lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIKey: ZGHKGCZTOQVKBS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-tagged human BCRP expressed in MDCK2 cells pre-incubated for 30 mins followed by Hoechst 33342 addition and further incubated for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 428.45, ALogP 4.44, HBA 7, HBD 1, PSA 115.84, QED 0.34
Compound (SMILES): Cc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIKey: BZCPHNMRUHFTAH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-tagged human BCRP expressed in MDCK2 cells pre-incubated for 30 mins followed by Hoechst 33342 addition and further incubated for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 400.4, ALogP 3.8, HBA 7, HBD 1, PSA 115.84, QED 0.4
Compound (SMILES): COc1ccccc1-n1nnc(-c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIKey: ZRSXVNHPYYFFNS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-tagged human BCRP expressed in MDCK2 cells pre-incubated for 30 mins followed by Hoechst 33342 addition and further incubated for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 416.4, ALogP 3.5, HBA 8, HBD 1, PSA 125.07, QED 0.38
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)n2)c1
InChIKey: VTVFTFXYVIRFSS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-tagged human BCRP expressed in MDCK2 cells pre-incubated for 30 mins followed by Hoechst 33342 addition and further incubated for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 416.4, ALogP 3.5, HBA 8, HBD 1, PSA 125.07, QED 0.38
Compound (SMILES): COc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIKey: QONKIYDRXVUBPV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-tagged human BCRP expressed in MDCK2 cells pre-incubated for 30 mins followed by Hoechst 33342 addition and further incubated for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 416.4, ALogP 3.5, HBA 8, HBD 1, PSA 125.07, QED 0.38
Compound (SMILES): Cc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: MRPIPWQQHPAIGR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-tagged human BCRP expressed in MDCK2 cells pre-incubated for 30 mins followed by Hoechst 33342 addition and further incubated for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 423.4, ALogP 4.91, HBA 5, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): COc1ccccc1-n1nnc(-c2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)n1
InChIKey: WSVVREJKHFUOCD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-tagged human BCRP expressed in MDCK2 cells pre-incubated for 30 mins followed by Hoechst 33342 addition and further incubated for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 439.4, ALogP 4.61, HBA 6, HBD 1, PSA 81.93, QED 0.49
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: VBFRDQBFTFWPMD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-tagged human BCRP expressed in MDCK2 cells pre-incubated for 30 mins followed by Hoechst 33342 addition and further incubated for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 439.4, ALogP 4.61, HBA 6, HBD 1, PSA 81.93, QED 0.49
Compound (SMILES): COc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: GLKFHYWFVUWOTN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-tagged human BCRP expressed in MDCK2 cells pre-incubated for 30 mins followed by Hoechst 33342 addition and further incubated for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 439.4, ALogP 4.61, HBA 6, HBD 1, PSA 81.93, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccc(C(F)(F)F)cc3)n2)cc1OC
InChIKey: QIPCLAXOMKMKES-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-tagged human BCRP expressed in MDCK2 cells pre-incubated for 30 mins followed by Hoechst 33342 addition and further incubated for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 469.42, ALogP 4.62, HBA 7, HBD 1, PSA 91.16, QED 0.44
Compound (SMILES): CCOc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(OC)c(OC)c3)n2)cc1
InChIKey: XOHZXXIUIWVFAI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-tagged human BCRP expressed in MDCK2 cells pre-incubated for 30 mins followed by Hoechst 33342 addition and further incubated for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 445.48, ALogP 4, HBA 8, HBD 1, PSA 100.39, QED 0.44
Compound (SMILES): COc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(OC)c(OC)c3)n2)cc1
InChIKey: WQDOCDOPVJZUQZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-tagged human BCRP expressed in MDCK2 cells pre-incubated for 30 mins followed by Hoechst 33342 addition and further incubated for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 431.45, ALogP 3.61, HBA 8, HBD 1, PSA 100.39, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: CPVIOZQBGVKYLK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-tagged human BCRP expressed in MDCK2 cells pre-incubated for 30 mins followed by Hoechst 33342 addition and further incubated for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 439.4, ALogP 4.61, HBA 6, HBD 1, PSA 81.93, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccccc3OC)n2)cc1
InChIKey: QTYHIDADAYBDHC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-tagged human BCRP expressed in MDCK2 cells pre-incubated for 30 mins followed by Hoechst 33342 addition and further incubated for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 401.43, ALogP 3.6, HBA 7, HBD 1, PSA 91.16, QED 0.53
Compound (SMILES): CCCc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(OC)cc3)n2)cc1
InChIKey: BDXJLBIZTFCXIJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-tagged human BCRP expressed in MDCK2 cells pre-incubated for 30 mins followed by Hoechst 33342 addition and further incubated for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 413.48, ALogP 4.54, HBA 6, HBD 1, PSA 81.93, QED 0.48
Compound (SMILES): CCCc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccc(OC)cc3)n2)cc1
InChIKey: UZAOMABSLCWJBI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-tagged human BCRP expressed in MDCK2 cells pre-incubated for 30 mins followed by Hoechst 33342 addition and further incubated for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 413.48, ALogP 4.54, HBA 6, HBD 1, PSA 81.93, QED 0.48
Compound (SMILES): C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C
InChIKey: SDBITTRHSROXCY-SVSKDHLKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 11630 nM (pChEMBL 4.929999828338623)
Descriptors: MW 334.46, ALogP 2.23, HBA 4, HBD 3, PSA 77.76, QED 0.59
Compound (SMILES): C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(C)=O)C2(C)C
InChIKey: QLLYQJBDDLPYCB-VCZJDAANSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 18490 nM (pChEMBL 4.730000019073486)
Descriptors: MW 376.49, ALogP 2.8, HBA 5, HBD 2, PSA 83.83, QED 0.54
Compound (SMILES): C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(=O)CC)C2(C)C
InChIKey: QYNNSGRYULDQQR-JQSWMKJRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 15180 nM (pChEMBL 4.820000171661377)
Descriptors: MW 390.52, ALogP 3.19, HBA 5, HBD 2, PSA 83.83, QED 0.56
Compound (SMILES): C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(=O)CCCC)C2(C)C
InChIKey: YEUVKTDAQGRZKJ-QRSVPHDUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 41590 nM (pChEMBL 4.380000114440918)
Descriptors: MW 418.57, ALogP 3.97, HBA 5, HBD 2, PSA 83.83, QED 0.53
Compound (SMILES): C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(=O)CCCCC)C2(C)C
InChIKey: AWLXZOVFRXUEOU-ZXFYQFSHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 11450 nM (pChEMBL 4.940000057220459)
Descriptors: MW 432.6, ALogP 4.36, HBA 5, HBD 2, PSA 83.83, QED 0.38
Compound (SMILES): C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(=O)C(C)C)C2(C)C
InChIKey: SSRVGEPQFVRXRB-UGQFMZGKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 10620 nM (pChEMBL 4.96999979019165)
Descriptors: MW 404.55, ALogP 3.44, HBA 5, HBD 2, PSA 83.83, QED 0.54
Compound (SMILES): C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(=O)CC(C)C)C2(C)C
InChIKey: KLCWVBXRYXOLBL-LNLIPGPWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 418.57, ALogP 3.83, HBA 5, HBD 2, PSA 83.83, QED 0.54
Compound (SMILES): C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(=O)c1cccnc1)C2(C)C
InChIKey: OBXUSHQHYAGJKK-KPCSOJOSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 14780 nM (pChEMBL 4.829999923706055)
Descriptors: MW 439.55, ALogP 3.49, HBA 6, HBD 2, PSA 96.72, QED 0.54
Compound (SMILES): C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(=O)c1ccccc1)C2(C)C
InChIKey: ZRVMITYQBLHYCV-PQSONKEPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 22390 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.56, ALogP 4.1, HBA 5, HBD 2, PSA 83.83, QED 0.54
Compound (SMILES): C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(=O)Cc1ccccc1)C2(C)C
InChIKey: YFQHRPDPSXSSOI-XRDHPRQNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 452.59, ALogP 4.03, HBA 5, HBD 2, PSA 83.83, QED 0.53
Compound (SMILES): C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(=O)CCc1ccccc1)C2(C)C
InChIKey: KJZWNUZCNZQXBB-NODDNUCTSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 9890 nM (pChEMBL 5)
Descriptors: MW 466.62, ALogP 4.42, HBA 5, HBD 2, PSA 83.83, QED 0.51
Compound (SMILES): C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(=O)/C=C/c1ccccc1)C2(C)C
InChIKey: OUXKJZOXCNIKAY-NMHKMRIMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 12760 nM (pChEMBL 4.889999866485596)
Descriptors: MW 464.6, ALogP 4.5, HBA 5, HBD 2, PSA 83.83, QED 0.39
Compound (SMILES): C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(=O)Cc1cccc3ccccc13)C2(C)C
InChIKey: DVBFQRJYSDEJQZ-WQDGQXEHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 502.65, ALogP 5.18, HBA 5, HBD 2, PSA 83.83, QED 0.45
Compound (SMILES): C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](OC(C)=O)[C@@H]3[C@H]1OC(C)=O)C2(C)C
InChIKey: AHHNMYALXYJDHA-ATXBKXTBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 418.53, ALogP 3.37, HBA 6, HBD 1, PSA 89.9, QED 0.55
Compound (SMILES): C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](OC(=O)CC)[C@@H]3[C@H]1OC(=O)CC)C2(C)C
InChIKey: ZJTPJBDFBRYRFU-ZLOZWHEQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 12110 nM (pChEMBL 4.920000076293945)
Descriptors: MW 446.58, ALogP 4.15, HBA 6, HBD 1, PSA 89.9, QED 0.52
Compound (SMILES): C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](OC(=O)CCC)[C@@H]3[C@H]1OC(=O)CCC)C2(C)C
InChIKey: SVDDTJLIGQQGHU-GNOZHCNXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 14490 nM (pChEMBL 4.840000152587891)
Descriptors: MW 474.64, ALogP 4.93, HBA 6, HBD 1, PSA 89.9, QED 0.43
Compound (SMILES): C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](OC(=O)CCCCC)[C@@H]3[C@H]1OC(=O)CCCCC)C2(C)C
InChIKey: IHYGYCSRZDIQRN-COMQWSMYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 18510 nM (pChEMBL 4.730000019073486)
Descriptors: MW 530.75, ALogP 6.5, HBA 6, HBD 1, PSA 89.9, QED 0.2
Compound (SMILES): C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@H]1OC(=O)c1ccccc1)C2(C)C
InChIKey: LERXITJLYJDHKL-LKKVLRARSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 542.67, ALogP 5.96, HBA 6, HBD 1, PSA 89.9, QED 0.38
Compound (SMILES): C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](OC(=O)Cc4ccccc4)[C@@H]3[C@H]1OC(=O)Cc1ccccc1)C2(C)C
InChIKey: QNLAWXBDHBVLPK-WSFLWUFGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 13130 nM (pChEMBL 4.880000114440918)
Descriptors: MW 570.73, ALogP 5.82, HBA 6, HBD 1, PSA 89.9, QED 0.35
Compound (SMILES): C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](OC(=O)CCc4ccccc4)[C@@H]3[C@H]1OC(=O)CCc1ccccc1)C2(C)C
InChIKey: IVZJVICSFORUKC-XLSMCUMXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 27040 nM (pChEMBL 4.570000171661377)
Descriptors: MW 598.78, ALogP 6.6, HBA 6, HBD 1, PSA 89.9, QED 0.27
Compound (SMILES): C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](OC(=O)Cc4cccc5ccccc45)[C@@H]3[C@H]1OC(=O)Cc1cccc3ccccc13)C2(C)C
InChIKey: DTDSCHSRRDYTOH-KCDANPIGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 24930 nM (pChEMBL 4.599999904632568)
Descriptors: MW 670.85, ALogP 8.13, HBA 6, HBD 1, PSA 89.9, QED 0.16
Compound (SMILES): C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](OC(=O)CC)[C@@H]3[C@H]1OC(=O)c1ccccc1)C2(C)C
InChIKey: WHRFFRSDMJRELL-YIADYUPGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 494.63, ALogP 5.06, HBA 6, HBD 1, PSA 89.9, QED 0.46
Compound (SMILES): C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](OC(=O)CC)[C@@H]3[C@H]1OC(=O)Cc1ccccc1)C2(C)C
InChIKey: SALMAXRXMSBKQG-HFVPVWBUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 508.66, ALogP 4.99, HBA 6, HBD 1, PSA 89.9, QED 0.45
Compound (SMILES): C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](OC(=O)CC)[C@@H]3[C@H]1OC(=O)Cc1cccc3ccccc13)C2(C)C
InChIKey: OODLQVULCFDNPD-VEOUJPFZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 558.72, ALogP 6.14, HBA 6, HBD 1, PSA 89.9, QED 0.35
Compound (SMILES): C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@H]1OC(=O)Cc1cccc3ccccc13)C2(C)C
InChIKey: CXFZCOZTESSTPV-YSTRMCNCSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 606.76, ALogP 7.04, HBA 6, HBD 1, PSA 89.9, QED 0.25
Compound (SMILES): C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](OC(=O)/C=C/c4ccccc4)[C@@H]3[C@H]1OC(=O)c1ccccc1)C2(C)C
InChIKey: UUSNNUYHVHZVNF-ZPPQOJNLSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 568.71, ALogP 6.36, HBA 6, HBD 1, PSA 89.9, QED 0.26
Compound (SMILES): C=C1CCC(=C(C)C)[C@H]2C[C@@H](C)C(=O)[C@@]3(C[C@H](C)[C@H](OC(C)=O)[C@@H]3[C@H]1OC(C)=O)O2
InChIKey: DKRGQLLCMAMYRR-CYFJHMPTSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 18610 nM (pChEMBL 4.730000019073486)
Descriptors: MW 418.53, ALogP 3.93, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): C=C1CC[C@H]2[C@@H]([C@@H]3O[C@]4(C[C@H](C)[C@H](OC(=O)c5ccccc5)[C@@H]4[C@H]1OC(=O)c1ccccc1)C(=O)[C@@H]3C)C2(C)C
InChIKey: FPJQIXWOFKRTIB-NEKOWBRQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 10620 nM (pChEMBL 4.96999979019165)
Descriptors: MW 542.67, ALogP 6.06, HBA 6, HBD 0, PSA 78.9, QED 0.35
Compound (SMILES): C=C1CC[C@H]2[C@@H]([C@@H]3O[C@]4(C[C@H](C)[C@H](OC(=O)Cc5ccccc5)[C@@H]4[C@H]1OC(=O)Cc1ccccc1)C(=O)[C@@H]3C)C2(C)C
InChIKey: WZCLNLLXUVGLBQ-DFNZRSSHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 21030 nM (pChEMBL 4.679999828338623)
Descriptors: MW 570.73, ALogP 5.92, HBA 6, HBD 0, PSA 78.9, QED 0.32
Compound (SMILES): C=C1CC[C@H]2[C@@H]([C@@H]3O[C@]4(C[C@H](C)[C@H](OC(=O)CCc5ccccc5)[C@@H]4[C@H]1OC(=O)CCc1ccccc1)C(=O)[C@@H]3C)C2(C)C
InChIKey: GVMMYCXUPONHIU-FOIBGWKUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 21570 nM (pChEMBL 4.670000076293945)
Descriptors: MW 598.78, ALogP 6.7, HBA 6, HBD 0, PSA 78.9, QED 0.25
Compound (SMILES): C=C1CC[C@H]2[C@@H]([C@@H]3O[C@]4(C[C@H](C)[C@H](OC(C)=O)[C@@H]4[C@H]1OC(C)=O)C(=O)[C@H]3C)C2(C)C
InChIKey: FYOOSCHMWUGTQG-CUNPXZAYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 418.53, ALogP 3.47, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): C=C1CC[C@H]2[C@@H]([C@@H]3O[C@]4(C[C@H](C)[C@H](OC(=O)CCC)[C@@H]4[C@H]1OC(=O)CCC)C(=O)[C@H]3C)C2(C)C
InChIKey: HBWXXAXDCGKLIM-WZNMOIQYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 11520 nM (pChEMBL 4.940000057220459)
Descriptors: MW 474.64, ALogP 5.03, HBA 6, HBD 0, PSA 78.9, QED 0.4
Compound (SMILES): C=C1CC[C@H]2[C@@H]([C@@H]3O[C@]4(C[C@H](C)[C@H](OC(=O)CCCCC)[C@@H]4[C@H]1OC(=O)CCCCC)C(=O)[C@H]3C)C2(C)C
InChIKey: ZONPMOQMIUBHJE-ZJNNWFIPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 530.75, ALogP 6.59, HBA 6, HBD 0, PSA 78.9, QED 0.18
Compound (SMILES): C=C1CC[C@H]2[C@@H]([C@@H]3O[C@]4(C[C@H](C)[C@H](OC(=O)c5ccccc5)[C@@H]4[C@H]1OC(=O)c1ccccc1)C(=O)[C@H]3C)C2(C)C
InChIKey: FPJQIXWOFKRTIB-XPGKNCBNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 20490 nM (pChEMBL 4.690000057220459)
Descriptors: MW 542.67, ALogP 6.06, HBA 6, HBD 0, PSA 78.9, QED 0.35
Compound (SMILES): C=C1CC[C@H]2[C@@H]([C@@H]3O[C@]4(C[C@H](C)[C@H](OC(=O)Cc5ccccc5)[C@@H]4[C@H]1OC(=O)Cc1ccccc1)C(=O)[C@H]3C)C2(C)C
InChIKey: WZCLNLLXUVGLBQ-SSYBCRHQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 16380 nM (pChEMBL 4.789999961853027)
Descriptors: MW 570.73, ALogP 5.92, HBA 6, HBD 0, PSA 78.9, QED 0.32
Compound (SMILES): C=C1CC[C@H]2[C@@H]([C@@H]3O[C@]4(C[C@H](C)[C@H](OC(=O)CCc5ccccc5)[C@@H]4[C@H]1OC(=O)CCc1ccccc1)C(=O)[C@H]3C)C2(C)C
InChIKey: GVMMYCXUPONHIU-ZHXGJHGBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 29170 nM (pChEMBL 4.539999961853027)
Descriptors: MW 598.78, ALogP 6.7, HBA 6, HBD 0, PSA 78.9, QED 0.25
Compound (SMILES): C=C1CC[C@H]2[C@@H]([C@@H]3O[C@]4(C[C@H](C)[C@H](OC(=O)/C=C/c5ccccc5)[C@@H]4[C@H]1OC(=O)/C=C/c1ccccc1)C(=O)[C@H]3C)C2(C)C
InChIKey: AUUBZIZJHIIHKE-WZUNYYRUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 9680 nM (pChEMBL 5.010000228881836)
Descriptors: MW 594.75, ALogP 6.86, HBA 6, HBD 0, PSA 78.9, QED 0.21
Compound (SMILES): C=C1CC[C@H]2[C@@H]([C@@H]3O[C@]4(C[C@H](C)[C@H](OC(=O)Cc5cccc6ccccc56)[C@@H]4[C@H]1OC(=O)Cc1cccc4ccccc14)C(=O)[C@H]3C)C2(C)C
InChIKey: YXEZGKZNQOWNCV-RXVDTOOSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MCF7/ADR cells assessed as reversal of multidrug resistance at 10 uM by measuring EC50 for adriamycin-induced cytotoxicity after 48 hrs by SRB colorimetric assay
Measurement: EC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 670.85, ALogP 8.22, HBA 6, HBD 0, PSA 78.9, QED 0.15
Compound (SMILES): C[N+](C)(C)c1ccc2c(c1)C=CS(=O)(=O)O2.[I-]
InChIKey: YJDZXBJBFOKFLP-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhdydrase-2 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 240.3, ALogP 1.58, HBA 3, HBD 0, PSA 43.37, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: LRRPQMRKRLKGRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhdydrase-2 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 239.25, ALogP 1.34, HBA 4, HBD 1, PSA 72.47, QED 0.75
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: VKDQGGBNYWRJLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhdydrase-2 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.33, ALogP 2.36, HBA 4, HBD 1, PSA 72.47, QED 0.8
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccccc1
InChIKey: ZMFIHECYAFMGFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhdydrase-2 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.32, ALogP 2.63, HBA 4, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIKey: GMKXKWVLFJXVNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhdydrase-2 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.35, ALogP 2.94, HBA 4, HBD 1, PSA 72.47, QED 0.86
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccccc1Br
InChIKey: VXEJEAGIINPLHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhdydrase-2 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.22, ALogP 3.39, HBA 4, HBD 1, PSA 72.47, QED 0.81
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccccc1I
InChIKey: OLQGNUICXQMICD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhdydrase-2 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.22, ALogP 3.24, HBA 4, HBD 1, PSA 72.47, QED 0.59
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: GFOLZNDUNZBHIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhdydrase-2 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.35, ALogP 2.56, HBA 4, HBD 1, PSA 72.47, QED 0.88
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1cccs1
InChIKey: OXEGLSJFNFBSPI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhdydrase-2 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 2.69, HBA 5, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccco1
InChIKey: JDEJEKZOHJQDAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhdydrase-2 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.28, ALogP 2.22, HBA 5, HBD 1, PSA 85.61, QED 0.86
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1cccnc1
InChIKey: GTHIJCJLWWAGRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhdydrase-2 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.31, ALogP 2.03, HBA 5, HBD 1, PSA 85.36, QED 0.86
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccncc1
InChIKey: FODQFPLTJUCKRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhdydrase-2 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.31, ALogP 2.03, HBA 5, HBD 1, PSA 85.36, QED 0.86
Compound (SMILES): COc1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: OQTUEYAGKZGCTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhdydrase-2 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 212.23, ALogP 1.39, HBA 4, HBD 0, PSA 52.6, QED 0.66
Compound (SMILES): N#Cc1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: DRNUHNOZFFNRAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhdydrase-2 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 207.21, ALogP 1.25, HBA 4, HBD 0, PSA 67.16, QED 0.6
Compound (SMILES): C=C(C)[C@@H]1CCc2cc(O[C@@H]3O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)cc(C)c2C1
InChIKey: IBKYMZARVDRFQT-PFQWCQPSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of human immunodeficiency virus-1 reverse transcriptase associated RNase H activity using using 18-nucleotide 3,-fluorescein-labeled RNA substrate by fluorescence resonance energy transfer assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 536.57, ALogP 0.38, HBA 10, HBD 5, PSA 180.05, QED 0.22
Compound (SMILES): Cc1cc(=O)c(O[C@@H]2O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C[C@H](C(C)(C)O)CC2
InChIKey: VHEIRYSOAGPSSD-TWMDVTLASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of human immunodeficiency virus-1 reverse transcriptase associated RNase H activity using using 18-nucleotide 3,-fluorescein-labeled RNA substrate by fluorescence resonance energy transfer assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 554.59, ALogP -0.42, HBA 11, HBD 6, PSA 200.28, QED 0.22
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCCNC(C)=O)cc(C)nc23)cc1OC
InChIKey: FZPVOGSJCDLHJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase type 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BTU6
Assay: Inhibition of PI4K2alpha (unknown origin) assessed as hydrolysis of ATP for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.45, ALogP 2.58, HBA 7, HBD 2, PSA 89.78, QED 0.61
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCCNC(=O)C(C)C)cc(C)nc23)cc1OC
InChIKey: DNJZVYYJYOBRHR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase type 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BTU6
Assay: Inhibition of PI4K2alpha (unknown origin) assessed as hydrolysis of ATP for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.51, ALogP 3.21, HBA 7, HBD 2, PSA 89.78, QED 0.55
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCCNS(C)(=O)=O)cc(C)nc23)cc1OC
InChIKey: KBKJZURSVLNLLH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase type 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BTU6
Assay: Inhibition of PI4K2alpha (unknown origin) assessed as hydrolysis of ATP for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.51, ALogP 1.99, HBA 8, HBD 2, PSA 106.85, QED 0.54
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCCOC(C)=O)cc(C)nc23)cc1OC
InChIKey: FKUYPWIYULBYKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase type 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BTU6
Assay: Inhibition of PI4K2alpha (unknown origin) assessed as hydrolysis of ATP for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.44, ALogP 3.01, HBA 8, HBD 1, PSA 86.98, QED 0.49
Compound (SMILES): COc1ccc(-c2c(C)nc3c(NCCN4CCOCC4)ccnn23)cc1OC
InChIKey: CFLABOGUXKYRSK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase type 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BTU6
Assay: Inhibition of PI4K2alpha (unknown origin) assessed as hydrolysis of ATP for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.48, ALogP 2.47, HBA 8, HBD 1, PSA 73.15, QED 0.66
Compound (SMILES): COc1ccc(-c2c(C)nc3c(NCCNC(C)=O)cc(Cl)nn23)cc1OC
InChIKey: BENVEUQOMWIBNI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase type 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BTU6
Assay: Inhibition of PI4K2alpha (unknown origin) assessed as hydrolysis of ATP for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.87, ALogP 2.92, HBA 7, HBD 2, PSA 89.78, QED 0.59
Compound (SMILES): CC(=O)NCCNc1cc(Cl)nn2c(-c3ccc(F)c(C=O)c3)c(C)nc12
InChIKey: AHIAFMSFOPJWHU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase type 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BTU6
Assay: Inhibition of PI4K2alpha (unknown origin) assessed as hydrolysis of ATP for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.82, ALogP 2.86, HBA 6, HBD 2, PSA 88.39, QED 0.5
Compound (SMILES): CC(=O)NCCNc1cc(Cl)nn2c(-c3cccc(S(=O)(=O)NC(C)C)c3)c(C)nc12
InChIKey: GRXNKBNXVBDVRK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase type 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BTU6
Assay: Inhibition of PI4K2alpha (unknown origin) assessed as hydrolysis of ATP for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.98, ALogP 2.59, HBA 7, HBD 3, PSA 117.49, QED 0.44
Compound (SMILES): COc1ccc(-c2c(C)nc3c(NCCNC(C)=O)ccnn23)cc1OC
InChIKey: QEQHXLUUDIQJPT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase type 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BTU6
Assay: Inhibition of PI4K2alpha (unknown origin) assessed as hydrolysis of ATP for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.43, ALogP 2.27, HBA 7, HBD 2, PSA 89.78, QED 0.62
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N)cc(Cl)nn23)cc1OC
InChIKey: QKMGMIGTYUUELE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase type 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BTU6
Assay: Inhibition of PI4K2alpha (unknown origin) assessed as hydrolysis of ATP for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.76, ALogP 2.96, HBA 6, HBD 1, PSA 74.67, QED 0.8
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2ccccc2)c1
InChIKey: NWCGMVZMWBRLEX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP and 200 uM ATP
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 440.48, ALogP 4.85, HBA 4, HBD 3, PSA 97.11, QED 0.4
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: QSKQVZWVLOIIEV-NSHDSACASA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP and 200 uM ATP
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1
InChIKey: AAOIMAQOGVHHKE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP and 200 uM ATP
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 498.51, ALogP 4.64, HBA 6, HBD 3, PSA 123.41, QED 0.32
Compound (SMILES): COC(=O)Cc1cccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1
InChIKey: AQCRFIIWEURQID-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP and 200 uM ATP
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 512.54, ALogP 4.57, HBA 6, HBD 3, PSA 123.41, QED 0.3
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)cc1
InChIKey: MXWDBTLNBKIMEX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP and 200 uM ATP
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 498.51, ALogP 4.64, HBA 6, HBD 3, PSA 123.41, QED 0.32
Compound (SMILES): COC(=O)Cc1ccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)cc1
InChIKey: DLWQQUOEEMNFFO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP and 200 uM ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 512.54, ALogP 4.57, HBA 6, HBD 3, PSA 123.41, QED 0.3
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1
InChIKey: JXWDPTLHNKRBKV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 484.49, ALogP 4.55, HBA 5, HBD 4, PSA 134.41, QED 0.3
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2cccc(CC(=O)O)c2)c1
InChIKey: XUOQRJMTEYIJSL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 498.51, ALogP 4.48, HBA 5, HBD 4, PSA 134.41, QED 0.28
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2ccc(C(=O)O)cc2)c1
InChIKey: AWCICFNPDSIOPU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 484.49, ALogP 4.55, HBA 5, HBD 4, PSA 134.41, QED 0.3
Compound (SMILES): NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2ccc(CC(=O)O)cc2)c1
InChIKey: KLTXHROXPUSIPD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 498.51, ALogP 4.48, HBA 5, HBD 4, PSA 134.41, QED 0.28
Compound (SMILES): CC(C)OC(=O)c1cccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1
InChIKey: KPLFUEGIOGZWKT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 526.57, ALogP 5.42, HBA 6, HBD 3, PSA 123.41, QED 0.26
Compound (SMILES): CCCCOC(=O)c1cccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1
InChIKey: QPKXNVVTKFCAMU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 540.6, ALogP 5.81, HBA 6, HBD 3, PSA 123.41, QED 0.17
Compound (SMILES): CCC(C)OC(=O)c1cccc(NC(=O)c2cccc(-c3cc(C(=O)Nc4ccncc4F)ccc3CN)c2)c1
InChIKey: FSXWOYZHDRWNTD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 540.6, ALogP 5.81, HBA 6, HBD 3, PSA 123.41, QED 0.23