lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(-c3cccc(O)c3)s2)cc1
InChIKey: JODJJYAIERLEFC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERR-beta (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 309.39, ALogP 4.68, HBA 3, HBD 2, PSA 49.33, QED 0.74
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)Cc6ccc(C)c(C)c6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: YHWWSBHGYNQYTN-BJDRWJQDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human cloned kappa-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 644.81, ALogP 6.38, HBA 6, HBD 1, PSA 77.1, QED 0.22
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4)oc23)[C@H](O)C1
InChIKey: QFISQSSDBAPXBY-RRGCDOEUSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 409.44, ALogP 3.17, HBA 6, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): COc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]42C=C[C@@]1(OC)C(C(=O)c1ccccc1)C2
InChIKey: JZVUAKBCTNDAJX-YFPYUXHWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa-opioid receptor (unknown origin)
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 483.61, ALogP 4.58, HBA 5, HBD 0, PSA 48, QED 0.44
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2nccs2)c1)c1cc(Br)c(Br)n1Cc1ccccc1
InChIKey: UAKNLVRVVZBQIU-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells under tonic pulse 1 by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 596.33, ALogP 5.57, HBA 6, HBD 2, PSA 93.09, QED 0.29
Compound (SMILES): COc1cc(-c2cncc3c2COCc2cc(N4CCNCC4)ccc2-3)cc(OC)c1OC
InChIKey: DERIBTSHHPNLEG-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 in human HEK293 cells using NanoGlo as substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.54, ALogP 3.88, HBA 7, HBD 1, PSA 65.08, QED 0.64
Compound (SMILES): COc1cc(-c2nc(C(=O)NCc3ccc(C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc(OC)c1OC
InChIKey: XVPHVKQKQUGOBL-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal FLAG-tagged full length human recombinant HDAC2 expressed in Sf9 cells by HTRF method
Measurement: IC50 > 558.7 nM (pChEMBL 6.252999782562256)
Descriptors: MW 526.55, ALogP 4.46, HBA 7, HBD 4, PSA 134.8, QED 0.17
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc(-c2cccc(B(O)O)c2)s1
InChIKey: KBBJBISWYZLGML-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERR-beta (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 341.17
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CC1c1ccc(F)c(F)c1
InChIKey: FRJGQGKDFGWHBZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells under tonic pulse 1 by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 3.96, HBA 5, HBD 2, PSA 88.16, QED 0.61
Compound (SMILES): O=C(Nc1cnccc1OCC1CNC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: YTBQJCHZAHBGOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of wild type N-terminal GST-tagged PIM3 (1 to 326 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins
Measurement: IC50 = 4.26 nM (pChEMBL 8.369999885559082)
Descriptors: MW 402.43, ALogP 3.33, HBA 6, HBD 2, PSA 76.14, QED 0.66
Compound (SMILES): Nc1cccc(-c2ccc(C(=O)Nc3cccc(Cl)c3)s2)c1
InChIKey: VZCRORIUSNJAHJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERR-beta (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 328.82, ALogP 4.9, HBA 3, HBD 2, PSA 55.12, QED 0.67
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(N)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: ALPVBGFZTHIMJT-NPBSHTHCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human cloned kappa-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 498.62, ALogP 4.16, HBA 6, HBD 1, PSA 74.02, QED 0.37
Compound (SMILES): CCOc1ccc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)c(OC)c1
InChIKey: WJDHFFHNECOSLB-YRNVUSSQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 assessed as fluorescence of resorufin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.34, ALogP 5.01, HBA 3, HBD 0, PSA 35.53, QED 0.54
Compound (SMILES): COc1cc(-c2cncc3c2CN(C)Cc2cc(N4CCN(C)CC4)ccc2-3)cc(OC)c1OC
InChIKey: PPSFKSKLBMNVCZ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 in human HEK293 cells using NanoGlo as substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 474.61, ALogP 4.14, HBA 7, HBD 0, PSA 50.3, QED 0.55
Compound (SMILES): COc1cc(O)c2c(=O)cc(/C=C/c3c(F)cccc3Cl)oc2c1[C@H]1CC[N+](C)([O-])C[C@H]1O
InChIKey: PTCBNWHEIGWJLO-ARZCRXSXSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 475.9, ALogP 4.26, HBA 6, HBD 2, PSA 102.96, QED 0.43
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(-c4ccc[nH]4)cc2)[C@@H]3C)n1
InChIKey: OGMWMUFWDKWDRP-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells measured every 20 sec by automated Patch Clamp method
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 405.49, ALogP 3.32, HBA 7, HBD 1, PSA 92.59, QED 0.56
Compound (SMILES): COc1cc(O)ccc1/C=C/C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: ACEWMYWJBHGPDO-WEVVVXLNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 assessed as fluorescence of resorufin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.28, ALogP 4.32, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: DHEWZNDOBOYRKX-XCVCLJGOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 assessed as fluorescence of resorufin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.26, ALogP 4.31, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1F)c1ccc(C(F)(F)F)cc1
InChIKey: KLJQZZXZCJQPKY-XBXARRHUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 assessed as fluorescence of resorufin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.24, ALogP 4.88, HBA 1, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): CCCOc1ccc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: BCUBLOQKCIYVDG-LFYBBSHMSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 assessed as fluorescence of resorufin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.34, ALogP 5.39, HBA 2, HBD 0, PSA 26.3, QED 0.52
Compound (SMILES): C[C@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1ccc2c(-c3ccc(C(=O)O)cc3)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MJSDDOUMGAHLJG-XGRFJCJYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human his 6 tagged RORalpha LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1548.23
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ncc(S(=O)(=O)c5cccc(F)c5)cc34)cc2)CC1
InChIKey: AUVLOILCECJFFE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin)
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 494.55, ALogP 2.93, HBA 7, HBD 2, PSA 111.29, QED 0.44
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)C6CC6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: DQYXRMKNFVCKCU-MCAHOCMRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human cloned kappa-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 1214 nM (pChEMBL 5.920000076293945)
Descriptors: MW 566.7, ALogP 4.93, HBA 6, HBD 1, PSA 77.1, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4c(C)cccn34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: OEFWUILIMFIVSE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 500.61, ALogP 3.97, HBA 9, HBD 2, PSA 99.92, QED 0.32
Compound (SMILES): COc1cc(-c2cncc3c2CCOc2cc(N4CCN(C)CC4)ccc2-3)cc(OC)c1OC
InChIKey: MMQQLUARMBFVKE-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 in human HEK293 cells using NanoGlo as substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 461.56, ALogP 4.13, HBA 7, HBD 0, PSA 56.29, QED 0.57
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(-c4ccnn4C)cc2)[C@@H]3C)n1
InChIKey: YEVCFKMRWMKZJR-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells measured every 20 sec by automated Patch Clamp method
Measurement: IC50 = 12140 nM (pChEMBL 4.920000076293945)
Descriptors: MW 419.51, ALogP 3.33, HBA 8, HBD 0, PSA 81.73, QED 0.51
Compound (SMILES): O=C(Nc1cnccc1OCC1CCNCC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: VFAUVWGUAPCMRU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of wild type N-terminal GST-tagged PIM3 (1 to 326 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins
Measurement: IC50 = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 430.48, ALogP 4.11, HBA 6, HBD 2, PSA 76.14, QED 0.62
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)c6ccsc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: KCCKGKVAPRIXAJ-DGYRSLSWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human cloned kappa-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 608.76, ALogP 5.89, HBA 7, HBD 1, PSA 77.1, QED 0.25
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(OC[C@@H]2C[C@H]2c2ccccc2)cc1
InChIKey: BDLYHVCHZAARQH-RDJZCZTQSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells under tonic pulse 1 by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.42, ALogP 2.56, HBA 4, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NCc6ccccc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: BOOQIVKQOAEQTL-ZGELKJLSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human cloned kappa-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 103.5 nM (pChEMBL 6.989999771118164)
Descriptors: MW 588.75, ALogP 6.19, HBA 6, HBD 1, PSA 60.03, QED 0.24
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc(Oc2ccc(NC(=O)c3cn(-c4ccc(F)c(Cl)c4)c4ncccc4c3=O)cc2F)ccn1
InChIKey: IHGSZTNAKJVXBU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 675.09, ALogP 5.21, HBA 9, HBD 2, PSA 127.68, QED 0.19
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@H]1c1cc(N3CCN(CCCF)CC3)ccc12
InChIKey: TYIUBVMXOWXQTD-BWKNWUBXSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 437.56, ALogP 4.74, HBA 4, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)C(C)(C)C)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: RETBREPSDNZBRS-HLZRNVTGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human cloned kappa-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 1595 nM (pChEMBL 5.800000190734863)
Descriptors: MW 582.74, ALogP 5.56, HBA 6, HBD 1, PSA 77.1, QED 0.34
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(F)cc2)C3C)n1
InChIKey: NGYCJCKQJNBHTQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells measured every 20 sec by automated Patch Clamp method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.41, ALogP 3.07, HBA 6, HBD 0, PSA 63.91, QED 0.71
Compound (SMILES): N[C@H]1CC[C@H](Oc2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)CC1
InChIKey: SYEYZQUZNVVCNN-JOCQHMNTSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of wild type N-terminal GST-tagged PIM3 (1 to 326 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins
Measurement: IC50 = 4.17 nM (pChEMBL 8.380000114440918)
Descriptors: MW 430.48, ALogP 4.38, HBA 6, HBD 2, PSA 90.13, QED 0.63
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)OCc6ccccc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: QEQIGEQEESWWAX-DHQVXLGYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human cloned kappa-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 321.8 nM (pChEMBL 6.489999771118164)
Descriptors: MW 632.76, ALogP 6.33, HBA 7, HBD 1, PSA 86.33, QED 0.22
Compound (SMILES): CCCCCCCC(=O)OCOP1(=O)/C=C/[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(OCOC(=O)CCCCCCC)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: FQMCGQQUGAXXBB-KHLPUUDBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells preincubated for 30 mins followed by washout and measured after 6.5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 970.86, ALogP 6.67, HBA 23, HBD 2, PSA 290.59, QED 0.04
Compound (SMILES): CC(C)(C)C(=O)OCOP1(=O)/C=C/[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(=O)(OCOC(=O)C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: GAYZMBUSBWXKMO-RLSXQBHRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells preincubated for 30 mins followed by washout and measured after 6.5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 868.71, ALogP 4.1, HBA 23, HBD 2, PSA 290.59, QED 0.14
Compound (SMILES): OCc1cccc(-c2cc3ncnc(Nc4ccc5scnc5c4)c3cc2-c2cccs2)c1
InChIKey: JWDPCUJHMUSEKL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal polyHis-tagged human RIPK1 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.59, ALogP 6.87, HBA 7, HBD 2, PSA 70.93, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-c3nnc(-c4c(OC)cccc4OC)o3)cc1)CC2
InChIKey: JEFINWIJRBFAIX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) overexpressed in MDCK cells using Hoechst 33342 as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.58, ALogP 5.04, HBA 8, HBD 0, PSA 79.08, QED 0.32
Compound (SMILES): Cc1nc(-c2cccs2)ccc1NC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: DXDVWADJMVMKPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human CA4 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 296.7 nM (pChEMBL 6.53000020980835)
Descriptors: MW 388.47, ALogP 3.41, HBA 5, HBD 3, PSA 114.18, QED 0.64
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1Cl
InChIKey: KAURYEGVXSEOPW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal polyHis-tagged human RIPK1 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.87, ALogP 6.06, HBA 7, HBD 1, PSA 68.52, QED 0.35
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C)n2)cc1
InChIKey: AKLVKSFOMZRMEE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human CA4 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7114 nM (pChEMBL 5.150000095367432)
Descriptors: MW 396.47, ALogP 3.66, HBA 4, HBD 3, PSA 114.18, QED 0.62
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCCC(C(=O)N/N=C2\C(=O)Nc3cc([N+](=O)[O-])ccc32)C1
InChIKey: SRRVMXAQJOJTKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 543.56, ALogP 0.75, HBA 9, HBD 4, PSA 206.2, QED 0.29
Compound (SMILES): CC1CCn2ccc(=O)c3cc(F)c(nc32)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: KOYAHXZNMXHPNA-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) in presence of ATP at Km
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 367.34, ALogP 1.73, HBA 7, HBD 1, PSA 94.8, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(N(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3)CC2)cc1
InChIKey: WUFQQKSCFXDDRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA-IV incubated for 15 mins by stop-flow method
Measurement: Ki = 9002 nM (pChEMBL 5.050000190734863)
Descriptors: MW 599.6, ALogP 5.73, HBA 4, HBD 1, PSA 83.71, QED 0.35
Compound (SMILES): CC1(C)NC(=O)c2ccc3nc2N1CCCCOc1ccnc2[nH]c(=O)n-3c12
InChIKey: VZTQRSJQRWBYFW-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) in presence of ATP at Km
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 380.41, ALogP 1.57, HBA 7, HBD 2, PSA 105.14, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-c3nnc(/C=C/c4cc(OC)c(OC)c(OC)c4)o3)cc1)CC2
InChIKey: UZOFFAHSLWQYJI-DHZHZOJOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) overexpressed in MDCK cells using Hoechst 33342 as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 557.65, ALogP 5.55, HBA 9, HBD 0, PSA 88.31, QED 0.24
Compound (SMILES): CC(Sc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: ZMICAMVUPUKENQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 receptor expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 60950 nM (pChEMBL 4.210000038146973)
Descriptors: MW 399.35, ALogP 3.37, HBA 7, HBD 1, PSA 71.17, QED 0.79
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H](C4CCC4)C4CC4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: NRMMOPXCAHUSCA-QZUDQQPUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C expressed in Flp-In-T-REx-293 cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 511.36, ALogP 1.7, HBA 8, HBD 4, PSA 116.32, QED 0.34
Compound (SMILES): O=C(c1ccc(O)c(C(=O)N2Cc3ccc(F)cc3C2)c1)N1Cc2cccc(F)c2C1
InChIKey: IPDYFQMFAYWNSC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 420.42, ALogP 3.98, HBA 3, HBD 1, PSA 60.85, QED 0.68
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)ccc1NC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: MZHKXIUXUJGUFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human CA4 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.49, ALogP 3.21, HBA 4, HBD 3, PSA 114.18, QED 0.56
Compound (SMILES): Brc1ccc(Cn2cc(CNC34CC5CC(CC(C5)C3)C4)nn2)cc1
InChIKey: SUGGZYOMXAQALQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 401.35, ALogP 4.15, HBA 4, HBD 1, PSA 42.74, QED 0.82
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-c3nnc(-c4c(OC)c(OC)cc5ccccc45)o3)cc1)CC2
InChIKey: JPUFJYQZJQKRPN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) overexpressed in MDCK cells using Hoechst 33342 as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 551.64, ALogP 6.19, HBA 8, HBD 0, PSA 79.08, QED 0.21
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N[C@H]2CCC[C@@H]2Nc2nc3ccc(F)cc3s2)c1
InChIKey: VJDXJRFAVKFQKJ-IRXDYDNUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human Ox1R overexpressed in rat Chem-1 cells assessed as inhibition of orexin A induced calcium flux preincubated for 15 mins followed by orexin A addition by FLIPR analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 436.52, ALogP 4.09, HBA 7, HBD 2, PSA 84.73, QED 0.49
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=N\NC(=O)C1CCCN(C(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)C1
InChIKey: RXSVGQOJOASAIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 528.59, ALogP 0.85, HBA 8, HBD 4, PSA 172.29, QED 0.39
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)Cc2ccc(N3Cc4ccc(O)cc4OC3=O)cc2)cc1
InChIKey: PVBPRGHNOXNJHJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal FLAG-tagged human recombinant HDAC2 (1 to 488 residues) expressed in Sf9 cells using fluorogenic Boc-Lys(Ac)-AMC as substrate incubated for 90 mins by Synergy H1 plate reader analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 508.53, ALogP 4.93, HBA 6, HBD 4, PSA 133.99, QED 0.27
Compound (SMILES): Nc1nc(Cl)c2ncn(Cc3ccc(C(=O)NO)cc3)c2n1
InChIKey: ZYZXCMVSUGOBSM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 318.72, ALogP 1.23, HBA 7, HBD 3, PSA 118.95, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-c3nnc(-c4cccc(OC)c4OC)o3)cc1)CC2
InChIKey: PHEBNQVJWXDSDQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) overexpressed in MDCK cells using Hoechst 33342 as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.58, ALogP 5.04, HBA 8, HBD 0, PSA 79.08, QED 0.32
Compound (SMILES): CCCCCCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: XWSJYIQJLUHUFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA-IV incubated for 15 mins by stop-flow method
Measurement: Ki = 9511 nM (pChEMBL 5.019999980926514)
Descriptors: MW 527.78, ALogP 5.9, HBA 4, HBD 1, PSA 83.71, QED 0.29
Compound (SMILES): C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3ncc4c(n3)N(C(C)C)C(=O)OC4)cc2)CC1
InChIKey: AZWXCHCQFFUQCW-SFHVURJKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type IDH1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 464.57, ALogP 3.34, HBA 7, HBD 1, PSA 90.9, QED 0.63
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)ccc1NC(=O)Nc1ccccc1S(N)(=O)=O
InChIKey: XHWGIQHHJHYCMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human CA4 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.89, ALogP 4, HBA 4, HBD 3, PSA 114.18, QED 0.6
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@@H](C4CCC4)C4CC4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: NRMMOPXCAHUSCA-OHTVDBCQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C expressed in Flp-In-T-REx-293 cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 511.36, ALogP 1.7, HBA 8, HBD 4, PSA 116.32, QED 0.34
Compound (SMILES): CC1CCCOc2ccnc3[nH]c(=O)n(c23)-c2ccc3c(=O)ccn1c3n2
InChIKey: WYMCAIGTNRBMBV-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) in presence of ATP at Km
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 363.38, ALogP 2.16, HBA 7, HBD 1, PSA 94.8, QED 0.52
Compound (SMILES): CC1(C(=O)OCOP2(=O)/C=C/[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OP(=O)(OCOC(=O)C3(C)CCCCC3)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3O2)CCCCC1
InChIKey: BOURUQSKBIBXRG-UXCAUHBISA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells preincubated for 30 mins followed by washout and measured after 6.5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 966.83, ALogP 5.89, HBA 23, HBD 2, PSA 290.59, QED 0.11
Compound (SMILES): CC(C)(C)C(=O)OCOP1(=O)/C=C/[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(OCOC(=O)C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: SBUSWYDRMBEBTK-SKZLQUEHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells preincubated for 30 mins followed by washout and measured after 6.5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 886.7, ALogP 4.04, HBA 23, HBD 2, PSA 290.59, QED 0.14
Compound (SMILES): O=C1c2ccc(OS(=O)(=O)c3cccs3)cc2OC2(CCCCC2)N1Cc1ccccc1
InChIKey: XBCSLRKNSRBEMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant Cannabinoid receptor 1 by GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.58, ALogP 5.21, HBA 6, HBD 0, PSA 72.91, QED 0.48
Compound (SMILES): CCCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccsc2)CC1
InChIKey: AWQSFBWLDFPCKC-QRTMHTFLSA-N
Target: Potassium voltage-gated channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09470
Assay: Inhibition of Kv1.1 (unknown origin) expressed in Xenopus laevis Oocyte cells by electrophysiological recording
Measurement: IC50 = 124.1 nM (pChEMBL 6.909999847412109)
Descriptors: MW 430.57, ALogP 4.5, HBA 5, HBD 2, PSA 76.66, QED 0.65
Compound (SMILES): Fc1cc(-c2noc(C(F)(F)F)n2)ccc1Cn1cnc2c(Cl)ncnc21
InChIKey: IWJZHUXRXIPHQM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 398.71, ALogP 3.74, HBA 7, HBD 0, PSA 82.52, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCC(C(=O)N/N=C3\C(=O)Nc4ccc(Cl)cc43)CC2)cc1
InChIKey: XDMGHLCLSZKYQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 518.98, ALogP 1.11, HBA 7, HBD 4, PSA 163.06, QED 0.42
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)Nc3ccccc3S(N)(=O)=O)c(C)n2)cc1
InChIKey: BHEXZFRNIHDPAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human CA4 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.47, ALogP 3.66, HBA 4, HBD 3, PSA 114.18, QED 0.62
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2/C=C\P(=O)(O)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1F
InChIKey: ZKWIHCLAWIBCNH-KAVVHKOKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING G230A/R293Q mutant (unknown origin) expressed in digitonin -permeabilized HEK293T cells preincubated for 30 mins followed by washout and measured after 5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 658.41, ALogP 0.9, HBA 17, HBD 4, PSA 259.99, QED 0.22
Compound (SMILES): N#CC1(Nc2ccccc2)CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: HNIHOYJSSVAYLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA-IV incubated for 15 mins by stop-flow method
Measurement: Ki = 9339 nM (pChEMBL 5.03000020980835)
Descriptors: MW 384.51, ALogP 2.35, HBA 5, HBD 2, PSA 99.22, QED 0.8
Compound (SMILES): CC1CCN(C)c2c(F)cnc3cc(F)c(nc23)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: ZWZYAJQDNYIAOM-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) in presence of ATP at Km
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 398.37, ALogP 2.54, HBA 7, HBD 1, PSA 88.93, QED 0.49
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)ccc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: GJPDXQPYCIEBDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human CA4 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 416.89, ALogP 4, HBA 4, HBD 3, PSA 114.18, QED 0.6
Compound (SMILES): CC1(C)NC(=O)c2ccc3cc2N1CCCOc1ccnc2[nH]c(=O)n-3c12
InChIKey: ZKMXMSATAIWGAR-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) in presence of ATP at Km
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 365.39, ALogP 1.78, HBA 6, HBD 2, PSA 92.25, QED 0.63
Compound (SMILES): Cn1cnc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3cc2Cl)c1
InChIKey: PUWIRUHBWKEXJH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P57078
Assay: Inhibition of N-terminal polyHis-tagged human RIPK4 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.88, ALogP 5.04, HBA 7, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): Cn1cc(CCN2CCN(c3cnc(C(=O)Nc4cc(-c5cccs5)ccc4[N+](=O)[O-])cn3)CC2)c2ccccc21
InChIKey: MFTKPXOLBJFZOA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 567.68, ALogP 5.22, HBA 9, HBD 1, PSA 109.43, QED 0.2
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc32)[C@H]2C[C@@]2(CF)[C@H]1O
InChIKey: VDXHEWJPOVXENE-DRYZDSLUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-mesulergine from human A1AR expressed in Flp-In-T-REx-293 cells assessed as inhibition constant
Measurement: Ki = 5.95 nM (pChEMBL 8.220000267028809)
Descriptors: MW 407.88, ALogP 2.33, HBA 7, HBD 3, PSA 96.09, QED 0.64
Compound (SMILES): Cc1nc(-c2cccs2)ccc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: PSULIIOEENHBAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human CA4 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 249.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 388.47, ALogP 3.41, HBA 5, HBD 3, PSA 114.18, QED 0.64
Compound (SMILES): COc1cnc(C(=O)NCC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)cn1
InChIKey: UBWAUTABJJENEJ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 421.59, ALogP 5.05, HBA 4, HBD 1, PSA 64.11, QED 0.73
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCCC(C(=O)N/N=C2\C(=O)Nc3cc(Br)ccc32)C1
InChIKey: OJGHFPJPKJMUCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 577.46, ALogP 1.61, HBA 7, HBD 4, PSA 163.06, QED 0.38
Compound (SMILES): CC1CCC(C)Oc2ccnc3[nH]c(=O)n(c23)-c2nc(c(C(N)=O)cc2F)O1
InChIKey: NHUUGFXCEGPDQR-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) in presence of ATP at Km
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 387.37, ALogP 1.68, HBA 7, HBD 2, PSA 125.12, QED 0.65
Compound (SMILES): NCc1ccc(Nc2ncnc3cc(C(=O)NC4CCNC4)ccc23)cc1
InChIKey: HCZYJFRATUCCSD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Displacement of 3H-SAM from SMYD3 (unknown origin) using biotinylated-MAP3K2 as substrate incubated for 45 mins by SPA assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 362.44, ALogP 1.92, HBA 6, HBD 4, PSA 104.96, QED 0.55
Compound (SMILES): O=c1ccn2c3nc(ccc13)-n1c(=O)[nH]c3nccc(c31)OCCCC2
InChIKey: MKBCGFUOIUKVIQ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) in presence of ATP at Km
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 349.35, ALogP 1.6, HBA 7, HBD 1, PSA 94.8, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(C)n2)cc1
InChIKey: OWFQXJDPUXLOOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human CA4 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5692 nM (pChEMBL 5.25)
Descriptors: MW 424.53, ALogP 3.38, HBA 4, HBD 3, PSA 114.18, QED 0.56
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2Cl)cc(-c2c[nH]c3ccccc23)[nH]c1=O
InChIKey: CKVXYSBVFGGCGL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 380.23, ALogP 5.37, HBA 2, HBD 2, PSA 72.44, QED 0.49
Compound (SMILES): Nc1nc(Cl)c2ncn(Cc3ccc(-c4noc(C(F)(F)F)n4)cc3F)c2n1
InChIKey: MUCCBEWLLGMTNZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 413.72, ALogP 3.32, HBA 8, HBD 1, PSA 108.54, QED 0.41
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3/C=C/P(=O)(O)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2F)c(=O)[nH]1
InChIKey: BGWNZULGRAKKLH-UIVHHXCWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING G230A/R293Q mutant (unknown origin) expressed in digitonin -permeabilized HEK293T cells preincubated for 30 mins followed by washout and measured after 5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 674.41, ALogP 0.19, HBA 17, HBD 5, PSA 279.96, QED 0.18
Compound (SMILES): CN1CCN(c2cnc(C(=O)Nc3cc(-c4cccs4)ccc3[N+](=O)[O-])cn2)CC1
InChIKey: CHNRGAHSQSFAMS-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 424.49, ALogP 3.12, HBA 8, HBD 1, PSA 104.5, QED 0.5
Compound (SMILES): COc1cccc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3cc2Cl)n1
InChIKey: CAZYNLYVMYUQKO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P57078
Assay: Inhibition of N-terminal polyHis-tagged human RIPK4 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.9, ALogP 5.71, HBA 7, HBD 1, PSA 72.82, QED 0.4
Compound (SMILES): Cc1nc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)sc1C
InChIKey: QPLBTEWWMKZSNY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P57078
Assay: Inhibition of N-terminal polyHis-tagged human RIPK4 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.51, ALogP 5.72, HBA 7, HBD 1, PSA 63.59, QED 0.43
Compound (SMILES): CC1CCOc2ccnc3ccc(nc23)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: HUWJTNZRWNYRJP-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) in presence of ATP at Km
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 349.35, ALogP 2.21, HBA 7, HBD 1, PSA 94.92, QED 0.52
Compound (SMILES): CCC(Sc1cccc(Cl)c1Cl)c1nc(N)nc(N2CCNCC2)n1
InChIKey: CHDMODINJRXNKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 receptor expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 3317 nM (pChEMBL 5.480000019073486)
Descriptors: MW 399.35, ALogP 3.41, HBA 7, HBD 2, PSA 79.96, QED 0.75
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCC4)C4CCC4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: CJCIRTWDYKBVBE-MXKWNSRKSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Binding affinity to TSPO (unknown origin) assessed as inhibition constant
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 525.39, ALogP 2.09, HBA 8, HBD 4, PSA 116.32, QED 0.34
Compound (SMILES): O=C(c1ccc(O)c(C(=O)N2Cc3cccc(F)c3C2)c1)N1Cc2ccccc2C1
InChIKey: VGMMMXKCMZPQHY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 402.43, ALogP 3.84, HBA 3, HBD 1, PSA 60.85, QED 0.71
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)ccc1NC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: JDILJTVEHROERM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human CA4 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.89, ALogP 4, HBA 4, HBD 3, PSA 114.18, QED 0.6
Compound (SMILES): COc1cccc(-c2nnc3n2C(C)CN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)n1
InChIKey: KFMRDHKVQWDRIC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: High-Throughput Screening Assay: The HTb-PARP-1 positive clones were obtained using the full-length PARP-1 plasmid, through PCR amplification, enzyme digestion, ligation, and transformation into DH5a. The plasmids were extracted and determined by enzyme digestion, and then transformed into DH10Bac. Bacmid/PARP is determined by PCR and sequencing. TNI was transfected, the viruses were collected, and cells were lysed. PARP-1 protein was purified by affinity chromatography and determined by Western blotting. A plate was coated by substrate histone, NAD+ and DNA, as well as expressed PARP-1 enzyme, was placed into 96-well plate reaction system. Various reaction conditions were optimized and ultimately determined. The product PAR was reacted with PAR monoclonal antibody, and then a secondary antibody was added. T
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 525.54, ALogP 3.53, HBA 8, HBD 1, PSA 118.89, QED 0.37
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: OAEKUDSJACGENX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC or Boc-Lys(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 446.49, ALogP 2.3, HBA 8, HBD 2, PSA 151.46, QED 0.27
Compound (SMILES): O=C(c1ccc(O)c(C(=O)N2Cc3ccccc3C2)c1)N1Cc2ccccc2C1
InChIKey: GWLCJSWPFDHKGL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 384.44, ALogP 3.7, HBA 3, HBD 1, PSA 60.85, QED 0.73
Compound (SMILES): CC1CCN(C)c2ccnc3cc(F)c(nc23)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: JYQVFPCZFZOPCW-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) in presence of ATP at Km
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 380.38, ALogP 2.4, HBA 7, HBD 1, PSA 88.93, QED 0.5
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCCC(C(=O)N/N=C2\C(=O)Nc3ccccc32)C1
InChIKey: PYPPGSJCMJUDQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 498.57, ALogP 0.85, HBA 7, HBD 4, PSA 163.06, QED 0.43
Compound (SMILES): Cc1nc(-c2cccs2)ccc1NC(=O)Nc1ccccc1S(N)(=O)=O
InChIKey: UHXREVPNEMVHMB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human CA4 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7114 nM (pChEMBL 5.150000095367432)
Descriptors: MW 388.47, ALogP 3.41, HBA 5, HBD 3, PSA 114.18, QED 0.64
Compound (SMILES): O=C(c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: ZSIJGECRTRIUKW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 400.43, ALogP 3.41, HBA 4, HBD 2, PSA 81.08, QED 0.69
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)ccc1NC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: VGQPGCGYMMUTSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human CA4 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP 3.49, HBA 4, HBD 3, PSA 114.18, QED 0.62