lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCN2c2ccc(C(F)(F)F)cn2)no1
InChIKey: ZVPVGKSDCAFJCV-NSHDSACASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: EC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 368.36, ALogP 3.6, HBA 5, HBD 1, PSA 71.26, QED 0.9
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2c2ccc(C(F)(F)F)cn2)no1
InChIKey: WPMZHAWRMPKXHR-ZDUSSCGKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: EC50 = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 396.41, ALogP 4.38, HBA 5, HBD 1, PSA 71.26, QED 0.83
Compound (SMILES): CCNC(=O)Nc1nc2ccccc2[nH]1
InChIKey: XEISFTZDRRYOFW-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 204.23, ALogP 1.7, HBA 2, HBD 3, PSA 69.81, QED 0.7
Compound (SMILES): CCNC(=O)Nc1ccccc1
InChIKey: XUFXDODGXLVPNJ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 > 1000000 nM (pChEMBL 3)
Descriptors: MW 164.21, ALogP 1.83, HBA 1, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): CNC(=O)Nc1ccccn1
InChIKey: ZLAAPNRAYFZHNK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 151.17, ALogP 0.83, HBA 2, HBD 2, PSA 54.02, QED 0.62
Compound (SMILES): C#CCNC(=O)Nc1ccccn1
InChIKey: KQCMCVIXDGFTCE-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 = 350000 nM (pChEMBL 3.4600000381469727)
Descriptors: MW 175.19, ALogP 0.84, HBA 2, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): CCCNC(=O)Nc1ccccn1
InChIKey: PIRFUMYUUUXHOL-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 > 1000000 nM (pChEMBL 3)
Descriptors: MW 179.22, ALogP 1.61, HBA 2, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): O=C(Nc1ccccn1)NC1CC1
InChIKey: WAZMMCHOXRITHO-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 = 1000000 nM (pChEMBL 3)
Descriptors: MW 177.21, ALogP 1.37, HBA 2, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): CCN(CC)C(=O)Nc1ccccn1
InChIKey: SDHLWZQWLDCTLO-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 193.25, ALogP 1.96, HBA 2, HBD 1, PSA 45.23, QED 0.8
Compound (SMILES): CCOC(=O)Nc1ccccn1
InChIKey: QRKMGCXMJZJTGC-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 > 1000000 nM (pChEMBL 3)
Descriptors: MW 166.18, ALogP 1.65, HBA 3, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): CCNC(=O)Nc1ncccn1
InChIKey: NVVPLFQMHAHMOK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 166.18, ALogP 0.62, HBA 3, HBD 2, PSA 66.91, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ccc(Oc2cccc(C(=O)O)c2)cn1
InChIKey: DZNKXRIFPGIGMF-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 301.3, ALogP 2.71, HBA 4, HBD 3, PSA 100.55, QED 0.79
Compound (SMILES): CCNC(=O)Nc1ccc(-c2cccnc2)cn1
InChIKey: KUPXSOYALVFUHF-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 242.28, ALogP 2.29, HBA 3, HBD 2, PSA 66.91, QED 0.87
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(C(=O)O)cs2)cn1
InChIKey: CAKXPVREAAGBMR-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 292.32, ALogP 2.04, HBA 5, HBD 3, PSA 104.21, QED 0.8
Compound (SMILES): CCNC(=O)Nc1ccc(-c2cccc(C(=O)O)c2)cn1
InChIKey: KKBKOTSSUJZSAO-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 285.3, ALogP 2.59, HBA 3, HBD 3, PSA 91.32, QED 0.8
Compound (SMILES): CCNC(=O)Nc1ccc(-c2ccc(C(=O)O)cc2)cn1
InChIKey: YEKQJMWWLRXAAB-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 285.3, ALogP 2.59, HBA 3, HBD 3, PSA 91.32, QED 0.8
Compound (SMILES): CCNC(=O)Nc1ccc(-c2cncc(C(=O)O)c2)cn1
InChIKey: COHPPYYIBHNRJA-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 286.29, ALogP 1.98, HBA 4, HBD 3, PSA 104.21, QED 0.8
Compound (SMILES): CCNC(=O)Nc1ccc(-c2ncc(C(=O)O)s2)cn1
InChIKey: XHAPLTBTYBDEGO-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 292.32, ALogP 2.04, HBA 5, HBD 3, PSA 104.21, QED 0.8
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3cccc(C(=O)O)c3s2)cn1
InChIKey: XVQKFKSDOFVJRF-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 342.38, ALogP 3.2, HBA 5, HBD 3, PSA 104.21, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ccc(-c2ncc(C(N)=O)s2)cn1
InChIKey: JCOACYXHDWNVID-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 291.34, ALogP 1.45, HBA 5, HBD 3, PSA 110, QED 0.79
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3cccc(C(N)=O)c3s2)cn1
InChIKey: HRMROSXWRLSVKN-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 341.4, ALogP 2.6, HBA 5, HBD 3, PSA 110, QED 0.68
Compound (SMILES): CCNC(=O)Nc1cc(Cl)c(-c2cncc(C(=O)O)c2)cn1
InChIKey: OHZKXKVIHHZGBX-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 320.74, ALogP 2.64, HBA 4, HBD 3, PSA 104.21, QED 0.8
Compound (SMILES): CCNC(=O)Nc1cc(Br)c(-c2cncc(C(=O)O)c2)cn1
InChIKey: RZRBUMJCRYAUJG-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 365.19, ALogP 2.75, HBA 4, HBD 3, PSA 104.21, QED 0.77
Compound (SMILES): CCNC(=O)Nc1cc(-c2ccncc2)c(-c2cncc(C(=O)O)c2)cn1
InChIKey: QXQNDCVMXTYDQF-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 363.38, ALogP 3.05, HBA 5, HBD 3, PSA 117.1, QED 0.64
Compound (SMILES): CCNC(=O)Nc1cc(-c2cccnc2)c(-c2cncc(C(=O)O)c2)cn1
InChIKey: NPRNVMAREMYRDW-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 363.38, ALogP 3.05, HBA 5, HBD 3, PSA 117.1, QED 0.64
Compound (SMILES): CCNC(=O)Nc1cc(-c2ccccc2)c(-c2cncc(C(=O)O)c2)cn1
InChIKey: HGBUEIWFNDRSBG-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 362.39, ALogP 3.65, HBA 4, HBD 3, PSA 104.21, QED 0.64
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(C)(C)C)cs2)c(-c2cncc(C(=O)O)c2)cn1
InChIKey: OMJBZCVTMXZQCE-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 425.51, ALogP 4.4, HBA 6, HBD 3, PSA 117.1, QED 0.56
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)O)c2)cn1
InChIKey: GLNFAHNABSNEAM-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 437.4, ALogP 4.13, HBA 6, HBD 3, PSA 117.1, QED 0.55
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(N)=O)c2)cn1
InChIKey: YDRGYAKNMSAVKT-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 436.42, ALogP 3.53, HBA 6, HBD 3, PSA 122.89, QED 0.56
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ncc(C(=O)O)s2)cn1
InChIKey: WFCZIFRCTPBZSY-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 443.43, ALogP 4.19, HBA 7, HBD 3, PSA 117.1, QED 0.54
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2nc3cccc(C(=O)O)c3s2)cn1
InChIKey: BREJFTBEJPKUOJ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 493.49, ALogP 5.34, HBA 7, HBD 3, PSA 117.1, QED 0.35
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3n[nH]c(=O)o3)c2)cn1
InChIKey: VIHKUWHFUWMXKJ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 477.43, ALogP 3.77, HBA 8, HBD 3, PSA 138.69, QED 0.4
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3nnc(C)o3)c2)cn1
InChIKey: IZOMSFFKIHWKAN-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 475.46, ALogP 4.79, HBA 8, HBD 2, PSA 118.72, QED 0.43
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3nc(C)no3)c2)cn1
InChIKey: NXJISBUWBKCTQL-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 475.46, ALogP 4.79, HBA 8, HBD 2, PSA 118.72, QED 0.43
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3c(C)noc3C)c2)cn1
InChIKey: NPJHPUGORDSOLO-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 488.5, ALogP 5.7, HBA 7, HBD 2, PSA 105.83, QED 0.37
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C#N)c2)cn1
InChIKey: SWKKTSRCBYSIKX-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 418.4, ALogP 4.3, HBA 6, HBD 2, PSA 103.59, QED 0.66
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3nnn[nH]3)c2)cn1
InChIKey: OHBFKEKMWOMRIF-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 461.43, ALogP 3.61, HBA 8, HBD 3, PSA 134.26, QED 0.41
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(/C(N)=N/O)c2)cn1
InChIKey: ROHZYGLGEHMUSP-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 451.43, ALogP 3.52, HBA 7, HBD 4, PSA 138.41, QED 0.2
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3noc(=O)[nH]3)c2)cn1
InChIKey: XPCXMHBTJYVROB-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 477.43, ALogP 3.77, HBA 8, HBD 3, PSA 138.69, QED 0.4
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(CCCCN2CCC3(CC2)OCc2ccccc23)c2ccccc21
InChIKey: AFWOHLSEKLBPFK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 opioid receptor (unknown origin)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 500.66, ALogP 5.72, HBA 5, HBD 0, PSA 51.54, QED 0.3
Compound (SMILES): Fc1ccccc1N1CCN(CCCn2ccc3ccccc32)CC1
InChIKey: OCUNZTRMTHXIHS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 opioid receptor (unknown origin)
Measurement: Ki = 1492 nM (pChEMBL 5.829999923706055)
Descriptors: MW 337.44, ALogP 3.99, HBA 3, HBD 0, PSA 11.41, QED 0.7
Compound (SMILES): CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CNCCN2CCOCC2)cc1
InChIKey: DBQMQBFEXOYJOS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 508.62, ALogP 2.64, HBA 9, HBD 4, PSA 124.77, QED 0.31
Compound (SMILES): CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CNCCN(CC)CC)cc1
InChIKey: GRWUWTJRPDVUNR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 494.64, ALogP 3.65, HBA 8, HBD 4, PSA 115.54, QED 0.28
Compound (SMILES): CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CNCCCN(CC)CC)cc1
InChIKey: OJKALDMOCOACDI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 508.67, ALogP 4.04, HBA 8, HBD 4, PSA 115.54, QED 0.26
Compound (SMILES): CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CNC2CCN(C)CC2)cc1
InChIKey: AYTRRCUXJZHIPQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 492.62, ALogP 3.4, HBA 8, HBD 4, PSA 115.54, QED 0.38
Compound (SMILES): CC(C)c1cc(-n2nnc(C(=O)NCCCl)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
InChIKey: CJFMDQHCWOVQSO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 500, ALogP 3.27, HBA 8, HBD 3, PSA 112.74, QED 0.41
Compound (SMILES): CCCCCCCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: XFJMYFDCGODBGZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 535.69, ALogP 5, HBA 8, HBD 3, PSA 112.74, QED 0.28
Compound (SMILES): CC(C)c1cc(-n2nnc(C(=O)NC3CCCC3)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
InChIKey: NCZKFFVXUCMMPH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 505.62, ALogP 3.97, HBA 8, HBD 3, PSA 112.74, QED 0.45
Compound (SMILES): CC(C)c1cc(-n2nnc(C(=O)NC3CCCCC3)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
InChIKey: DKKADLLUEKFSFF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 519.65, ALogP 4.36, HBA 8, HBD 3, PSA 112.74, QED 0.43
Compound (SMILES): CC(C)c1cc(-n2nnc(C(=O)N3CCOCC3)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
InChIKey: GSUOVFJJGRKABZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 507.59, ALogP 2.77, HBA 9, HBD 2, PSA 113.18, QED 0.52
Compound (SMILES): CC(C)c1cc(-n2nnc(C(=O)N[C@H](C(=O)O)C(C)C)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
InChIKey: XHSBXSLFXCGQQD-DEOSSOPVSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 537.62, ALogP 3.14, HBA 9, HBD 4, PSA 150.04, QED 0.32
Compound (SMILES): CC(C)c1cc(-n2nnc(C(=O)NCCCCCCC(=O)NO)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
InChIKey: IBHAGSBJXPUIFA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 580.69, ALogP 3.49, HBA 10, HBD 5, PSA 162.07, QED 0.12
Compound (SMILES): CCNC(=O)c1nnn(-c2cc(C(C)C)c(OC(C)=O)cc2OC(C)=O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: HMMYGAXNBUZCKY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FITC from full-length recombinant human Hsp90-alpha after 4 hrs by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 549.63, ALogP 3.49, HBA 10, HBD 1, PSA 124.88, QED 0.32
Compound (SMILES): C[C@@H](S)[C@@H](Cc1ccc(N)nc1)C(=O)O
InChIKey: GYIYAOUGKJSCCG-HTRCEHHLSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAF1a using hippuryl-L-arginine/hippuryl-L-lysine as substrate by liquid chromatographic analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 226.3, ALogP 1.23, HBA 4, HBD 3, PSA 76.21, QED 0.67
Compound (SMILES): CCCn1cnc(CC(NCCN)C(=O)O)c1
InChIKey: UVTMXVBQOPVNHA-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAF1a using hippuryl-L-arginine/hippuryl-L-lysine as substrate by liquid chromatographic analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 240.31, ALogP -0.16, HBA 5, HBD 3, PSA 93.17, QED 0.59
Compound (SMILES): CCCn1cnc2c1CC[C@@](CCCN)(C(=O)O)C2
InChIKey: DPDWQELEXVLQSO-CQSZACIVSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAF1a using hippuryl-L-arginine/hippuryl-L-lysine as substrate by liquid chromatographic analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 265.36, ALogP 1.59, HBA 4, HBD 2, PSA 81.14, QED 0.82
Compound (SMILES): CC(C)CCn1cnc2c1CC[C@@](CCCN)(C(=O)O)C2.Cl
InChIKey: ZKDOGGVTIBLFAB-PKLMIRHRSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of TAF1a in human plasma assessed as clot lysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 293.41, ALogP 2.23, HBA 4, HBD 2, PSA 81.14, QED 0.81
Compound (SMILES): NCCC[C@@]1(C(=O)O)CCc2c(ncn2C2CCCCC2)C1
InChIKey: HYXCCZTWQBSAJR-QGZVFWFLSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of TAF1a in human plasma assessed as clot lysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 305.42, ALogP 2.69, HBA 4, HBD 2, PSA 81.14, QED 0.88
Compound (SMILES): NCCC[C@@]1(C(=O)O)CCc2c(ncn2Cc2cccc(-c3ccccc3)c2)C1
InChIKey: XFDUWSDSIRIRFB-XMMPIXPASA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of TAF1a in human plasma assessed as clot lysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.5, ALogP 3.9, HBA 4, HBD 2, PSA 81.14, QED 0.64
Compound (SMILES): NCCCC1(C(=O)O)CCc2c(ncn2CCC2CCC(C3CCCCC3)CC2)C1
InChIKey: KUVAYHVUNQWSPM-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of TAF1a in human plasma assessed as clot lysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.62, ALogP 4.96, HBA 4, HBD 2, PSA 81.14, QED 0.63
Compound (SMILES): NCCCC1(C(=O)O)CCc2c(ncn2-c2ccccc2)C1
InChIKey: GBGNYJCWTUIJPT-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of TAF1a in human plasma assessed as clot lysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 299.37, ALogP 2.17, HBA 4, HBD 2, PSA 81.14, QED 0.89
Compound (SMILES): CCc1cnc2n1CCC(CCCN)(C(=O)O)C2
InChIKey: LZWVQAPNCQXHEO-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of TAF1a in human plasma assessed as clot lysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.33, ALogP 1.2, HBA 4, HBD 2, PSA 81.14, QED 0.82
Compound (SMILES): NCCC[C@@]1(C(=O)O)CCn2c(-c3ccccc3)cnc2C1
InChIKey: QUVXXNLGVUXFKY-QGZVFWFLSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of TAF1a in human plasma assessed as clot lysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 299.37, ALogP 2.31, HBA 4, HBD 2, PSA 81.14, QED 0.89
Compound (SMILES): Cl.NCCC[C@@]1(C(=O)O)CCn2c(-c3cccc(-c4ccc(Cl)cc4Cl)c3)cnc2C1
InChIKey: IOOZRTSDGXVNMZ-GNAFDRTKSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of TAF1a in human plasma assessed as clot lysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 444.36, ALogP 5.28, HBA 4, HBD 2, PSA 81.14, QED 0.54
Compound (SMILES): Cc1cccnc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: NUKLCFPZRXALBO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose by spectrophotometry
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 465.56, ALogP 4.96, HBA 7, HBD 1, PSA 98.25, QED 0.43
Compound (SMILES): Cc1cccnc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2ncc(F)s2)c1
InChIKey: YKAPCJRKYCEQAQ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose by spectrophotometry
Measurement: EC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 483.55, ALogP 5.1, HBA 7, HBD 1, PSA 98.25, QED 0.41
Compound (SMILES): Cc1cccnc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc(CC(=O)NC3CC3)cs2)c1
InChIKey: KUENHNVZSJNAHR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose by spectrophotometry
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 562.67, ALogP 4.78, HBA 8, HBD 2, PSA 127.35, QED 0.3
Compound (SMILES): CCNC(=O)Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1
InChIKey: KMEHSPQCYHMNSS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose by spectrophotometry
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 550.66, ALogP 4.64, HBA 8, HBD 2, PSA 127.35, QED 0.31
Compound (SMILES): CCN(CC)Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1
InChIKey: NGRNQNNPDRJOOT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose by spectrophotometry
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 550.71, ALogP 5.8, HBA 8, HBD 1, PSA 101.49, QED 0.27
Compound (SMILES): Cc1cccnc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc(CN3CCOCC3)cs2)c1
InChIKey: UUCGNUHYQJOYNN-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose by spectrophotometry
Measurement: EC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 564.69, ALogP 4.79, HBA 9, HBD 1, PSA 110.72, QED 0.33
Compound (SMILES): Cc1cccnc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc(CN3CCN(C)CC3)cs2)c1
InChIKey: QNNFXXIUYCESNQ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose by spectrophotometry
Measurement: EC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 577.73, ALogP 4.71, HBA 9, HBD 1, PSA 104.73, QED 0.32
Compound (SMILES): COCCN(CCOC)Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1
InChIKey: ZZZTVFIRYKAQHZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose by spectrophotometry
Measurement: EC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 610.76, ALogP 5.06, HBA 10, HBD 1, PSA 119.95, QED 0.21
Compound (SMILES): COCCN(C)Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1
InChIKey: VOJUARBVNLARHP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose by spectrophotometry
Measurement: EC50 = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 566.71, ALogP 5.04, HBA 9, HBD 1, PSA 110.72, QED 0.27
Compound (SMILES): Cc1cccnc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc(CN3CCNCC3)cs2)c1
InChIKey: RIQJTILBCZPEJY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose by spectrophotometry
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 563.71, ALogP 4.37, HBA 9, HBD 2, PSA 113.52, QED 0.33
Compound (SMILES): COCC(C)NCc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1
InChIKey: GXPZFRYBPOFRID-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose by spectrophotometry
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 566.71, ALogP 5.09, HBA 9, HBD 2, PSA 119.51, QED 0.26
Compound (SMILES): COC(CNCc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1)OC
InChIKey: QEHMFFGQNSDFFI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose by spectrophotometry
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 582.7, ALogP 4.67, HBA 10, HBD 2, PSA 128.74, QED 0.23
Compound (SMILES): Cc1cccnc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc(CNC(C)C)cs2)c1
InChIKey: QSZQGDHXEWWXQQ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose by spectrophotometry
Measurement: EC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 536.68, ALogP 5.46, HBA 8, HBD 2, PSA 110.28, QED 0.29
Compound (SMILES): C#CCNCc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1
InChIKey: AMDDBPFZRBYGQL-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose by spectrophotometry
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 532.65, ALogP 4.68, HBA 8, HBD 2, PSA 110.28, QED 0.24
Compound (SMILES): CCCNCc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1
InChIKey: UUMYQNVYGOHEEZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose by spectrophotometry
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 536.68, ALogP 5.46, HBA 8, HBD 2, PSA 110.28, QED 0.26
Compound (SMILES): Cc1cccnc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: BLJWZLWQWDOSMG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose by spectrophotometry
Measurement: EC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 462.53, ALogP 4.24, HBA 7, HBD 1, PSA 103.18, QED 0.46
Compound (SMILES): CCOCn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1
InChIKey: ZBOYANPQJVBHOG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose by spectrophotometry
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 506.58, ALogP 4.7, HBA 8, HBD 1, PSA 112.41, QED 0.35
Compound (SMILES): CCN(CC)CCn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1
InChIKey: ORUZOFOOTOBCLZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose by spectrophotometry
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 547.68, ALogP 5.04, HBA 8, HBD 1, PSA 106.42, QED 0.28
Compound (SMILES): Cc1cccnc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2ccn(CCN3CCOCC3)n2)c1
InChIKey: WNGYACZPFZNWQL-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose by spectrophotometry
Measurement: EC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 561.66, ALogP 4.03, HBA 9, HBD 1, PSA 115.65, QED 0.33
Compound (SMILES): COCCOCn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1
InChIKey: YREXUDMRKQYWKW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose by spectrophotometry
Measurement: EC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 536.61, ALogP 4.32, HBA 9, HBD 1, PSA 121.64, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(N(/C=C/C(=O)C(F)(F)F)Cc2ccccc2)cc1
InChIKey: KIQVKBWTXHPBQD-ZHACJKMWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic human carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 384.38, ALogP 2.99, HBA 4, HBD 1, PSA 80.47, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(N(/C=C/C(=O)C(F)(F)F)Cc2ccc(Cl)cc2)cc1
InChIKey: FHZADBSEPBDCSW-MDZDMXLPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic human carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 418.82, ALogP 3.64, HBA 4, HBD 1, PSA 80.47, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(N(/C=C/C(=O)C(F)(F)F)CC(=O)c2ccccc2)cc1
InChIKey: YJHOSQMMOWDDGP-ZHACJKMWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic human carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 412.39, ALogP 2.67, HBA 5, HBD 1, PSA 97.54, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(N(/C=C/C(=O)C(F)(F)F)CC(=O)c2ccc(Cl)cc2)cc1
InChIKey: NCOJMQGWXHLZPI-MDZDMXLPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic human carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 446.83, ALogP 3.32, HBA 5, HBD 1, PSA 97.54, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(N(/C=C/C(=O)C(F)(F)F)CC(=O)c2ccc(F)cc2)cc1
InChIKey: AOTXFCOLABDNJL-MDZDMXLPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic human carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 430.38, ALogP 2.81, HBA 5, HBD 1, PSA 97.54, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)CN(/C=C/C(=O)C(F)(F)F)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: AICUSWVANNEYIZ-ZHACJKMWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic human carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 426.42, ALogP 2.98, HBA 5, HBD 1, PSA 97.54, QED 0.54
Compound (SMILES): CCOC(=O)NC(=S)N(CC(=O)c1ccccc1)c1ccc(S(N)(=O)=O)cc1
InChIKey: UPZJMKFULIQEIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic human carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.5, ALogP 2.05, HBA 6, HBD 2, PSA 118.8, QED 0.54
Compound (SMILES): CCOC(=O)NC(=S)N(CC(=O)c1ccc(Cl)cc1)c1ccc(S(N)(=O)=O)cc1
InChIKey: RZSDFRUJNZFUDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic human carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 455.95, ALogP 2.71, HBA 6, HBD 2, PSA 118.8, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)[nH]c2=O)cc1
InChIKey: IODUDLIOKUDVMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic human carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 315.35, ALogP 1.48, HBA 4, HBD 2, PSA 97.95, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(F)cc3)[nH]c2=O)cc1
InChIKey: VIEPAHIEBHSWJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic human carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 333.34, ALogP 1.62, HBA 4, HBD 2, PSA 97.95, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)[nH]c2=S)cc1
InChIKey: LMMMQTVLAUJAPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic human carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 331.42, ALogP 2.85, HBA 4, HBD 2, PSA 80.88, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(F)cc3)[nH]c2=S)cc1
InChIKey: JAFLNIZMXAIPEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic human carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 349.41, ALogP 2.99, HBA 4, HBD 2, PSA 80.88, QED 0.71
Compound (SMILES): COc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)c(=S)[nH]2)cc1
InChIKey: JBYFJUSRZLGWCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic human carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 361.45, ALogP 2.86, HBA 5, HBD 2, PSA 90.11, QED 0.7
Compound (SMILES): O=C(CNC(=O)c1ccccc1)Nc1nc2ccccc2s1
InChIKey: XADJPGOQPUOTJY-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 311.37, ALogP 2.66, HBA 4, HBD 2, PSA 71.09, QED 0.78
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CNC(=O)c2ccccc2)nc1C
InChIKey: NFPLOEQRSAJLHZ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 347.4, ALogP 2, HBA 6, HBD 2, PSA 97.39, QED 0.78
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CNC(=O)c2ccc(N3CCOCC3)cc2)nc1C
InChIKey: BPCZASDFVPXCGM-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 432.5, ALogP 1.83, HBA 8, HBD 2, PSA 109.86, QED 0.64
Compound (SMILES): O=C(COCc1ccccc1)Nc1nc2ccccc2s1
InChIKey: BDWLRRZBUDYAMB-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 298.37, ALogP 3.45, HBA 4, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CNC(=O)CC(c2ccccc2)c2ccccc2)nc1C
InChIKey: GQERFPVUCBAZTD-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 451.55, ALogP 3.91, HBA 6, HBD 2, PSA 97.39, QED 0.48
Compound (SMILES): O=C(Cc1ccccc1)NCC(=O)Nc1nc2ccccc2s1
InChIKey: KIOKHQJBLPSJBV-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.39, ALogP 2.59, HBA 4, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1nc2ccccc2s1
InChIKey: BMKZSCWTKMUFTI-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 302.79, ALogP 4.13, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CNC(=O)Cc2ccccc2)nc1C
InChIKey: VJCIDGRIEIWMQV-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 10110 nM (pChEMBL 5)
Descriptors: MW 361.42, ALogP 1.93, HBA 6, HBD 2, PSA 97.39, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)Cc3cccs3)sc2c1
InChIKey: QMMLTHKTPGAOFU-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 352.46, ALogP 2.94, HBA 6, HBD 1, PSA 76.13, QED 0.78
Compound (SMILES): O=C(CNC(=O)C(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1
InChIKey: MXGTVPZOWQAFSI-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 401.49, ALogP 4.18, HBA 4, HBD 2, PSA 71.09, QED 0.51
Compound (SMILES): CCOC(=O)c1sc(NC(=O)COCc2ccccc2)nc1C
InChIKey: KLCZOTAXRJMXBO-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 334.4, ALogP 2.78, HBA 6, HBD 1, PSA 77.52, QED 0.79
Compound (SMILES): CC(=O)c1sc(NC(=O)Cc2cccc(Cl)c2)nc1C
InChIKey: PVIGHKTVSXASBO-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 308.79, ALogP 3.49, HBA 4, HBD 1, PSA 59.06, QED 0.88
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1nc2ccccc2o1
InChIKey: WTYHHLUYXYYOKH-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 286.72, ALogP 3.66, HBA 3, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C(c1ccccc1)c1ccccc1
InChIKey: PJRVHIKCKKZKKS-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 344.44, ALogP 5.07, HBA 3, HBD 1, PSA 41.99, QED 0.56