lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NCc2[nH]c3c(ccc4cnc(/C=C/c5ccccc5)cc43)c21
InChIKey: VQQDOYPJOLNJQP-SOFGYWHQSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 325.37, ALogP 4.13, HBA 2, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): O=C1NCc2[nH]c3c(ccc4cnc(/C=C/c5ccc(CN6CCOCC6)cc5)cc43)c21
InChIKey: ISLMQWLFRPLLLI-FNORWQNLSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 424.5, ALogP 3.96, HBA 4, HBD 2, PSA 70.25, QED 0.52
Compound (SMILES): O=C1NCc2[nH]c3c(ccc4cnc(/C=C/c5cccc(CCN6CCOCC6)c5)cc43)c21
InChIKey: RGWMWOOWHJUGFL-GQCTYLIASA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 438.53, ALogP 4, HBA 4, HBD 2, PSA 70.25, QED 0.49
Compound (SMILES): O=C1NCc2[nH]c3c(ccc4cnc(Nc5cccc(F)c5)cc43)c21
InChIKey: WKRRYRSXQAPECL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 332.34, ALogP 3.84, HBA 3, HBD 3, PSA 69.81, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3c(ccc4c5c([nH]c43)CNC5=O)cn2)cc1
InChIKey: OXLLUQHZXBFXCC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 329.36, ALogP 3.64, HBA 3, HBD 2, PSA 67.01, QED 0.59
Compound (SMILES): O=C1NCc2[nH]c3c(ccc4cnc(-c5ccccc5F)cc43)c21
InChIKey: ZQUFPLLWPVGSOW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 317.32, ALogP 3.77, HBA 2, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): O=C1NCc2[nH]c3c(ccc4cnc(-c5ccccc5C(F)(F)F)cc43)c21
InChIKey: YJWADVDRDFBIPF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 367.33, ALogP 4.65, HBA 2, HBD 2, PSA 57.78, QED 0.51
Compound (SMILES): O=C1NCc2[nH]c3c(ccc4cnc(-c5cccc(OCCN6CCOCC6)c5)cc43)c21
InChIKey: TUZYUHMHEXTLNB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 428.49, ALogP 3.34, HBA 5, HBD 2, PSA 79.48, QED 0.51
Compound (SMILES): O=C1NCc2[nH]c3c(ccc4cnc(-c5cncc(OCCN6CCOCC6)c5)cc43)c21
InChIKey: BEYORXSIIKUPCA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 429.48, ALogP 2.73, HBA 6, HBD 2, PSA 92.37, QED 0.51
Compound (SMILES): COCCOc1cncc(-c2cc3c(ccc4c5c([nH]c43)CNC5=O)cn2)c1
InChIKey: ZRAANXMCPIIUKV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 374.4, ALogP 3.05, HBA 5, HBD 2, PSA 89.13, QED 0.52
Compound (SMILES): CN1Cc2[nH]c3c(ccc4cnc(/C=C/c5ccccc5)cc43)c2C1=O
InChIKey: KKQFRKTVRWJWFP-VQHVLOKHSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay
Measurement: IC50 = 1189 nM (pChEMBL 5.920000076293945)
Descriptors: MW 339.4, ALogP 4.47, HBA 2, HBD 1, PSA 48.99, QED 0.59
Compound (SMILES): O=C1NCCc2[nH]c3c(ccc4cnc(/C=C/c5ccc(CN6CCOCC6)cc5)cc43)c21
InChIKey: CZJALLIMKKSCNX-FNORWQNLSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 438.53, ALogP 4, HBA 4, HBD 2, PSA 70.25, QED 0.51
Compound (SMILES): O=C1NCCc2[nH]c3c(ccc4cnc(/C=C/c5cccc(CCN6CCOCC6)c5)cc43)c21
InChIKey: UQQRUYAIZCVJMP-GQCTYLIASA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 452.56, ALogP 4.05, HBA 4, HBD 2, PSA 70.25, QED 0.48
Compound (SMILES): COc1ccc(-c2cc3c(ccc4c5c([nH]c43)CCNC5=O)cn2)cc1F
InChIKey: HPRZHOXXSQXEIJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 361.38, ALogP 3.82, HBA 3, HBD 2, PSA 67.01, QED 0.57
Compound (SMILES): O=C1NCCc2[nH]c3c(ccc4cnc(-c5cccc(OCCN6CCOCC6)c5)cc43)c21
InChIKey: FRZMEKOENCSLON-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 442.52, ALogP 3.38, HBA 5, HBD 2, PSA 79.48, QED 0.5
Compound (SMILES): O=C1NCCc2[nH]c3c(ccc4cnc(-c5cncc(OCCN6CCOCC6)c5)cc43)c21
InChIKey: RDCWVMUIPUMVKS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.51, ALogP 2.78, HBA 6, HBD 2, PSA 92.37, QED 0.49
Compound (SMILES): COc1ccc(-c2cc3c(ccc4c5c([nH]c43)CCC5=O)cn2)cc1F
InChIKey: MBAFFKJSYQWZHU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 346.36, ALogP 4.66, HBA 3, HBD 1, PSA 54.98, QED 0.57
Compound (SMILES): O=C1NCCCc2[nH]c3c(ccc4cnc(/C=C/c5ccccc5)cc43)c21
InChIKey: VVVVSXKJECZPRY-CSKARUKUSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 353.43, ALogP 4.56, HBA 2, HBD 2, PSA 57.78, QED 0.55
Compound (SMILES): O=C1NCCCc2[nH]c3c(ccc4cnc(/C=C/c5ccc(CN6CCOCC6)cc5)cc43)c21
InChIKey: VSHQPGVRRHIKDU-VQHVLOKHSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 452.56, ALogP 4.39, HBA 4, HBD 2, PSA 70.25, QED 0.48
Compound (SMILES): O=C1NCCCc2[nH]c3c(ccc4cnc(/C=C/c5cccc(CCN6CCOCC6)c5)cc43)c21
InChIKey: USORQDCKXRFILP-SOFGYWHQSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2 using hsp27 peptide biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 466.59, ALogP 4.44, HBA 4, HBD 2, PSA 70.25, QED 0.46
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(Cc2cccnc2)CC1
InChIKey: JATUSZYMCBLDQS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 551.54, ALogP 4.09, HBA 8, HBD 2, PSA 118.06, QED 0.32
Compound (SMILES): CCOCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: OTKHAYOLIGHFRB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 532.54, ALogP 3.53, HBA 8, HBD 2, PSA 114.4, QED 0.27
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(CCO)CC1
InChIKey: OMFMQXSBXJDRCB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 504.48, ALogP 2.48, HBA 8, HBD 3, PSA 125.4, QED 0.37
Compound (SMILES): CC(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: QDGVTWBFTFHWOG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 502.47, ALogP 3.04, HBA 7, HBD 2, PSA 122.24, QED 0.46
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: WVUXCTUJEGJKKV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 498.48, ALogP 3.12, HBA 7, HBD 2, PSA 105.17, QED 0.34
Compound (SMILES): CN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: QURZZKPWFKUXBF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 474.46, ALogP 3.12, HBA 7, HBD 2, PSA 105.17, QED 0.49
Compound (SMILES): CC(C)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: HYIVZTPHVNIXFU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 502.51, ALogP 3.9, HBA 7, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2OCc2ccccc2)S1
InChIKey: FYTYCNJXFACJEO-XKZIYDEJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli assessed as p-nitrophenol release from pNPP substrate preincubated for 10 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.49, ALogP 5.17, HBA 5, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2OCc2ccc(C(F)(F)F)cc2)S1
InChIKey: AWAZCQMIVAGXDM-JJFYIABZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli assessed as p-nitrophenol release from pNPP substrate preincubated for 10 mins
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 553.48, ALogP 7.21, HBA 5, HBD 1, PSA 64.63, QED 0.25
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2OCc2ccc(F)cc2)S1
InChIKey: TZJXGAUZPKGKBD-JJFYIABZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli assessed as p-nitrophenol release from pNPP substrate preincubated for 10 mins
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 453.47, ALogP 5.45, HBA 5, HBD 1, PSA 64.63, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\SC(=O)NC3=O)c(OS(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIKey: ADTVDTSQOPGQKB-XKZIYDEJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli assessed as p-nitrophenol release from pNPP substrate preincubated for 10 mins
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 545.62, ALogP 4.16, HBA 9, HBD 1, PSA 132.91, QED 0.34
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2OCc2ccc(C(F)(F)F)cc2)S1
InChIKey: IUICSNAFWJRDHS-UUYOSTAYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli assessed as p-nitrophenol release from pNPP substrate preincubated for 10 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 485.48, ALogP 6.19, HBA 5, HBD 1, PSA 64.63, QED 0.4
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2OCc2ccc(F)cc2)S1
InChIKey: YPPZQANRGKMBPW-UUYOSTAYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli assessed as p-nitrophenol release from pNPP substrate preincubated for 10 mins
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 435.48, ALogP 5.31, HBA 5, HBD 1, PSA 64.63, QED 0.51
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2OCc2ccccc2)S1
InChIKey: LVPAAEJZWBWWJL-UUYOSTAYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli assessed as p-nitrophenol release from pNPP substrate preincubated for 10 mins
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 435.48, ALogP 5.31, HBA 5, HBD 1, PSA 64.63, QED 0.51
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2OCc2ccc(C(F)(F)F)cc2)S1
InChIKey: OJBNWTCOYAAOKT-JJFYIABZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli assessed as p-nitrophenol release from pNPP substrate preincubated for 10 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 503.47, ALogP 6.33, HBA 5, HBD 1, PSA 64.63, QED 0.3
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)cc2OCc2ccc(C(F)(F)F)cc2)S1
InChIKey: KYXBMBPNISUIKC-MBTHVWNTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli assessed as p-nitrophenol release from pNPP substrate preincubated for 10 mins
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 672.6, ALogP 8.46, HBA 6, HBD 2, PSA 93.73, QED 0.14
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2OCc2ccc(C(F)(F)F)cc2)S1
InChIKey: LKRHXXBUVKOLIY-YSMPRRRNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli assessed as p-nitrophenol release from pNPP substrate preincubated for 10 mins
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 634.65, ALogP 5.21, HBA 8, HBD 1, PSA 111.24, QED 0.32
Compound (SMILES): O=C1NC(=O)/C(=C/c2cc(Br)c(OCc3ccc(C(F)(F)F)cc3)cc2OCc2ccc(C(F)(F)F)cc2)S1
InChIKey: SHTXSDSHRITASC-YVNNLAQVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli assessed as p-nitrophenol release from pNPP substrate preincubated for 10 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 632.38, ALogP 7.97, HBA 5, HBD 1, PSA 64.63, QED 0.21
Compound (SMILES): CCOc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C4CC4)CC3)cc2)cc1
InChIKey: ASZIRMQBBYBMMU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 460.55, ALogP 3.15, HBA 7, HBD 2, PSA 105.17, QED 0.46
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(C(C)C)cc3)cc2)CC1
InChIKey: SIEIWCDBNIGNIG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 456.56, ALogP 3.35, HBA 6, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(C(C)C)cc3)cc2)CC1
InChIKey: YPRABBTWBDZWGP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 476.6, ALogP 3.36, HBA 7, HBD 2, PSA 105.17, QED 0.42
Compound (SMILES): CC(C)c1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C(C)C)CC3)cc2)cc1
InChIKey: SXSIQUOYBXOPSS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 460.6, ALogP 4.12, HBA 6, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(C)C)cc3)cc2)CC1
InChIKey: PFIVDCYVKKFLEU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 492.59, ALogP 3.03, HBA 8, HBD 2, PSA 114.4, QED 0.38
Compound (SMILES): CC(C)Oc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C4CC4)CC3)cc2)cc1
InChIKey: SFEPJGMZSMIONR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 474.58, ALogP 3.54, HBA 7, HBD 2, PSA 105.17, QED 0.45
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(S(C)(=O)=O)cc3)cc2)CC1
InChIKey: JNCKLKQBIMZPBF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 3486 nM (pChEMBL 5.460000038146973)
Descriptors: MW 492.58, ALogP 1.63, HBA 8, HBD 2, PSA 130.08, QED 0.34
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CCNCC1
InChIKey: SYYRIPAKWJBIOW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 420.44, ALogP 1.61, HBA 8, HBD 3, PSA 123.19, QED 0.49
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CC1
InChIKey: LMIHEFSBOIGKDH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 458.49, ALogP 1.95, HBA 8, HBD 2, PSA 114.4, QED 0.38
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CC1
InChIKey: BDONYXHHXNTUSW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 478.52, ALogP 1.97, HBA 9, HBD 2, PSA 123.63, QED 0.43
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CCN(C2CC2)CC1
InChIKey: ZHIRJJYNGRGHQQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 460.51, ALogP 2.48, HBA 8, HBD 2, PSA 114.4, QED 0.5
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCCO4)cc2)CCN(C2CC2)CC1
InChIKey: XFBRPTYLOIFAQR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 474.54, ALogP 2.53, HBA 8, HBD 2, PSA 114.4, QED 0.48
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIKey: AOPZFYOXZYZEAC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 484.5, ALogP 3.77, HBA 6, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCNCC1
InChIKey: DZCGIZPIPKWUIX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 444.43, ALogP 2.9, HBA 6, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCN(CCN2CCOCC2)CC1
InChIKey: VMWGPLRCSWOQJR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 557.59, ALogP 2.94, HBA 8, HBD 2, PSA 108.41, QED 0.38
Compound (SMILES): CC(C)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: LTCNKRUYOJZZJO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 486.51, ALogP 4.02, HBA 6, HBD 2, PSA 95.94, QED 0.47
Compound (SMILES): CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: JKRVXAWKSWVVCV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 100.5 nM (pChEMBL 7)
Descriptors: MW 472.49, ALogP 3.63, HBA 6, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(SC(F)(F)F)cc3)cc2)CC1
InChIKey: ORSWNUGKUNQTLF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 534.58, ALogP 3.85, HBA 8, HBD 2, PSA 105.17, QED 0.28
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCNCC1
InChIKey: LCYYUMHWMVOGPC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 460.43, ALogP 2.78, HBA 7, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIKey: NBRBWZJMBITNBC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 500.5, ALogP 3.65, HBA 7, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(Cc2ccccn2)CC1
InChIKey: IXVDOEAUVAJHER-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 551.54, ALogP 4.09, HBA 8, HBD 2, PSA 118.06, QED 0.32
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3ccccn3)cc2OCc2ccc(C(F)(F)F)cc2)S1
InChIKey: STHOBMMJHAVKCL-NHDPSOOVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli assessed as p-nitrophenol release from pNPP substrate preincubated for 10 mins
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 486.47, ALogP 5.58, HBA 6, HBD 1, PSA 77.52, QED 0.44
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3cccnc3)cc2OCc2ccc(C(F)(F)F)cc2)S1
InChIKey: DKGFKHQCMVIBPX-FBHDLOMBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli assessed as p-nitrophenol release from pNPP substrate preincubated for 10 mins
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 486.47, ALogP 5.58, HBA 6, HBD 1, PSA 77.52, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\SC(=O)NC3=O)c(OCc3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: BZQLSMWQDCMLQP-UUYOSTAYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli assessed as p-nitrophenol release from pNPP substrate preincubated for 10 mins
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 549.55, ALogP 5.68, HBA 7, HBD 1, PSA 98.77, QED 0.3
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccc(Br)cc3)cc2OCc2ccc(C(F)(F)F)cc2)S1
InChIKey: GHQGCEJEUIACAP-NHDPSOOVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli assessed as p-nitrophenol release from pNPP substrate preincubated for 10 mins
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 614.42, ALogP 6.14, HBA 7, HBD 1, PSA 98.77, QED 0.25
Compound (SMILES): CC(=O)Nc1ccc(COc2cc(OS(=O)(=O)c3ccc(C)cc3)ccc2/C=C2\SC(=O)NC2=O)cc1
InChIKey: AMHRMJKARDJAOI-CFRMEGHHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli assessed as p-nitrophenol release from pNPP substrate preincubated for 10 mins
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 538.6, ALogP 4.62, HBA 8, HBD 2, PSA 127.87, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\SC(=O)NC3=O)c(OCc3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)c2)cc1
InChIKey: ZICJPSNPYHRCPE-NTFVMDSBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli assessed as p-nitrophenol release from pNPP substrate preincubated for 10 mins
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 668.67, ALogP 6.94, HBA 8, HBD 2, PSA 127.87, QED 0.15
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccc(Br)cc3)cc2OCc2ccc(S(=O)(=O)N3CCOCC3)cc2)S1
InChIKey: WACWVJQHDRIUFU-MYYYXRDXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli assessed as p-nitrophenol release from pNPP substrate preincubated for 10 mins
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 695.59, ALogP 4.14, HBA 10, HBD 1, PSA 145.38, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(/C=C3\SC(=O)NC3=O)cc2Br)cc1
InChIKey: DOLPIGLTLPYYLX-AFPJDJCSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli assessed as p-nitrophenol release from pNPP substrate preincubated for 10 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 696.44, ALogP 7.47, HBA 7, HBD 1, PSA 98.77, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cc(OCc3ccc(C(F)(F)F)cc3)c(/C=C3\SC(=O)NC3=O)cc2Br)cc1
InChIKey: VZLAPPLGBUXEDV-JJFYIABZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli assessed as p-nitrophenol release from pNPP substrate preincubated for 10 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 628.44, ALogP 6.45, HBA 7, HBD 1, PSA 98.77, QED 0.24
Compound (SMILES): CCn1c(-c2ccc(F)cc2F)nc(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIKey: FBBLFPVYNGTOEN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 421.85, ALogP 4.81, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): Cc1nc(-c2ccc(F)cc2F)n(C)c1CC(=O)NCc1cccc(Cl)c1C
InChIKey: BKTOISVCIKRILI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 403.86, ALogP 4.49, HBA 3, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): CCn1c(-c2ccc(F)cc2F)nc(C)c1CC(=O)NCc1cccc(Cl)c1C
InChIKey: QGGIEEFOSPUOQF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 417.89, ALogP 4.98, HBA 3, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): CCn1c(-c2ccc(F)cc2F)nc(C)c1CC(=O)NCc1c(C)cccc1Cl
InChIKey: CHLAMVUSGFFORY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 417.89, ALogP 4.98, HBA 3, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): Cc1nc(-c2ccc(F)cc2F)n(C)c1CC(=O)NCc1ccc(F)c(F)c1F
InChIKey: MWOODXQJJURYQI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.36, ALogP 3.95, HBA 3, HBD 1, PSA 46.92, QED 0.51
Compound (SMILES): CCn1c(-c2ccc(F)cc2F)nc(C)c1CC(=O)NCc1ccc(F)c(F)c1F
InChIKey: TXLMYBCBSWOLLO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 423.38, ALogP 4.43, HBA 3, HBD 1, PSA 46.92, QED 0.47
Compound (SMILES): Cn1c(CC(=O)NCc2ccc(F)cc2Cl)cnc1-c1ccc(F)cc1F
InChIKey: ZOCGKPIVRNNENX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 393.8, ALogP 4.02, HBA 3, HBD 1, PSA 46.92, QED 0.71
Compound (SMILES): CCn1c(CC(=O)NCc2ccc(F)cc2Cl)cnc1-c1ccc(F)cc1F
InChIKey: GCOZZVCERGFMEM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 407.82, ALogP 4.5, HBA 3, HBD 1, PSA 46.92, QED 0.65
Compound (SMILES): Cc1c(Cl)cccc1CNC(=O)Cc1cnc(-c2ccc(F)cc2F)n1C
InChIKey: WRPHYPFMMUAFAX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 389.83, ALogP 4.19, HBA 3, HBD 1, PSA 46.92, QED 0.71
Compound (SMILES): O=C(NCCN1CCCCC1)P(=O)(O)O
InChIKey: RYOLSHSTDAURSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human Carbonic anhydrase 12-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 236.21, ALogP 0.36, HBA 3, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): O=C(NCCN1CCCC1)P(=O)(O)O
InChIKey: LDJFNCBTVZZEIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human Carbonic anhydrase 12-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 222.18, ALogP -0.03, HBA 3, HBD 3, PSA 89.87, QED 0.58
Compound (SMILES): Cc1ncsc1-c1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)cccc12
InChIKey: JLTREXUJSHZINO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 390.44, ALogP 4.5, HBA 5, HBD 1, PSA 63.57, QED 0.49
Compound (SMILES): Cc1ncsc1-c1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: XVXARZLFMBTLPX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 408.43, ALogP 4.64, HBA 5, HBD 1, PSA 63.57, QED 0.47
Compound (SMILES): O=c1cc(Cn2c(-c3cncs3)nc3ccccc32)c2ccc(F)c(F)c2[nH]1
InChIKey: VOOBOBZATBWARO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 394.41, ALogP 4.33, HBA 5, HBD 1, PSA 63.57, QED 0.5
Compound (SMILES): Cn1cncc1-c1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: UCLBURIPKVSCLH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 391.38, ALogP 3.6, HBA 5, HBD 1, PSA 68.5, QED 0.51
Compound (SMILES): Cc1ccncc1-c1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: QQCKSKXBWXYBNW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 402.4, ALogP 4.57, HBA 4, HBD 1, PSA 63.57, QED 0.48
Compound (SMILES): O=c1cc(Cn2c(-c3ccccn3)nc3ccccc32)c2ccc(F)c(F)c2[nH]1
InChIKey: RGRQCVIGXKDBGP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 388.38, ALogP 4.27, HBA 4, HBD 1, PSA 63.57, QED 0.5
Compound (SMILES): O=c1cc(Cn2c(-c3cccnc3)nc3ccccc32)c2ccc(F)c(F)c2[nH]1
InChIKey: KBIQKIWQFBZCSC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 388.38, ALogP 4.27, HBA 4, HBD 1, PSA 63.57, QED 0.5
Compound (SMILES): O=c1cc(Cn2c(-c3ccncc3)nc3ccccc32)c2ccc(F)c(F)c2[nH]1
InChIKey: BHKLGIPBXBEPAR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 388.38, ALogP 4.27, HBA 4, HBD 1, PSA 63.57, QED 0.5
Compound (SMILES): Cc1cnccc1-c1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: LSABCIMCWCWEEJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 402.4, ALogP 4.57, HBA 4, HBD 1, PSA 63.57, QED 0.48
Compound (SMILES): CC(C)c1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: FLDIYLMUCKYPTP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 353.37, ALogP 4.33, HBA 3, HBD 1, PSA 50.68, QED 0.6
Compound (SMILES): CCc1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: COQILBRZHVCERE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 339.35, ALogP 3.77, HBA 3, HBD 1, PSA 50.68, QED 0.62
Compound (SMILES): CC(C)(C)c1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: OMZGQQKGLKDWKF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 367.4, ALogP 4.5, HBA 3, HBD 1, PSA 50.68, QED 0.57
Compound (SMILES): CCCc1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: UNZCJBQTJXLUJK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 353.37, ALogP 4.16, HBA 3, HBD 1, PSA 50.68, QED 0.6
Compound (SMILES): O=c1cc(Cn2c(C3CC3)nc3ccccc32)c2ccc(F)c(F)c2[nH]1
InChIKey: POLSYQUAFHPPDT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 351.36, ALogP 4.08, HBA 3, HBD 1, PSA 50.68, QED 0.6
Compound (SMILES): O=c1cc(Cn2c(C3CCC3)nc3ccccc32)c2ccc(F)c(F)c2[nH]1
InChIKey: XQZAAJNMEPNWTM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 365.38, ALogP 4.47, HBA 3, HBD 1, PSA 50.68, QED 0.58
Compound (SMILES): O=c1cc(Cn2c(C3CCCC3)nc3ccccc32)c2ccc(F)c(F)c2[nH]1
InChIKey: UAASLCSDDANECG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 379.41, ALogP 4.86, HBA 3, HBD 1, PSA 50.68, QED 0.55
Compound (SMILES): O=c1cc(Cn2c(C3CCCCC3)nc3ccccc32)c2ccc(F)c(F)c2[nH]1
InChIKey: ILLSIEUSSIOHJG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.44, ALogP 5.25, HBA 3, HBD 1, PSA 50.68, QED 0.52
Compound (SMILES): CC(C)Cc1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: KPIBTYOXTSLBPM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 367.4, ALogP 4.4, HBA 3, HBD 1, PSA 50.68, QED 0.58
Compound (SMILES): CC(C)CCc1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: ASFKHVUIYNQULZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 381.43, ALogP 4.79, HBA 3, HBD 1, PSA 50.68, QED 0.54
Compound (SMILES): O=c1cc(Cn2c(CC3CC3)nc3ccccc32)c2ccc(F)c(F)c2[nH]1
InChIKey: PUXZHYROYCVZAX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 365.38, ALogP 4.16, HBA 3, HBD 1, PSA 50.68, QED 0.59
Compound (SMILES): O=c1cc(Cn2c(CC3CCC3)nc3ccccc32)c2ccc(F)c(F)c2[nH]1
InChIKey: YPQASLRTQUGFHD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 379.41, ALogP 4.55, HBA 3, HBD 1, PSA 50.68, QED 0.57
Compound (SMILES): O=c1cc(Cn2c(CC3CCCC3)nc3ccccc32)c2ccc(F)c(F)c2[nH]1
InChIKey: XYZJLPNLBXTRCR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 393.44, ALogP 4.94, HBA 3, HBD 1, PSA 50.68, QED 0.53
Compound (SMILES): O=c1cc(Cn2c(C3CCC3)nc3ncccc32)c2ccc(F)c(F)c2[nH]1
InChIKey: BLYHNNQBGAYJIW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 366.37, ALogP 3.87, HBA 4, HBD 1, PSA 63.57, QED 0.6
Compound (SMILES): O=c1cc(Cn2c(C3CCC3)nc3cnccc32)c2ccc(F)c(F)c2[nH]1
InChIKey: QUUHTHLMYJGRAQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 366.37, ALogP 3.87, HBA 4, HBD 1, PSA 63.57, QED 0.6
Compound (SMILES): O=c1cc(Cn2c(C3CCC3)nc3ccncc32)c2ccc(F)c(F)c2[nH]1
InChIKey: FBRPJCVCHQIIDC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 366.37, ALogP 3.87, HBA 4, HBD 1, PSA 63.57, QED 0.6
Compound (SMILES): O=c1cc(Cn2c(C3CCC3)nc3cccnc32)c2ccc(F)c(F)c2[nH]1
InChIKey: KRSHPNSDLBPOPO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 366.37, ALogP 3.87, HBA 4, HBD 1, PSA 63.57, QED 0.6