lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2ccnc(Nc3ccc(Cl)cc3Cl)n2)cc1
InChIKey: ULERWCNJDXHBHV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 346.22, ALogP 5.2, HBA 4, HBD 1, PSA 47.04, QED 0.71
Compound (SMILES): Cc1ccc(-c2ccnc(Nc3ccc(Cl)cc3Cl)n2)cc1
InChIKey: LQZGIIGQSOXLGF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 330.22, ALogP 5.5, HBA 3, HBD 1, PSA 37.81, QED 0.69
Compound (SMILES): COc1cccc(Nc2nccc(-c3ccc(F)cc3)n2)c1
InChIKey: ZQVZCIWODXFODZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 295.32, ALogP 4.03, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): COc1cc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc(OC)c1OC
InChIKey: YMFWMHNWDMYUDT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 371.82, ALogP 4.57, HBA 6, HBD 1, PSA 65.5, QED 0.68
Compound (SMILES): Cc1cccc(Nc2nccc(-c3ccc(Br)cc3)n2)c1
InChIKey: UBVJMMRGFSTHSB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 340.22, ALogP 4.96, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): COc1cccc(Nc2nccc(-c3ccc(Br)cc3)n2)c1
InChIKey: XAZUMZBSSLUNBD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 356.22, ALogP 4.66, HBA 4, HBD 1, PSA 47.04, QED 0.74
Compound (SMILES): CC(C)c1ccccc1Nc1nccc(-c2ccc(Br)cc2)n1
InChIKey: MOWJBNHQTXCUGI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 368.28, ALogP 5.77, HBA 3, HBD 1, PSA 37.81, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nccc(-c3ccc(Br)cc3)n2)cc1
InChIKey: FOJHLFLQVXKXMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta
Measurement: IC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 371.19, ALogP 4.56, HBA 5, HBD 1, PSA 80.95, QED 0.54
Compound (SMILES): Clc1ccc(Nc2nccc(-c3ccc(Br)cc3)n2)c(Cl)c1
InChIKey: DPDGDQTVVAWRNW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 395.09, ALogP 5.96, HBA 3, HBD 1, PSA 37.81, QED 0.6
Compound (SMILES): COc1cccc(Nc2nccc(-c3ccc(Cl)c(Cl)c3)n2)c1
InChIKey: GGDUGVLSAPTGAT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta
Measurement: IC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 346.22, ALogP 5.2, HBA 4, HBD 1, PSA 47.04, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nccc(-c3ccc(Cl)c(Cl)c3)n2)cc1
InChIKey: UDMOBMKMUWYXTL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 361.19, ALogP 5.1, HBA 5, HBD 1, PSA 80.95, QED 0.52
Compound (SMILES): Clc1ccc(Nc2nccc(-c3ccc(Cl)c(Cl)c3)n2)c(Cl)c1
InChIKey: CJIYAZOTIULWSH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta
Measurement: IC50 = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 385.08, ALogP 6.5, HBA 3, HBD 1, PSA 37.81, QED 0.56
Compound (SMILES): Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIKey: QJJBNCHSWFGXML-KEKPKEOLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: IC50 < 7.2 nM (pChEMBL 8.142999649047852)
Descriptors: MW 494.56, ALogP 6.16, HBA 3, HBD 2, PSA 62.22, QED 0.46
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1N[C@@H]1[C@@H]2CC3C[C@H]1C[C@@](O)(C3)C2
InChIKey: DREIJXJRTLTGJC-ZLBJMMTISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 326.4, ALogP 2.01, HBA 4, HBD 4, PSA 104.03, QED 0.69
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIKey: LQBVNQSMGBZMKD-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human full-length N-terminal His6-tagged prephosphorylated Bcl2 (2 to 206 residues) expressed in Escherichia coli S12 extract by isothermal titration calorimetry
Measurement: Kd = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 868.46, ALogP 8.66, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIKey: NBRBXGKOEOGLOI-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN-thalidomide binding domain expressed in Escherichia coli by measuring baseline corrected normalized fluorescence by MST based assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 493.59, ALogP 4.02, HBA 6, HBD 2, PSA 110.26, QED 0.44
Compound (SMILES): NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)[C@@H](O)CO)c1
InChIKey: ATLYLVPZNWDJBW-KIHHCIJBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in cell membranes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 457.62, ALogP 2.26, HBA 5, HBD 3, PSA 107.1, QED 0.53
Compound (SMILES): Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](OP(=O)(O)O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIKey: BVXLAHSJXXSWFF-KEKPKEOLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Fluorescence Polarization Ligand Binding Assay: The glucocorticoid receptor fluorescence polarization ligand binding (GRFP) assay is used to evaluate direct binding of testing compounds to full-length glucocorticoid (GR) protein. Reagents for this assay are purchased from Invitrogen in a test kit. A fluorescent labeled GR ligand is used as a fluorescent tracer and test compounds compete with the fluorescent tracer for GR binding. The change in polarization value in the presence of test compounds is due to binding of test compounds to GR and is used to determine IC50 and relative binding affinity of test compounds for GR.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 574.54, ALogP 6.28, HBA 4, HBD 3, PSA 108.75, QED 0.3
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1.O=P(O)(O)O.O=P(O)(O)O
InChIKey: RWIVSVMMGFFZIJ-VWDRLOGHSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human SMO
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 485.51, ALogP 5.82, HBA 5, HBD 1, PSA 63.69, QED 0.49
Compound (SMILES): NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)[C@@H](O)CO)c1.O=S(=O)(O)O
InChIKey: QNFFAKFVKCGLPK-WTKDUOFSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in cell membranes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 457.62, ALogP 2.26, HBA 5, HBD 3, PSA 107.1, QED 0.53
Compound (SMILES): Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1
InChIKey: HWGQMRYQVZSGDQ-HZPDHXFCSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 380.36, ALogP 2.63, HBA 6, HBD 2, PSA 88.49, QED 0.56
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
InChIKey: FWLMVFUGMHIOAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.5, ALogP 2.4, HBA 9, HBD 3, PSA 142.1, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F
InChIKey: GFPPXZDRVCSVNR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at DP2 receptor in human isolated eosinophils assessed as inhibition of DK-PGD2-induced shape change preincubated for 5 mins followed by DK-PGD2 addition measured after 5 mins by flow cytometry
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 426.42, ALogP 3.44, HBA 5, HBD 1, PSA 89.26, QED 0.68
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl
InChIKey: AXTAPYRUEKNRBA-JTQLQIEISA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.25, ALogP 3.56, HBA 5, HBD 2, PSA 86.08, QED 0.63
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)[N-]S(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.[Na+]
InChIKey: LLXQGDWGCCKOQP-MVZLLIIPSA-M
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Binding affinity to Hepatitis C virus genotype 4 NS4B assessed as inhibition constant
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 749.96, ALogP 5.25, HBA 10, HBD 2, PSA 156.89, QED 0.29
Compound (SMILES): FC(F)(F)c1ccc(N(c2cccnc2)C2CCN(c3ccccc3)CC2)cc1
InChIKey: DMRRQBPJVXEDNC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 397.44, ALogP 5.91, HBA 3, HBD 0, PSA 19.37, QED 0.55
Compound (SMILES): FC(F)(F)c1ccc(N(c2cccnc2)C2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: VVUMTHNDTDZGCY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 479.47, ALogP 6.92, HBA 3, HBD 0, PSA 19.37, QED 0.37
Compound (SMILES): COc1ccc(CN2CCC(N(c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)cc1
InChIKey: LLTMFKOMKKKDNQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 441.5, ALogP 5.91, HBA 4, HBD 0, PSA 28.6, QED 0.48
Compound (SMILES): C[Si](C)(C)c1cccc(C(=O)C(F)(F)F)c1
InChIKey: GAPOASFZXBWUGS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 60 mins by Ellman assay
Measurement: IC50 = 92.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 246.3
Compound (SMILES): CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4O)C3=O
InChIKey: CXFIQFGADOTDPF-CMLKYFHXSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 632.79, ALogP 7.11, HBA 7, HBD 3, PSA 122.52, QED 0.2
Compound (SMILES): Cc1cc(OP(=O)(O[14CH3])O[14CH3])ccc1[N+](=O)[O-]
InChIKey: MJNAIAPNXYJWCT-FTOQCNSHSA-N
Target: Carboxylesterase (SINGLE PROTEIN), Loxostege sticticalis
UniProt: B3TNN2
Assay: Binding affinity to carboxylesterase in wild-type Chilo suppressalis (rice stem borer) midgut soluble fraction
Measurement: Kd = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 261.17, ALogP 2.68, HBA 6, HBD 0, PSA 87.9, QED 0.46
Compound (SMILES): C[C@H](CCC(=O)Nc1cccc(S(N)(=O)=O)c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QHBHZWRZXZZJCT-WVPCZKKUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 546.77, ALogP 4.68, HBA 5, HBD 4, PSA 129.72, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1I)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: NIDAWJLVDIUBEV-JCJMYGHPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 688.67, ALogP 4.25, HBA 6, HBD 5, PSA 149.95, QED 0.28
Compound (SMILES): C[C@H](CCC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: TWICVHUESUDXMP-DZTOHBFASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 660.3, ALogP 3.98, HBA 7, HBD 5, PSA 189.88, QED 0.29
Compound (SMILES): C[C@H](CCC(=O)OCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: JIXVGPLQKVYRGF-CWULNNSLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 575.81, ALogP 4.83, HBA 6, HBD 3, PSA 126.92, QED 0.38
Compound (SMILES): C[C@H](CCC(=O)Nc1cccc(S(N)(=O)=O)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: KGSSTCPYBGQYGF-XNVNKXCGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 546.77, ALogP 4.68, HBA 5, HBD 4, PSA 129.72, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)NCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: DNSVDTBJUADMCQ-RGGQTZMXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 570.75, ALogP 3.95, HBA 6, HBD 2, PSA 140.47, QED 0.51
Compound (SMILES): C[C@H](CCC(=O)Nc1ccccc1S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NOSVAWKPPNZWLT-LWJWTEPBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 530.78, ALogP 5.71, HBA 4, HBD 3, PSA 109.49, QED 0.44
Compound (SMILES): C[C@H](CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: PVXGSGFTPJENPW-VKGVBIQNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 584.78, ALogP 4, HBA 6, HBD 2, PSA 140.47, QED 0.47
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XGEFDHCPNDTCFS-WVPCZKKUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 546.77, ALogP 4.68, HBA 5, HBD 4, PSA 129.72, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XGEFDHCPNDTCFS-YEKNAYPMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 546.77, ALogP 4.68, HBA 5, HBD 4, PSA 129.72, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)Nc1nnc(S(N)(=O)=O)s1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: XPNRKBGOCDEDNY-KWWZPWBDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 570.78, ALogP 2.5, HBA 9, HBD 5, PSA 175.73, QED 0.32
Compound (SMILES): C[C@H](CCC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: LSOOBIQEHGLKMZ-LKVBQOGYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 635.81, ALogP 2.63, HBA 10, HBD 3, PSA 195.35, QED 0.34
Compound (SMILES): C[C@H](CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LUTIRCRFYBWVEJ-DLYMLRSUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 574.83, ALogP 4.4, HBA 5, HBD 4, PSA 129.72, QED 0.37
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: PPIGUWXFUHNTSP-TVMZEMTQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 603.85, ALogP 5.29, HBA 7, HBD 4, PSA 142.61, QED 0.35
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YHEBGPVCYZMBAS-UVYGGLAESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 603.85, ALogP 5.29, HBA 7, HBD 4, PSA 142.61, QED 0.35
Compound (SMILES): C[C@H](CCC(=O)Nc1cccc(S(N)(=O)=O)c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: JWRLMFMPILNKMA-SPAMUSSJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 562.77, ALogP 3.65, HBA 6, HBD 5, PSA 149.95, QED 0.36
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1Br)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ICWGPWNZSWYXJT-CBMBKBDFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 625.67, ALogP 5.44, HBA 5, HBD 4, PSA 129.72, QED 0.33
Compound (SMILES): C[C@H](CCC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MTBQCQWTECTQMF-KUHGZFNGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 694.74, ALogP 4.63, HBA 7, HBD 5, PSA 189.88, QED 0.27
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: VQLKCJVHXKELJG-XNVNKXCGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 546.77, ALogP 4.68, HBA 5, HBD 4, PSA 129.72, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)Nc1nnc(S(N)(=O)=O)s1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WJNHCFDXIVVDDH-FCHIASMESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 538.78, ALogP 4.56, HBA 7, HBD 3, PSA 135.27, QED 0.45
Compound (SMILES): C[C@H](CCC(=O)Nc1ccccc1S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GUMRYBUGZLZRNA-HMRVEGNKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 546.77, ALogP 4.68, HBA 5, HBD 4, PSA 129.72, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)OCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VBIBKJSPRVWRRO-SMTMMLMYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 561.79, ALogP 4.78, HBA 6, HBD 3, PSA 126.92, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1F)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YHPDFOIHONPDPL-QRDBFFHJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 548.77, ALogP 5.85, HBA 4, HBD 3, PSA 109.49, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)NNc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PPJLGCQEMCIDFK-YEKNAYPMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 561.79, ALogP 4.18, HBA 6, HBD 5, PSA 141.75, QED 0.32
Compound (SMILES): C[C@H](CCC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XBGJYIWBCKEEIV-FZLKIKQPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 609.86, ALogP 4.07, HBA 8, HBD 4, PSA 164.37, QED 0.31
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1I)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VRVCVXOXTSOROA-CBMBKBDFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 672.67, ALogP 5.28, HBA 5, HBD 4, PSA 129.72, QED 0.31
Compound (SMILES): C[C@H](CCC(=O)OCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: JUHSKCIDYMJAKN-FMDQHECTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 591.81, ALogP 3.8, HBA 7, HBD 4, PSA 147.15, QED 0.34
Compound (SMILES): C[C@H](CCC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: BHAYRYMRZPSMNJ-GPCFFXNZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 614.79, ALogP 4.85, HBA 9, HBD 1, PSA 150.56, QED 0.36
Compound (SMILES): C[C@H](CCC(=O)OCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: DVQGODWCISHRSX-MKGGDIRTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 561.79, ALogP 4.78, HBA 6, HBD 3, PSA 126.92, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)OCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: CMJWUEUZPJMPOJ-RGGQTZMXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 571.74, ALogP 4.38, HBA 7, HBD 1, PSA 137.67, QED 0.48
Compound (SMILES): C[C@H](CCC(=O)OCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DTZFZFKFFYBRDA-BPLMBEBOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 575.81, ALogP 4.83, HBA 6, HBD 3, PSA 126.92, QED 0.38
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1F)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FTBNARJZCWDIER-CBMBKBDFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 564.76, ALogP 4.82, HBA 5, HBD 4, PSA 129.72, QED 0.39
Compound (SMILES): C[C@H](CCC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: GOVAESJQQKEAHR-RLNJCQCPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 694.74, ALogP 4.63, HBA 7, HBD 5, PSA 189.88, QED 0.27
Compound (SMILES): C[C@H](CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: CMGIVZILBDOSTM-CWULNNSLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 574.83, ALogP 4.4, HBA 5, HBD 4, PSA 129.72, QED 0.37
Compound (SMILES): C[C@H](CCC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: KBUOALMCMGXILH-KCYFFZOLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 676.3, ALogP 2.95, HBA 8, HBD 6, PSA 210.11, QED 0.25
Compound (SMILES): C[C@H](CCC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: DRQOUJVTYMXHHV-STGXITMJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 625.86, ALogP 3.04, HBA 9, HBD 5, PSA 184.6, QED 0.26
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1I)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AYWARJITHYUTQJ-QRDBFFHJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 656.67, ALogP 6.31, HBA 4, HBD 3, PSA 109.49, QED 0.31
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1Br)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: ICHAOSYUNJBTBX-ARFZLCBFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 625.67, ALogP 5.44, HBA 5, HBD 4, PSA 129.72, QED 0.33
Compound (SMILES): C[C@H](CCC(=O)Nc1nnc(S(N)(=O)=O)s1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: WLFJOGAKBXGCPY-BQSIGOARSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 564.73, ALogP 3.13, HBA 9, HBD 2, PSA 166.25, QED 0.5
Compound (SMILES): C[C@H](CCC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MTBQCQWTECTQMF-BPELAQSJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 694.74, ALogP 4.63, HBA 7, HBD 5, PSA 189.88, QED 0.27
Compound (SMILES): C[C@H](CCC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: ATSVOWOUCZMKQH-UUJZHSSISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 664.89, ALogP 4.24, HBA 10, HBD 4, PSA 169.27, QED 0.23
Compound (SMILES): C[C@H](CCC(=O)Nc1nnc(S(N)(=O)=O)s1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: YPJJQCFJKORAEN-CGSCHUSASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 554.78, ALogP 3.53, HBA 8, HBD 4, PSA 155.5, QED 0.39
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XVBSBAWUPFIIPQ-PGURVSJESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 530.78, ALogP 5.71, HBA 4, HBD 3, PSA 109.49, QED 0.44
Compound (SMILES): C[C@H](CCC(=O)Nc1ccccc1S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: ZSVQQZYYQLUVKS-JLJPKUOBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 562.77, ALogP 3.65, HBA 6, HBD 5, PSA 149.95, QED 0.36
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1Br)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: QQAPEFXFULIMKP-JCJMYGHPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 641.67, ALogP 4.41, HBA 6, HBD 5, PSA 149.95, QED 0.31
Compound (SMILES): C[C@H](CCC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: JLMFYESRTXBZGF-QGSVLFEJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 641.86, ALogP 2.01, HBA 10, HBD 6, PSA 204.83, QED 0.22
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UOLAQWPFWXGINY-IAUMGMEGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 581.22, ALogP 5.33, HBA 5, HBD 4, PSA 129.72, QED 0.36
Compound (SMILES): C[C@H](CCC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BGGCJXONCFQTCU-MKCNSLKESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 660.3, ALogP 3.98, HBA 7, HBD 5, PSA 189.88, QED 0.29
Compound (SMILES): C[C@H](CCC(=O)NNc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KZVZAOLPWAFGER-PGURVSJESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 545.79, ALogP 5.21, HBA 5, HBD 4, PSA 121.52, QED 0.35
Compound (SMILES): C[C@H](CCC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: BVKMOXMXLXGUAZ-PFPBVKKHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 670.25, ALogP 3.58, HBA 8, HBD 3, PSA 200.63, QED 0.39
Compound (SMILES): C[C@H](CCC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: QTJYXTMRRWYWRY-LJDRUTBKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 704.7, ALogP 4.23, HBA 8, HBD 3, PSA 200.63, QED 0.37
Compound (SMILES): CC(CCC(C)C(C)(C)C)C1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])C4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])CC4(C)[C@H]3CCC12C.[Na+].[Na+].[Na+]
InChIKey: SPEMVTYJKSAHEG-CHRUYUPHSA-K
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Kd value for adenosine A1 receptor binding at 145 uM
Measurement: Kd = 10.62 nM (pChEMBL 7.96999979019165)
Descriptors: MW 688.92, ALogP 5.53, HBA 9, HBD 3, PSA 190.8, QED 0.24
Compound (SMILES): C[C@H](CCC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GJWJIBVQYFWZFS-BOBBHHAUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 648.89, ALogP 5.27, HBA 9, HBD 3, PSA 149.04, QED 0.25
Compound (SMILES): C[C@H](CCC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GJWJIBVQYFWZFS-FTZGHWQXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 648.89, ALogP 5.27, HBA 9, HBD 3, PSA 149.04, QED 0.25
Compound (SMILES): C[C@H](CCC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GBJCIJUTNUNDKH-NNKHIXLFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 632.89, ALogP 6.3, HBA 8, HBD 2, PSA 128.81, QED 0.25
Compound (SMILES): COC1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](NCCN)CC[C@@H]32)C1
InChIKey: FFSMUXROXURAGP-MSSCISPXSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against chymotrypsinogen
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.57, ALogP 2.93, HBA 4, HBD 3, PSA 67.51, QED 0.72
Compound (SMILES): C[C@]12CC[C@](O)(Cc3ccccc3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: XOWPNPDBHWAXCS-FVHGTGQMSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: The ability to inhibit the Type-3 17-beta- hydroxysteroid dehydrogenase activity in transfected human embryonic kidney (HEK)-293 cells experiment 3
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 380.57, ALogP 5.57, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](OC(=O)CCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC5SCC6NC(=O)NC65)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OJMWVAOJJCLVOH-ZPSVLFRYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition constant at a concentration of 10 uM on rat DNA polymerase beta as a function of nucleotide substrate concentration
Measurement: Ki = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 900.28, ALogP 7.64, HBA 8, HBD 6, PSA 192.03, QED 0.03
Compound (SMILES): CC(CCC=C(c1cc(Cl)c(O)c(C(=O)O)c1)c1cc(Cl)c(O)c(C(=O)O)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GZOZWCBVEHWIIA-NNDBANMWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV -1 protease
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 683.71, ALogP 10.7, HBA 4, HBD 4, PSA 115.06, QED 0.22
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccccc5O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YBAXKRDKUFOWOO-YYGHPHHLSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Steroid potentiation of 5% GABA responses in Xenopus oocytes expressing human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 434.62, ALogP 5.72, HBA 3, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: SENGWVUFOJLNFP-VYTCEXIHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against AChE from electric eel
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 480.73, ALogP 4.13, HBA 5, HBD 5, PSA 101.15, QED 0.39
Compound (SMILES): C[C@H](CCNC(=O)OC/C=C/c1ccccc1)C1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CSHFDEXMEUXQFY-JZRDJVCKSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in NCI-H716 cells assessed as intracellular cAMP level by TR-FRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 523.76, ALogP 6.44, HBA 4, HBD 3, PSA 78.79, QED 0.38
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCC(=O)NCCO[C@@H]3CC[C@]4(C)[C@H](C3)C[C@H](O)[C@@H]3[C@@H]4C[C@@H](O)[C@]4(C)[C@H]3CC[C@H]4[C@@H](C)CCC(=O)O)cc2)cc1
InChIKey: WJKLTGBFLMIJSC-LDIWEJIDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response in reporter gene assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 978.31, ALogP 9.9, HBA 9, HBD 5, PSA 174.73, QED 0.05
Compound (SMILES): C[C@H](CCC(=O)NCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: HSWRNLCTFNKSIN-MKGGDIRTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 560.8, ALogP 4.36, HBA 5, HBD 4, PSA 129.72, QED 0.39
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: SKGKVNBMQTVPRR-SNYZENPMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 556.73, ALogP 4.27, HBA 6, HBD 2, PSA 140.47, QED 0.54
Compound (SMILES): C[C@H](CCC(=O)NCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PPQLORDMWHZSNC-DRYHQTNHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 560.8, ALogP 4.36, HBA 5, HBD 4, PSA 129.72, QED 0.39
Compound (SMILES): C[C@H](CCC(=O)Nc1cccc(S(N)(=O)=O)c1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: SCAMKCGOYUREEE-SNYZENPMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 556.73, ALogP 4.27, HBA 6, HBD 2, PSA 140.47, QED 0.54
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1F)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: ICCSXPQIDFYRQD-UOULVGPNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 574.72, ALogP 4.41, HBA 6, HBD 2, PSA 140.47, QED 0.52
Compound (SMILES): C[C@H](CCC(=O)NNc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: ZCYBWZAIUCRJIA-SPAMUSSJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 577.79, ALogP 3.15, HBA 7, HBD 6, PSA 161.98, QED 0.27
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YHEBGPVCYZMBAS-PQIUTLKCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 603.85, ALogP 5.29, HBA 7, HBD 4, PSA 142.61, QED 0.35
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1F)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: VOXZUHYGWFXJRX-JCJMYGHPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 580.76, ALogP 3.79, HBA 6, HBD 5, PSA 149.95, QED 0.35
Compound (SMILES): C[C@H](CCC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: RDEPUVMOOKYTLZ-FPOHXYMQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 604.84, ALogP 5.26, HBA 8, HBD 3, PSA 139.81, QED 0.3
Compound (SMILES): C[C@H](CCC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GEIQHELMJSOSMY-ADSJLHQOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 625.86, ALogP 3.04, HBA 9, HBD 5, PSA 184.6, QED 0.26
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1I)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: YGQVZSVPUMYUGY-ARFZLCBFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 672.67, ALogP 5.28, HBA 5, HBD 4, PSA 129.72, QED 0.31
Compound (SMILES): C[C@H](CCC(=O)Nc1nnc(S(N)(=O)=O)s1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PPVXMKZCXKRWAJ-JCWHBUNMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 554.78, ALogP 3.53, HBA 8, HBD 4, PSA 155.5, QED 0.39
Compound (SMILES): C[C@H](CCC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IISINWMMBZHKOW-SZDXRTLESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 644.3, ALogP 5.01, HBA 6, HBD 4, PSA 169.65, QED 0.33
Compound (SMILES): C[C@H](CCC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: AHJLRPFWRPAGDQ-FNWRCIDUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 710.74, ALogP 3.6, HBA 8, HBD 6, PSA 210.11, QED 0.25
Compound (SMILES): C[C@H](CCC(=O)NCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: UTRSAQJCWFLPBG-ZGNAOJIBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 576.8, ALogP 3.33, HBA 6, HBD 5, PSA 149.95, QED 0.34