lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)Cc1cccc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)n1
InChIKey: QRVWMWPFAKMZQT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 407.52, ALogP 4.25, HBA 4, HBD 2, PSA 77.57, QED 0.75
Compound (SMILES): Cc1cnc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)cn1
InChIKey: ABTODZKWEKKTIC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 337.38, ALogP 3.11, HBA 4, HBD 2, PSA 87.22, QED 0.88
Compound (SMILES): Cc1nccnc1NC(=O)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: LEBKMPSDNMCBGO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.38, ALogP 3.11, HBA 4, HBD 2, PSA 87.22, QED 0.88
Compound (SMILES): Cc1cncc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)n1
InChIKey: DQVLNFBISYHATC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 337.38, ALogP 3.11, HBA 4, HBD 2, PSA 87.22, QED 0.88
Compound (SMILES): O=C(Nc1ccc2ccccc2n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: AWEGSLJDAPXFHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 372.43, ALogP 4.56, HBA 3, HBD 2, PSA 74.33, QED 0.69
Compound (SMILES): COc1cc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)nc2ccccc12
InChIKey: CIQQNJQVGQVLBS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 402.45, ALogP 4.57, HBA 4, HBD 2, PSA 83.56, QED 0.67
Compound (SMILES): O=C(Nc1cc(CF)ccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: BHGNYQXAUNNTRE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 354.39, ALogP 3.88, HBA 3, HBD 2, PSA 74.33, QED 0.88
Compound (SMILES): c1ccc2c(c1)CC(CN1CCC3(CCc4ccccc43)CC1)CO2
InChIKey: SNUYVAGJPNKKOA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 5.65 nM (pChEMBL 8.25)
Descriptors: MW 333.48, ALogP 4.22, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): c1ccc2c(c1)CCC(CN1CCC3(CCc4ccccc43)CC1)C2
InChIKey: YJMRQGRZSJFPFQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 5.55 nM (pChEMBL 8.260000228881836)
Descriptors: MW 331.5, ALogP 4.77, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): NC(=O)N1Cc2ccccc2CC1CN1CCC2(CCc3ccccc32)CC1
InChIKey: ADEPJPWGRSNLTK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 375.52, ALogP 3.47, HBA 2, HBD 1, PSA 49.57, QED 0.87
Compound (SMILES): COc1cccc2c1CC[C@H](NC(=O)N(C)C)C2
InChIKey: JZJRNNWTYHSFGH-NSHDSACASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate by spectrophotometric analysis
Measurement: IC50 = 17.42 nM (pChEMBL 7.760000228881836)
Descriptors: MW 248.33, ALogP 1.82, HBA 2, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1ccc2c(c1)CCC(NC(=O)N(C)C)C2
InChIKey: YEUPQAFFNFOQJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate by spectrophotometric analysis
Measurement: IC50 = 11.67 nM (pChEMBL 7.929999828338623)
Descriptors: MW 248.33, ALogP 1.82, HBA 2, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1ccc2c(c1)C[C@@H](NC(=O)N(C)C)CC2
InChIKey: NTWUGWNPVACDLR-LBPRGKRZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate by spectrophotometric analysis
Measurement: IC50 = 9.27 nM (pChEMBL 8.029999732971191)
Descriptors: MW 248.33, ALogP 1.82, HBA 2, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1cccc2c1CCC(NS(=O)(=O)N(C)C)C2
InChIKey: LUSWQSMTZUPZOA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate by spectrophotometric analysis
Measurement: IC50 = 70.44 nM (pChEMBL 7.150000095367432)
Descriptors: MW 284.38, ALogP 0.95, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): COc1ccc2c(c1)CCC(NS(=O)(=O)N(C)C)C2
InChIKey: FGLFSCKOWSXYQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate by spectrophotometric analysis
Measurement: IC50 = 8.25 nM (pChEMBL 8.079999923706055)
Descriptors: MW 284.38, ALogP 0.95, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): COc1ccc2c(c1)CC(NS(=O)(=O)N(C)C)CC2
InChIKey: VSKWWYNXPZTTMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate by spectrophotometric analysis
Measurement: IC50 = 8.66 nM (pChEMBL 8.0600004196167)
Descriptors: MW 284.38, ALogP 0.95, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): CN(C)C(=O)N[C@H]1CCc2c(O)cccc2C1
InChIKey: JCGJTFBZTOZPAF-JTQLQIEISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate by spectrophotometric analysis
Measurement: IC50 = 74.69 nM (pChEMBL 7.130000114440918)
Descriptors: MW 234.3, ALogP 1.52, HBA 2, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): CN(C)C(=O)NC1CCc2cc(O)ccc2C1
InChIKey: XNDCARDVIREOCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate by spectrophotometric analysis
Measurement: IC50 = 52.08 nM (pChEMBL 7.28000020980835)
Descriptors: MW 234.3, ALogP 1.52, HBA 2, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): CN(C)C(=O)N[C@H]1CCc2ccc(O)cc2C1
InChIKey: VUTDSMCTIDTUEP-NSHDSACASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by spectrophotometric analysis
Measurement: IC50 = 9.95 nM (pChEMBL 8)
Descriptors: MW 234.3, ALogP 1.52, HBA 2, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): CN(C)S(=O)(=O)NC1CCc2c(O)cccc2C1
InChIKey: QSMQIDSXAKBFRV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by spectrophotometric analysis
Measurement: IC50 = 157.54 nM (pChEMBL 6.800000190734863)
Descriptors: MW 270.35, ALogP 0.65, HBA 3, HBD 2, PSA 69.64, QED 0.85
Compound (SMILES): CN(C)S(=O)(=O)N[C@H]1CCc2cc(O)ccc2C1
InChIKey: ZALMTBIBEGCEJF-NSHDSACASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by spectrophotometric analysis
Measurement: IC50 = 29.72 nM (pChEMBL 7.53000020980835)
Descriptors: MW 270.35, ALogP 0.65, HBA 3, HBD 2, PSA 69.64, QED 0.85
Compound (SMILES): CN(C)S(=O)(=O)NC1CCc2ccc(O)cc2C1
InChIKey: JLIPZZZIHAMHFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by spectrophotometric analysis
Measurement: IC50 = 29.29 nM (pChEMBL 7.53000020980835)
Descriptors: MW 270.35, ALogP 0.65, HBA 3, HBD 2, PSA 69.64, QED 0.85
Compound (SMILES): O=C(Cc1cccs1)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: PUVHWUMZTLKKTH-YMIJDRNOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 567.11, ALogP 4.16, HBA 7, HBD 4, PSA 103.95, QED 0.26
Compound (SMILES): O=C(CSc1ccccc1)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: CIAWWULJJWYJRF-GEBXWWPGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 2091 nM (pChEMBL 5.679999828338623)
Descriptors: MW 593.15, ALogP 4.65, HBA 7, HBD 4, PSA 103.95, QED 0.21
Compound (SMILES): COC(=O)C(=O)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UZDYFYYKVXSYFM-DNMDETFRSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 5758 nM (pChEMBL 5.239999771118164)
Descriptors: MW 528.99, ALogP 2.03, HBA 8, HBD 4, PSA 130.25, QED 0.28
Compound (SMILES): CCOC(=O)C(=O)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: JOMFQRSAICZEOR-VRCQNKPTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 543.02, ALogP 2.42, HBA 8, HBD 4, PSA 130.25, QED 0.27
Compound (SMILES): COC(=O)CC(=O)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: KBNLLFFWZMJVBR-QCCXDOPZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 543.02, ALogP 2.42, HBA 8, HBD 4, PSA 130.25, QED 0.25
Compound (SMILES): CCOC(=O)CC(=O)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HXLVZYYGIMPEJH-PWWSGAPCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 557.04, ALogP 2.81, HBA 8, HBD 4, PSA 130.25, QED 0.24
Compound (SMILES): CCOC(=O)CCC(=O)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: JOPZBCFUUBUUKX-VLYBHXKQSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 571.07, ALogP 3.2, HBA 8, HBD 4, PSA 130.25, QED 0.28
Compound (SMILES): O=C(O)CC(=O)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: FYBKOFHVQAGICW-ZJQFWPFFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 3441 nM (pChEMBL 5.460000038146973)
Descriptors: MW 528.99, ALogP 2.33, HBA 7, HBD 5, PSA 141.25, QED 0.28
Compound (SMILES): O=C(NCCCl)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YGEARPRQNRWJTC-XDXGNBCUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 548.47, ALogP 3.28, HBA 6, HBD 5, PSA 115.98, QED 0.28
Compound (SMILES): O=C(NCCCCl)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: IFUWGSVDQMFXFU-UIKHAHSZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 562.49, ALogP 3.67, HBA 6, HBD 5, PSA 115.98, QED 0.2
Compound (SMILES): CCOC(=O)CNC(=O)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UXHNHNHVCHAELT-FSKOWZIRSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 572.06, ALogP 2.61, HBA 8, HBD 5, PSA 142.28, QED 0.25
Compound (SMILES): CCOC(=O)NC(=O)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: WWGZZCPJSMTJKK-XDXGNBCUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 1004 nM (pChEMBL 6)
Descriptors: MW 558.03, ALogP 3.2, HBA 8, HBD 5, PSA 142.28, QED 0.3
Compound (SMILES): CNC(=S)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UARCHXTVNWKXKS-PRDVQWLOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 516.06, ALogP 2.84, HBA 6, HBD 5, PSA 98.91, QED 0.32
Compound (SMILES): CCNC(=S)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ITWJEPILVOURMC-XDXGNBCUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 530.09, ALogP 3.23, HBA 6, HBD 5, PSA 98.91, QED 0.3
Compound (SMILES): CCOC(=O)CNC(=S)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NEJBIXBMWXHAFX-FSKOWZIRSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 588.13, ALogP 2.77, HBA 8, HBD 5, PSA 125.21, QED 0.19
Compound (SMILES): COCCCNC(=S)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: SUWMOWQQMQKOGJ-TWHDSSIESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 574.14, ALogP 3.24, HBA 7, HBD 5, PSA 108.14, QED 0.19
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)O[C@H](CNC(=S)Nc2ccc(Cl)cc2)[C@H]1O
InChIKey: OUOCMCGUTBVWEG-LXRLAABLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 612.58, ALogP 5.38, HBA 6, HBD 5, PSA 98.91, QED 0.18
Compound (SMILES): CCN(C)c1ccc(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc1
InChIKey: MVVCEZDPBGRCQE-PXNMLYILSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate after 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 311.34, ALogP 3.17, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): CCN(CC)c1ccc(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc1
InChIKey: JLRRWGCAQVWDDE-MFOYZWKCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate after 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 325.36, ALogP 3.56, HBA 5, HBD 2, PSA 70, QED 0.84
Compound (SMILES): O=C1/C(=C/c2ccc(N3CCCC3)cc2)Oc2cc(O)cc(O)c21
InChIKey: DIASQRPJPWYSCA-MFOYZWKCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate after 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 323.35, ALogP 3.31, HBA 5, HBD 2, PSA 70, QED 0.83
Compound (SMILES): CN1CCN(c2ccc(/C=C3\Oc4cc(O)cc(O)c4C3=O)cc2)CC1
InChIKey: BYQAZJBJTJTWLI-ZDLGFXPLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate after 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 352.39, ALogP 2.47, HBA 6, HBD 2, PSA 73.24, QED 0.81
Compound (SMILES): COc1cc(O)c2c(c1)O/C(=C\c1ccc(N(C)C)cc1)C2=O
InChIKey: HWFCNSUNDWSXSB-PXNMLYILSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate after 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 311.34, ALogP 3.08, HBA 5, HBD 1, PSA 59, QED 0.88
Compound (SMILES): COc1cc(O)c2c(c1)O/C(=C\c1ccc(N3CCCCC3)cc1)C2=O
InChIKey: APPJSPLSLCAGEG-ODLFYWEKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate after 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 351.4, ALogP 4.01, HBA 5, HBD 1, PSA 59, QED 0.85
Compound (SMILES): COc1cc(O)c2c(c1)O/C(=C\c1ccc(N3CCOCC3)cc1)C2=O
InChIKey: CZMAMMYLYSCPJT-ZDLGFXPLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate after 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 353.37, ALogP 2.85, HBA 6, HBD 1, PSA 68.23, QED 0.86
Compound (SMILES): C[C@@H]1[C@@H](Nc2ncnc3c2nn2ccccc32)C[C@H]2C[C@@H]1C2(C)C
InChIKey: YWDRLQJERKWZHT-CRWXNKLISA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 321.43, ALogP 3.76, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CC1(C)[C@@H]2CC[C@]1(C)[C@@H](Nc1ncnc3c1nn1ccccc31)C2
InChIKey: GDUXPMQWYZXXTB-SPKLELGKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 321.43, ALogP 3.9, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1nc(N[C@H]2CC[C@H](C)CC2)c2nn3ccccc3c2n1
InChIKey: GABMMPHCQPOJMF-AULYBMBSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 295.39, ALogP 3.58, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1nc(N[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)c2nn3ccccc3c2n1
InChIKey: KWDFKJNACDSBID-FAAHXZRKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 335.46, ALogP 4.07, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cc1nc(N[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)c2nn3ccccc3c2n1
InChIKey: HJRPRSIRPWNTJX-IAMHBRQHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 335.46, ALogP 4.21, HBA 5, HBD 1, PSA 55.11, QED 0.76
Compound (SMILES): Nc1nc(NC2C3CC4CC(C3)CC2C4)c2nn3ccccc3c2n1
InChIKey: KZEVPEMMELMYGN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 334.43, ALogP 3.1, HBA 6, HBD 2, PSA 81.13, QED 0.75
Compound (SMILES): C[C@H]1CC[C@H](Nc2nc(N)nc3c2nn2ccccc32)CC1
InChIKey: SGKYWFHQEXJZGF-XYPYZODXSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 296.38, ALogP 2.85, HBA 6, HBD 2, PSA 81.13, QED 0.76
Compound (SMILES): CNc1nc(N[C@H]2CC[C@H](C)CC2)c2nn3ccccc3c2n1
InChIKey: XTOBGZGWDMPURT-HAQNSBGRSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 310.41, ALogP 3.31, HBA 6, HBD 2, PSA 67.14, QED 0.78
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@H](C)CC2)c2nn3ccccc3c2n1
InChIKey: VYSYKARGHFFYJV-JOCQHMNTSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.43, ALogP 3.33, HBA 6, HBD 1, PSA 58.35, QED 0.8
Compound (SMILES): CC(C)Nc1nc(N[C@H]2CC[C@H](C)CC2)c2nn3ccccc3c2n1
InChIKey: IXOUCIMHUUDULN-HDJSIYSDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 338.46, ALogP 4.09, HBA 6, HBD 2, PSA 67.14, QED 0.75
Compound (SMILES): COCCNc1nc(N[C@H]2CC[C@H](C)CC2)c2nn3ccccc3c2n1
InChIKey: WQRKXLRFBOSZDA-HDJSIYSDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 354.46, ALogP 3.33, HBA 7, HBD 2, PSA 76.37, QED 0.66
Compound (SMILES): OCCSc1nc2c(c(NC3Cc4ccccc4C3)n1)CCCC2
InChIKey: VZJHTQZXSTXJNO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation activity at recombinant human mGluR1a expressed in CHO cells assessed as inhibition of L-glutamate-induced intracellular Ca2+ mobilization
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 341.48, ALogP 3.02, HBA 5, HBD 2, PSA 58.04, QED 0.65
Compound (SMILES): COc1ccc(-c2nnc(Nc3ccc(C)cc3)s2)c(OC)c1
InChIKey: PGZXRYGDQVGPER-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by addition of p-nitrophenyl-beta-D-glucuronide by spectrophotometric analysis
Measurement: IC50 = 39250 nM (pChEMBL 4.409999847412109)
Descriptors: MW 327.41, ALogP 4.27, HBA 6, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): Cc1ccc(Nc2nnc(-c3ccc(C)cc3C)s2)cc1
InChIKey: AFJGYXVKDLXMRI-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by addition of p-nitrophenyl-beta-D-glucuronide by spectrophotometric analysis
Measurement: IC50 = 34250 nM (pChEMBL 4.460000038146973)
Descriptors: MW 295.41, ALogP 4.87, HBA 4, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): COc1cc(OC)cc(-c2nnc(Nc3ccc(C)cc3)s2)c1
InChIKey: YKVKBIOCNVSFJV-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by addition of p-nitrophenyl-beta-D-glucuronide by spectrophotometric analysis
Measurement: IC50 = 50280 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.41, ALogP 4.27, HBA 6, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): COc1ccccc1-c1nnc(Nc2ccc(C)cc2)s1
InChIKey: ZEXYHUHGUONBNF-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by addition of p-nitrophenyl-beta-D-glucuronide by spectrophotometric analysis
Measurement: IC50 = 58060 nM (pChEMBL 4.239999771118164)
Descriptors: MW 297.38, ALogP 4.27, HBA 5, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): Cc1ccc(Nc2nnc(-c3ccc(C(C)(C)C)cc3)s2)cc1
InChIKey: WCBZIUPAAZWUKH-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by addition of p-nitrophenyl-beta-D-glucuronide by spectrophotometric analysis
Measurement: IC50 = 26340 nM (pChEMBL 4.579999923706055)
Descriptors: MW 323.47, ALogP 5.55, HBA 4, HBD 1, PSA 37.81, QED 0.69
Compound (SMILES): COc1cccc(Nc2nnc(-c3ccc(Br)cc3)s2)c1
InChIKey: DQNVGUPYIHTISC-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by addition of p-nitrophenyl-beta-D-glucuronide by spectrophotometric analysis
Measurement: IC50 = 31060 nM (pChEMBL 4.510000228881836)
Descriptors: MW 362.25, ALogP 4.72, HBA 5, HBD 1, PSA 47.04, QED 0.73
Compound (SMILES): COc1ccc(-c2nnc(Nc3ccc(Br)cc3)s2)c(OC)c1
InChIKey: AMXUSSOYGLXIIE-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by addition of p-nitrophenyl-beta-D-glucuronide by spectrophotometric analysis
Measurement: IC50 = 29650 nM (pChEMBL 4.53000020980835)
Descriptors: MW 392.28, ALogP 4.73, HBA 6, HBD 1, PSA 56.27, QED 0.68
Compound (SMILES): Cc1ccc(-c2nnc(Nc3cccc(Br)c3)s2)c(C)c1
InChIKey: KJNCLZFGPWOFEX-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by addition of p-nitrophenyl-beta-D-glucuronide by spectrophotometric analysis
Measurement: IC50 = 36140 nM (pChEMBL 4.440000057220459)
Descriptors: MW 360.28, ALogP 5.33, HBA 4, HBD 1, PSA 37.81, QED 0.69
Compound (SMILES): COc1ccccc1-c1nnc(Nc2cccc(Br)c2)s1
InChIKey: UZZYTIQSESEFOH-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by addition of p-nitrophenyl-beta-D-glucuronide by spectrophotometric analysis
Measurement: IC50 = 49160 nM (pChEMBL 4.309999942779541)
Descriptors: MW 362.25, ALogP 4.72, HBA 5, HBD 1, PSA 47.04, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(Nc3ccc(Br)cc3)s2)cc1
InChIKey: OORAJQNPTLUCTK-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by addition of p-nitrophenyl-beta-D-glucuronide by spectrophotometric analysis
Measurement: IC50 = 32160 nM (pChEMBL 4.489999771118164)
Descriptors: MW 388.33, ALogP 6.01, HBA 4, HBD 1, PSA 37.81, QED 0.6
Compound (SMILES): Brc1ccc(-c2nnc(Nc3cccc(Br)c3)s2)cc1
InChIKey: GGLGVWMTKNVKKK-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by addition of p-nitrophenyl-beta-D-glucuronide by spectrophotometric analysis
Measurement: IC50 = 17310 nM (pChEMBL 4.760000228881836)
Descriptors: MW 411.12, ALogP 5.47, HBA 4, HBD 1, PSA 37.81, QED 0.62
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccccc3Cl)s2)cc1
InChIKey: BZNMTDLNBKDVPM-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by addition of p-nitrophenyl-beta-D-glucuronide by spectrophotometric analysis
Measurement: IC50 = 22610 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.8, ALogP 4.61, HBA 5, HBD 1, PSA 47.04, QED 0.76
Compound (SMILES): Cc1ccc(Nc2nnc(-c3ccccc3Cl)s2)cc1
InChIKey: ZMDVBLUMPUTJMY-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by addition of p-nitrophenyl-beta-D-glucuronide by spectrophotometric analysis
Measurement: IC50 = 16650 nM (pChEMBL 4.78000020980835)
Descriptors: MW 301.8, ALogP 4.91, HBA 4, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): Clc1ccccc1-c1nnc(Nc2cccc(Br)c2)s1
InChIKey: ZULFTCABNPPUQE-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by addition of p-nitrophenyl-beta-D-glucuronide by spectrophotometric analysis
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.67, ALogP 5.36, HBA 4, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): COc1ccc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)s2)cc1
InChIKey: BBOVOXQEMVYCHF-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 352.25, ALogP 5.26, HBA 5, HBD 1, PSA 47.04, QED 0.7
Compound (SMILES): Clc1ccc(Nc2nnc(-c3ccccc3)s2)cc1Cl
InChIKey: YHLKPOQMGQDUEV-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by addition of p-nitrophenyl-beta-D-glucuronide by spectrophotometric analysis
Measurement: IC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.22, ALogP 5.26, HBA 4, HBD 1, PSA 37.81, QED 0.71
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)s2)c(C)c1
InChIKey: PQIFUTSPGPCIKR-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by addition of p-nitrophenyl-beta-D-glucuronide by spectrophotometric analysis
Measurement: IC50 = 15610 nM (pChEMBL 4.809999942779541)
Descriptors: MW 350.27, ALogP 5.87, HBA 4, HBD 1, PSA 37.81, QED 0.64
Compound (SMILES): COc1cc(OC)cc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)s2)c1
InChIKey: STDTULOSTZTDDC-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by addition of p-nitrophenyl-beta-D-glucuronide by spectrophotometric analysis
Measurement: IC50 = 19160 nM (pChEMBL 4.71999979019165)
Descriptors: MW 382.27, ALogP 5.27, HBA 6, HBD 1, PSA 56.27, QED 0.65
Compound (SMILES): COc1ccccc1-c1nnc(Nc2ccc(Cl)c(Cl)c2)s1
InChIKey: LJGVCEXUOBFNCI-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by addition of p-nitrophenyl-beta-D-glucuronide by spectrophotometric analysis
Measurement: IC50 = 22640 nM (pChEMBL 4.639999866485596)
Descriptors: MW 352.25, ALogP 5.26, HBA 5, HBD 1, PSA 47.04, QED 0.7
Compound (SMILES): Clc1ccc(Nc2nnc(-c3ccc(Br)cc3)s2)cc1Cl
InChIKey: PWBGZARSYLSTIW-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by addition of p-nitrophenyl-beta-D-glucuronide by spectrophotometric analysis
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 401.12, ALogP 6.02, HBA 4, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): Clc1ccc(Nc2nnc(-c3ccccc3Cl)s2)cc1Cl
InChIKey: GIJMTUACOHLGFT-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 356.67, ALogP 5.91, HBA 4, HBD 1, PSA 37.81, QED 0.63
Compound (SMILES): Oc1cccc(/C=N\c2nc(-c3ccccc3)cs2)c1O
InChIKey: BVUCYYIGPMTQPK-MFOYZWKCSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by addition of p-nitrophenyl-beta-D-glucuronide by spectrophotometric analysis
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 296.35, ALogP 3.97, HBA 5, HBD 2, PSA 65.71, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN/C(N)=N/C(=O)NCCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: NIPARCYTBXBSLE-WVRXEKPCSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPY Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ assessed as induction of calcium mobilization by aequorin luminescence assay
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1790.16
Compound (SMILES): CCC(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: WVXNDHVRQPRDRL-RQJUBWCJSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPY Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ assessed as induction of calcium mobilization by aequorin luminescence assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1846.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: LJIWUPHPKKONTE-ZCWJDUOTSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPY Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ assessed as induction of calcium mobilization by aequorin luminescence assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1676.01
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(-c4cccc([N+](=O)[O-])c4)nn3)ccc2O)c1
InChIKey: RQIXHIBVDPXAFP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 10 uM ATP
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 459.42, ALogP 3.59, HBA 9, HBD 2, PSA 149.48, QED 0.25
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(-c4ccc5nccnc5c4)nn3)ccc2O)c1
InChIKey: WREGKVBLEGKFQF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 10 uM ATP
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 466.46, ALogP 3.62, HBA 9, HBD 2, PSA 132.12, QED 0.38
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(-c4ccc5c(c4)OCO5)nn3)ccc2O)c1
InChIKey: SJMKZONPNAFMPF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 10 uM ATP
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 458.43, ALogP 3.41, HBA 9, HBD 2, PSA 124.8, QED 0.44
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4ccccc4)nn3)ccc2O)c1
InChIKey: BSAGYAQHAOUDAA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 10 uM ATP
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 443.46, ALogP 3.62, HBA 8, HBD 3, PSA 118.37, QED 0.37
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4cc(C)on4)nn3)ccc2O)c1
InChIKey: RVJYTRQUACDTGA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 10 uM ATP
Measurement: IC50 = 54800 nM (pChEMBL 4.260000228881836)
Descriptors: MW 448.44, ALogP 2.92, HBA 10, HBD 3, PSA 144.4, QED 0.36
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4ncccn4)nn3)ccc2O)c1
InChIKey: UXVZVFCQBXXPFK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 10 uM ATP
Measurement: IC50 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 445.44, ALogP 2.41, HBA 10, HBD 3, PSA 144.15, QED 0.37
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CCNc4ncccn4)nn3)ccc2O)c1
InChIKey: LMYCISNEDHGBNG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 10 uM ATP
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 459.47, ALogP 2.46, HBA 10, HBD 3, PSA 144.15, QED 0.34
Compound (SMILES): Cc1cc2nc(N)[nH]c2cc1C
InChIKey: YPFQISHSXCFZMU-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Binding affinity to recombinant human N-terminal His6 and Avi-tagged FABP1 expressed in Escherichia coli NEB cells by surface plasmon resonance method
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 161.21, ALogP 1.76, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): O=C(O)/C(S)=C/c1c(Cl)ccc(Cl)c1Cl
InChIKey: ZCOCHUAGSBNGCP-CLTKARDFSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 283.56, ALogP 4, HBA 2, HBD 2, PSA 37.3, QED 0.49
Compound (SMILES): CS(=O)(=O)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: ITAKMOLPBHSLLT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of human wild type CK2alpha by Dixon plot analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 511.82, ALogP 4.02, HBA 3, HBD 1, PSA 62.82, QED 0.46
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4nc5ccccc5o4)nn3)ccc2O)c1
InChIKey: UMDDFJFWGDLOPJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 10 uM ATP
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 484.47, ALogP 3.77, HBA 10, HBD 3, PSA 144.4, QED 0.29
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4ncnc5ccsc45)nn3)ccc2O)c1
InChIKey: NLSGVTSSTDOANM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 10 uM ATP
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 501.53, ALogP 3.63, HBA 11, HBD 3, PSA 144.15, QED 0.28
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CCNc4ncnc5ccsc45)nn3)ccc2O)c1
InChIKey: KTBMJHSSOVCUPE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 10 uM ATP
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 515.56, ALogP 3.67, HBA 11, HBD 3, PSA 144.15, QED 0.26
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4cc(C)[nH]n4)nn3)ccc2O)c1
InChIKey: VIGCHZBAMJIXFT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 10 uM ATP
Measurement: IC50 = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 447.46, ALogP 2.66, HBA 9, HBD 4, PSA 147.05, QED 0.32
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4ccccn4)nn3)ccc2O)c1
InChIKey: HMYNNUAMSUYMGE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 10 uM ATP
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 444.45, ALogP 3.02, HBA 9, HBD 3, PSA 131.26, QED 0.37
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4cc(C)ccn4)nn3)ccc2O)c1
InChIKey: XLWVSVQKSFJWJN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B using H-LRRASLG as substrate after 2 hrs by HotSpot assay in presence of 33P-ATP and 10 uM ATP
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 458.48, ALogP 3.33, HBA 9, HBD 3, PSA 131.26, QED 0.36
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CSCC3)cn1
InChIKey: UNWSKLFPUCHULH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 500.99, ALogP 4.6, HBA 7, HBD 2, PSA 92.27, QED 0.54
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)cn1
InChIKey: YBEWQKBLGNNERG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 532.99, ALogP 3.28, HBA 8, HBD 2, PSA 126.41, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2nc3c(c(N4CCOCC4)n2)CSCC3)CC1
InChIKey: JEAKFJZBGDRMIK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 543.02, ALogP 4.13, HBA 7, HBD 1, PSA 73.83, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)CC1
InChIKey: MQJUOZJTMCPHPG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 575.01, ALogP 2.81, HBA 8, HBD 1, PSA 107.97, QED 0.6
Compound (SMILES): Cc1cnc(-c2ccc([C@H]3[C@H](C(=O)NO)[C@@H]3c3ccccc3)cc2)nc1
InChIKey: VEYGHBGGCALTMA-GUDVDZBRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6-1 cells using Lys-TFA as substrate
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 345.4, ALogP 3.45, HBA 4, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): Cc1cnc(-c2ccc([C@@H]3[C@@H](c4ccccc4)[C@@]3(C)C(=O)NO)cc2)nc1
InChIKey: IFWFKBLRTALKJO-WOIUINJBSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6-1 cells using Lys-TFA as substrate
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 359.43, ALogP 3.84, HBA 4, HBD 2, PSA 75.11, QED 0.55