
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: OMYGRKDVWQTYOK-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant CDC25B
Measurement: IC50 = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 491.95, ALogP 5.57, HBA 3, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: SAHCXQRYOHADIJ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant CDC25B
Measurement: IC50 = 13730 nM (pChEMBL 4.860000133514404)
Descriptors: MW 507.95, ALogP 5.4, HBA 4, HBD 2, PSA 84.86, QED 0.3
Compound (SMILES): O=C(CCc1ccccc1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: CCERLVBAFHIACY-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant CDC25B
Measurement: IC50 = 15180 nM (pChEMBL 4.820000171661377)
Descriptors: MW 471.53, ALogP 5.3, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: RSYBBAMATGHJRC-RVDMUPIBSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant CDC25B
Measurement: IC50 = 14680 nM (pChEMBL 4.829999923706055)
Descriptors: MW 469.51, ALogP 5.38, HBA 3, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccccc1F)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: RMQATBQWGNSBOS-WYMLVPIESA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant CDC25B
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 487.5, ALogP 5.52, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): O=C(/C=C/c1cccc(F)c1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: MJDYIONLNFPARI-UKTHLTGXSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant CDC25B
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 487.5, ALogP 5.52, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: PKWDAQOUGNOSIH-RIYZIHGNSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant CDC25B
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 487.5, ALogP 5.52, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: FQVWUUJRODLBNO-WYMLVPIESA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant CDC25B
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 503.96, ALogP 6.04, HBA 3, HBD 2, PSA 75.63, QED 0.27
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: ZEYATNRWXGLTLA-UKTHLTGXSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant CDC25B
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 503.96, ALogP 6.04, HBA 3, HBD 2, PSA 75.63, QED 0.27
Compound (SMILES): Cc1cc(CC2SC(=O)NC2=O)cc(C)c1O
InChIKey: OOTSAFIQXKKJRR-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]-rosiglitazone from human recombinant C-terminal His-tagged cytosolic domain of mitoNEET (32-108) by scintillation proximity assay
Measurement: IC50 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 251.31, ALogP 1.9, HBA 4, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): Cc1cc(C)cc(CC2SC(=O)NC2=O)c1
InChIKey: HCBNBUGGNLNUTK-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by Cheng-Prusoff analysis
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 235.31, ALogP 2.2, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CN1C(=O)/C(=C\c2ccccc2)SC1=S
InChIKey: WGWHJLDAXAFZNG-VQHVLOKHSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]-rosiglitazone from human recombinant C-terminal His-tagged cytosolic domain of mitoNEET (32-108) by scintillation proximity assay
Measurement: IC50 = 15120 nM (pChEMBL 4.820000171661377)
Descriptors: MW 235.33, ALogP 2.52, HBA 3, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): O=C1NC(=O)/C(=C\c2cccc(Br)c2)S1
InChIKey: ULWSONREDISANN-VMPITWQZSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]-rosiglitazone from human recombinant C-terminal His-tagged cytosolic domain of mitoNEET (32-108) by scintillation proximity assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 284.13, ALogP 2.77, HBA 3, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): O=C(/C=C1/SC(=O)NC1=O)Nc1ccccc1
InChIKey: NAXSBLRSPVANEC-SOFGYWHQSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]-rosiglitazone from human recombinant C-terminal His-tagged cytosolic domain of mitoNEET (32-108) by scintillation proximity assay
Measurement: IC50 = 11050 nM (pChEMBL 4.960000038146973)
Descriptors: MW 248.26, ALogP 1.49, HBA 4, HBD 2, PSA 75.27, QED 0.78
Compound (SMILES): O=C(/C=C1/SC(=O)NC1=O)Nc1cccc(O)c1
InChIKey: LNNAUULOSPUWQC-VMPITWQZSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]-rosiglitazone from human recombinant C-terminal His-tagged cytosolic domain of mitoNEET (32-108) by scintillation proximity assay
Measurement: IC50 = 13650 nM (pChEMBL 4.869999885559082)
Descriptors: MW 264.26, ALogP 1.2, HBA 5, HBD 3, PSA 95.5, QED 0.7
Compound (SMILES): COC[C@H](O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
InChIKey: FUCKCIVGBCBZNP-MRXNPFEDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.95, ALogP 0.87, HBA 9, HBD 3, PSA 135.68, QED 0.48
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: JYXOBNUYKRNJJO-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of of Bodipy-labelled cyclopamine binding to Smo expressed in COS-1 cells in presence of 20% NHS after 4 to 6 hrs by FACS flow cytometric analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 406.49, ALogP 3.45, HBA 6, HBD 1, PSA 87.39, QED 0.72
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: NHXLMOGPVYXJNR-ATOGVRKGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30875
Assay: Tested for inhibition of radioligand binding to cloned somatostatin receptor mSSTR2b
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1637.91
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)Nc3cccc(CC(=O)O)c3)cc2)Oc2ccccc21
InChIKey: OZLBZTVVEQQRSA-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 3.84, HBA 5, HBD 2, PSA 88.1, QED 0.59
Compound (SMILES): CN1C[C@@H](COc2ccc(S(=O)(=O)Nc3cccc(CC(=O)O)c3)cc2)Oc2ccccc21
InChIKey: XUIPDSGIGVEFEK-FQEVSTJZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 468.53, ALogP 3.39, HBA 6, HBD 2, PSA 105.17, QED 0.52
Compound (SMILES): CN1C[C@@H](COc2ccc(NC(=O)c3cccc(CC(=O)O)c3)cc2)Oc2ccccc21
InChIKey: XBQDNUNBWGAMTQ-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 3.84, HBA 5, HBD 2, PSA 88.1, QED 0.59
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)N(C)c3cccc(CC(=O)O)c3)cc2)Oc2ccccc21
InChIKey: FEGSJJBRMHDBTF-QFIPXVFZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 446.5, ALogP 3.87, HBA 5, HBD 1, PSA 79.31, QED 0.59
Compound (SMILES): CCN(C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1)c1cccc(CC(=O)O)c1
InChIKey: BJVBKRYJOXRBAD-QHCPKHFHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 4.26, HBA 5, HBD 1, PSA 79.31, QED 0.54
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)Nc1cccc(CC(=O)O)c1
InChIKey: ITVNLYSUGGIKNZ-NRFANRHFSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 446.5, ALogP 4.15, HBA 5, HBD 2, PSA 88.1, QED 0.57
Compound (SMILES): Cc1ccc(CC(=O)O)cc1NC(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1C
InChIKey: BXGGCTPCRSAPDB-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 4.46, HBA 5, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): Cc1cc(CC(=O)O)cc(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)cc2C)c1
InChIKey: LYNRZWODOXOKCD-QFIPXVFZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 460.53, ALogP 4.46, HBA 5, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)Nc3cc(CC(=O)O)ccc3Cl)c(Cl)c2)Oc2ccccc21
InChIKey: UQHKLJCYYLWRGF-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 501.37, ALogP 5.15, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)Nc3cc(CC(=O)O)ccc3F)c(Cl)c2)Oc2ccccc21
InChIKey: NYJIUFYVDCEUIV-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse prostaglandin EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.91, ALogP 4.63, HBA 5, HBD 2, PSA 88.1, QED 0.51
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)ccc2c1
InChIKey: CGNIKISUVFSKGJ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by fluorescence assay
Measurement: IC50 = 108000 nM (pChEMBL 3.9700000286102295)
Descriptors: MW 234.3, ALogP 3.79, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2c(c1)ncn2Cc1ncc(F)cc1F)c1ccccc1
InChIKey: PIHRJUVRNRHPAG-LJQANCHMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 406.44, ALogP 4.64, HBA 4, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): Cl.NC1CCc2c(Br)cccc2CC1=O
InChIKey: LMXMZSXUJZMOTG-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 254.13, ALogP 1.83, HBA 2, HBD 1, PSA 43.09, QED 0.72
Compound (SMILES): Cl.NC1CCc2cccc(-c3ccccc3)c2CC1=O
InChIKey: QDLPFXRBZXAZRL-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Mus musculus
UniProt: P97449
Assay: Inhibition of mouse APN using L-leucine-p-nitroanilide as substrate measured every 10 mins for 2 hrs by spectrophotometric analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 251.33, ALogP 2.74, HBA 2, HBD 1, PSA 43.09, QED 0.79
Compound (SMILES): Cl.NC1CCc2c(Br)ccc(-c3ccccc3)c2CC1=O
InChIKey: VOSMOKNHAQQSQA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human APN
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 330.23, ALogP 3.5, HBA 2, HBD 1, PSA 43.09, QED 0.81
Compound (SMILES): CC(C)CCc1c(OCCCCCCC(=O)NO)ccc(CCC(=O)NO)c1O
InChIKey: UQMPTGLAYDPERB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 using Boc-Lys(Ac)-AMC as substrate incubated 30 mins before substrate addition measured after 30 mins post substrate addition by fluorescence assay
Measurement: IC50 = 15.93 nM (pChEMBL 7.800000190734863)
Descriptors: MW 410.51, ALogP 3.25, HBA 6, HBD 5, PSA 128.12, QED 0.18
Compound (SMILES): CC(C)CCc1c(OCCCCCCCC(=O)NO)ccc(CCC(=O)NO)c1O
InChIKey: CHQKSRGYKLCECS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 using Boc-Lys(Ac)-AMC as substrate incubated 30 mins before substrate addition measured after 30 mins post substrate addition by fluorescence assay
Measurement: IC50 = 14.16 nM (pChEMBL 7.849999904632568)
Descriptors: MW 424.54, ALogP 3.64, HBA 6, HBD 5, PSA 128.12, QED 0.17
Compound (SMILES): CC(C)CCc1c(OCCCCCCC(=O)NO)ccc2ccc(=O)oc12
InChIKey: KEVRYVQWWIUOTN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 using Boc-Lys(Ac)-AMC as substrate incubated 30 mins before substrate addition measured after 30 mins post substrate addition by fluorescence assay
Measurement: IC50 = 15.24 nM (pChEMBL 7.820000171661377)
Descriptors: MW 375.47, ALogP 4.22, HBA 5, HBD 2, PSA 88.77, QED 0.27
Compound (SMILES): CC(C)CCc1c(OCCCCCCC(=O)NO)ccc2c1OC(=O)CC2
InChIKey: LNONTANPNYDPKB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 using Boc-Lys(Ac)-AMC as substrate incubated 30 mins before substrate addition measured after 30 mins post substrate addition by fluorescence assay
Measurement: IC50 = 39.97 nM (pChEMBL 7.400000095367432)
Descriptors: MW 377.48, ALogP 3.96, HBA 5, HBD 2, PSA 84.86, QED 0.2
Compound (SMILES): Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1
InChIKey: NCRYSHBHDZWERB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 434.91, ALogP 4.53, HBA 6, HBD 2, PSA 97.97, QED 0.46
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncsc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: KUFZSPXXONLZCF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 419.89, ALogP 4.95, HBA 5, HBD 1, PSA 71.95, QED 0.47
Compound (SMILES): CC(=O)Nc1cn2nc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)ccc2n1
InChIKey: FHOXICOTPQTJOQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal His-tagged PI3Kbeta expressed in insect Sf9 cells using PI(4,5)P2 as substrate after 20 mins by alphascreen assay in presence of 20 uM ATP
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 460.88, ALogP 3.34, HBA 7, HBD 2, PSA 118.35, QED 0.44
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]ccc3c2)c1F
InChIKey: LVJGJCRNAGZHGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 394.4, ALogP 3.25, HBA 4, HBD 3, PSA 103.95, QED 0.6
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]ncc3c2)c1F
InChIKey: KTMFWXLIFRKSSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human MALME-3M cells after 1 hr by fluorescence analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 395.39, ALogP 2.64, HBA 5, HBD 3, PSA 116.84, QED 0.59
Compound (SMILES): O=C(Cc1ccc(F)c2cnccc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: OOXCRLOLUWLQCN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 432.28, ALogP 4.16, HBA 5, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): O=C(Cc1cccc2ncc(F)cc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: HDGJMVJJOYGVSR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 432.28, ALogP 4.16, HBA 5, HBD 2, PSA 83.56, QED 0.51