lovingscience/chembl-v37-raw-activities huggingface dataset:
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 249.98 nM (pChEMBL 6.599999904632568)
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: 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 = 1.31 nM (pChEMBL 8.880000114440918)
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: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Tyk2 (unknown origin)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
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 Bcl2 (2 to 206 residues) expressed in Escherichia coli S12 extract by isothermal titration calorimetry
Measurement: Kd = 3.1 nM (pChEMBL 8.510000228881836)
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: Ki = 4710 nM (pChEMBL 5.329999923706055)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-diprenorphine from guinea pig kappa opioid receptor expressed in CHOK1 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: Interleukin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P05231
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 = 60 nM (pChEMBL 7.21999979019165)
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), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse SMO
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-diprenorphine from guinea pig kappa opioid receptor expressed in CHOK1 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: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
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: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
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 whole assessed as inhibition of DK-PGD2-induced eosinophils 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: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
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 1 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): CS(=O)(=O)c1ccc(N2CCN(C(=O)C(c3ccc(Cl)cc3)c3cncnc3)CC2)cc1
InChIKey: FRZSLHWYVJOSPM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.98, ALogP 3.01, HBA 6, HBD 0, PSA 83.47, QED 0.57
Compound (SMILES): O=C(C(c1ccc(Cl)cc1)c1cncnc1)N1CCN(c2ccc(C(F)(F)F)nc2)CC1
InChIKey: IZRBWBHTBCWWHX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.88, ALogP 4.02, HBA 5, HBD 0, PSA 62.22, QED 0.59
Compound (SMILES): O=C(C(c1ccc(Cl)cc1)c1cncnc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: PXISBMZXCKNRIL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 461.88, ALogP 4.02, HBA 5, HBD 0, PSA 62.22, QED 0.59
Compound (SMILES): O=C(C(c1ccc(Cl)cc1)c1cncnc1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: CISLUIONUORHLO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.89, ALogP 4.63, HBA 4, HBD 0, PSA 49.33, QED 0.57
Compound (SMILES): O=C(C(c1ccc(Cl)cc1)c1cccnc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIKey: PYHNKTKVQRGVDZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 473.93, ALogP 5.23, HBA 3, HBD 0, PSA 36.44, QED 0.51
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC(N(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIKey: BPROOBVYFAZDEV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 444.46, ALogP 5.15, HBA 5, HBD 0, PSA 62.47, QED 0.56
Compound (SMILES): Cc1ncsc1C(=O)N1CCC(N(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIKey: RJDGBMFJYVXZDK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 446.5, ALogP 5.31, HBA 5, HBD 0, PSA 49.33, QED 0.55
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCC(N(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIKey: HFDMMKOMGWVDMR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 443.44, ALogP 5.68, HBA 3, HBD 0, PSA 36.44, QED 0.49
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 > 20000 nM (pChEMBL 4.698999881744385)
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 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.47, ALogP 6.92, HBA 3, HBD 0, PSA 19.37, QED 0.37
Compound (SMILES): FC(F)(F)c1ccc(CN2CCC(N(c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)cc1
InChIKey: ZHLMDGGVEXYXHM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 10000 nM (pChEMBL 5)
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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 441.5, ALogP 5.91, HBA 4, HBD 0, PSA 28.6, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(N(c2cccnc2)C2CCN(c3nccs3)CC2)cc1
InChIKey: XAACDTNCWKPUDH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 404.46, ALogP 5.36, HBA 5, HBD 0, PSA 32.26, QED 0.59
Compound (SMILES): Fc1cnc(N2CCC(N(c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)nc1
InChIKey: MPHUQXMZMAGHLT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 417.41, ALogP 4.84, HBA 5, HBD 0, PSA 45.15, QED 0.57
Compound (SMILES): FC(F)(F)c1ccc(N(c2cccnc2)C2CCN(c3ncccn3)CC2)cc1
InChIKey: ZOLYPCMRQHGHCV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 399.42, ALogP 4.7, HBA 5, HBD 0, PSA 45.15, QED 0.64
Compound (SMILES): Cc1cncc(N2CCC(N(c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)c1
InChIKey: XZGXLRPOTMAXIV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 412.46, ALogP 5.61, HBA 4, HBD 0, PSA 32.26, QED 0.56
Compound (SMILES): N#Cc1ccc(N(c2cccnc2)C2CCN(c3ccc(F)c(F)c3)CC2)cc1
InChIKey: LCQMERCOLHHNJX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 390.44, ALogP 5.04, HBA 4, HBD 0, PSA 43.16, QED 0.63
Compound (SMILES): CC(C)(O)CN1CCC(N(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIKey: IVWIUEUINWDXLX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 393.45, ALogP 4.47, HBA 4, HBD 1, PSA 39.6, QED 0.81
Compound (SMILES): CN(C)S(=O)(=O)c1ccccc1N1CCC(N(c2ccc(C#N)cc2)c2cccnc2)CC1
InChIKey: BBBIOQXWVKFUKH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.59, ALogP 4.01, HBA 6, HBD 0, PSA 80.54, QED 0.55
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(N2CCC(N(c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)c1
InChIKey: DEAFEEMWPWVLTJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 504.58, ALogP 5.16, HBA 5, HBD 0, PSA 56.75, QED 0.46
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(N2CCC(N(c3ccc(C#N)cc3)c3cccnc3)CC2)c1
InChIKey: FVGJATLYSKGWEO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 461.59, ALogP 4.01, HBA 6, HBD 0, PSA 80.54, QED 0.55
Compound (SMILES): CCC(C(C)=O)N1CCC(N(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIKey: ZQRDCRBEVYHLGZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 5.07, HBA 4, HBD 0, PSA 36.44, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CCC(N(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIKey: ZXNRMVMIMUJMGG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 365.89, ALogP 3.3, HBA 4, HBD 0, PSA 53.51, QED 0.83
Compound (SMILES): O=C(C1CC1)N1CCC(N(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIKey: UEFAKJDYSQUQOO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 355.87, ALogP 4.27, HBA 3, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): O=C(c1ccccc1)N1CCC(N(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIKey: HIYFVUVAYQAIHS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 391.9, ALogP 5.18, HBA 3, HBD 0, PSA 36.44, QED 0.61
Compound (SMILES): CC(=O)C(C)N1CCC(N(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIKey: LRPTWDVRWNQMPG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.44, ALogP 4.68, HBA 4, HBD 0, PSA 36.44, QED 0.74
Compound (SMILES): CC(O)C(C)N1CCC(N(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIKey: MAUKISZQMSQDOJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.45, ALogP 4.47, HBA 4, HBD 1, PSA 39.6, QED 0.81
Compound (SMILES): N#Cc1cc(C(F)(F)F)ccc1N1CCC(N(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIKey: FCJZZWNHWMKTJN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 490.45, ALogP 6.8, HBA 4, HBD 0, PSA 43.16, QED 0.38
Compound (SMILES): N#Cc1cc(C(F)(F)F)ccc1N1CCC(N(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIKey: VWJAPQXRZIFGME-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 456.9, ALogP 6.43, HBA 4, HBD 0, PSA 43.16, QED 0.45
Compound (SMILES): Cn1nc(C2CC2)cc1N1CCC(N(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIKey: TWGGJXLRMIHURH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 441.5, ALogP 5.52, HBA 5, HBD 0, PSA 37.19, QED 0.52
Compound (SMILES): CC(C)(O)CN1CCC(N(c2ccc(C#N)cc2)c2cccnc2)CC1
InChIKey: IKHACWFDYVNHCT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.47, ALogP 3.33, HBA 5, HBD 1, PSA 63.39, QED 0.9
Compound (SMILES): CCC(C(C)O)N1CCC(N(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIKey: CIJXDSNTGMSJOR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 407.48, ALogP 4.86, HBA 4, HBD 1, PSA 39.6, QED 0.74
Compound (SMILES): FC(F)(F)c1ccc(N2CCC(N(c3ccc(C(F)(F)F)cc3)c3cncnc3)CC2)cc1
InChIKey: BFOXLQWBMPVYPH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 466.43, ALogP 6.32, HBA 4, HBD 0, PSA 32.26, QED 0.42
Compound (SMILES): FC(F)(F)c1ccc(N(c2cncnc2)C2CCN(c3ccc(C(F)(F)F)nc3)CC2)cc1
InChIKey: YVSDMZMKZZKBMX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 467.42, ALogP 5.72, HBA 5, HBD 0, PSA 45.15, QED 0.46
Compound (SMILES): CC(C)C(O)CN1CCC(N(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIKey: ZXMMFXLTPVVJOU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.48, ALogP 4.72, HBA 4, HBD 1, PSA 39.6, QED 0.75
Compound (SMILES): CC(C)(F)CN1CCC(N(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIKey: CFIZCTGVWKFBQU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.44, ALogP 5.45, HBA 3, HBD 0, PSA 19.37, QED 0.63
Compound (SMILES): FC(F)(F)c1ccc(N(c2cccnc2)C2CCN(C(c3ccccc3)C(F)(F)F)CC2)cc1
InChIKey: AICSYLICMPMSRW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 479.47, ALogP 7.01, HBA 3, HBD 0, PSA 19.37, QED 0.37
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 10 mins by Ellman assay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
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: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 632.79, ALogP 7.11, HBA 7, HBD 3, PSA 122.52, QED 0.2
Compound (SMILES): CC(=O)N1CCC[C@@H]1C(=O)O
InChIKey: GNMSLDIYJOSUSW-ZCFIWIBFSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 157.17, ALogP 0.08, HBA 2, HBD 1, PSA 57.61, QED 0.59
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 organophosphate-resistant Chilo suppressalis (rice stem borer) midgut soluble fraction
Measurement: Kd = 650 nM (pChEMBL 6.190000057220459)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 21400 nM (pChEMBL 4.670000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 575.81, ALogP 4.83, HBA 6, HBD 3, PSA 126.92, QED 0.38
Compound (SMILES): C[C@H](CCC(=O)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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 12700 nM (pChEMBL 4.900000095367432)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 603.85, ALogP 5.29, HBA 7, HBD 4, PSA 142.61, QED 0.35
Compound (SMILES): C[C@H](CCC(=O)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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 617 nM (pChEMBL 6.210000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 521 nM (pChEMBL 6.28000020980835)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 25500 nM (pChEMBL 4.590000152587891)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
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 14.5 uM
Measurement: Kd = 1.39 nM (pChEMBL 8.859999656677246)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 648.89, ALogP 5.27, HBA 9, HBD 3, PSA 149.04, QED 0.25
Compound (SMILES): CCCCCCCCC1CC[C@H]2[C@@H]3CCC4C[C@@H](CC(=O)C(F)(F)C(F)(F)F)CCC4(C)[C@H]3CCC12C
InChIKey: YIGWXSSBGGBKSV-JTLMWZOASA-N
Target: Lysosomal acid lipase/cholesteryl ester hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P38571
Assay: Inhibition of pancreatic cholesterol esterase using p-nitrophenylacetate or cholesteryl [1-14C]-oleate as substrates
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 532.72, ALogP 10.17, HBA 1, HBD 0, PSA 17.07, QED 0.2
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
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: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.57, ALogP 2.93, HBA 4, HBD 3, PSA 67.51, QED 0.72
Compound (SMILES): C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3[C@H](O)[C@H](Cc4ccccc4)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GWNJHRRHANPFDL-CPVCVDNYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against Farnesoid X receptor (FXR)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.71, ALogP 5.95, HBA 3, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3[C@H](O)[C@H](C)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MXZOUETYQZMNJY-UZSRBHOCSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against Farnesoid X receptor (FXR)
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 406.61, ALogP 4.72, HBA 3, HBD 3, PSA 77.76, QED 0.63