lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)C(=O)c1ccc([C@H](c2cccc(NC(=O)OC)c2)N2CCN(Cc3cccnc3)CC2)cc1
InChIKey: FEFGAECMIYQVFL-MUUNZHRXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 515.66, ALogP 4.65, HBA 6, HBD 1, PSA 78.01, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc([C@H](c2cccc(NC(=O)OC)c2)N2CCN(Cc3cncs3)CC2)cc1
InChIKey: YQFXHACLUUPYTB-AREMUKBSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 521.69, ALogP 4.71, HBA 7, HBD 1, PSA 78.01, QED 0.44
Compound (SMILES): CCN(CC)C(=O)c1ccc([C@H](c2cccc(NC(=O)C3CC3)c2)N2CCN(Cc3ccc(F)cc3)CC2)cc1
InChIKey: DTQRXXAMMSJGIJ-WJOKGBTCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [I125]deltorphin from delta-opioid receptor overexpressed in human HEK293 cells
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 542.7, ALogP 5.56, HBA 4, HBD 1, PSA 55.89, QED 0.36
Compound (SMILES): CN(CCO)C(=O)c1ccc([C@H](c2cccc(NC(=O)C3CC3)c2)N2CCN(Cc3ccc(F)cc3)CC2)cc1
InChIKey: PSKBLTTURNPFTI-SSEXGKCCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [I125]deltorphin from delta-opioid receptor overexpressed in human HEK293 cells
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 544.67, ALogP 4.15, HBA 5, HBD 2, PSA 76.12, QED 0.4
Compound (SMILES): O=C(Nc1cccc([C@@H](c2ccc(C(=O)N3CCC3)cc2)N2CCN(Cc3ccc(F)cc3)CC2)c1)C1CC1
InChIKey: LYTCXQWSMLSBBT-SSEXGKCCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 526.66, ALogP 4.93, HBA 4, HBD 1, PSA 55.89, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc([C@H](c2cccc(NC(=O)C3CC3)c2)N2CCN(Cc3ccccn3)CC2)cc1
InChIKey: PWQQSPQAPCATHL-SSEXGKCCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 525.7, ALogP 4.82, HBA 5, HBD 1, PSA 68.78, QED 0.41
Compound (SMILES): CCN(C)C(=O)c1ccc([C@H](c2cccc(NC(=O)C3CCC3)c2)N2CCN(Cc3cccnc3)CC2)cc1
InChIKey: CCJQAHGQHFUIAD-SSEXGKCCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 525.7, ALogP 4.82, HBA 5, HBD 1, PSA 68.78, QED 0.43
Compound (SMILES): CCN(C)C(=O)c1ccc([C@H](c2cccc(NC(=O)C3CC3)c2)N2CCN(Cc3nc(C)cs3)CC2)cc1
InChIKey: BZOKDMVHPRZDSW-MUUNZHRXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 531.73, ALogP 4.8, HBA 6, HBD 1, PSA 68.78, QED 0.43
Compound (SMILES): CCN(CC)C(=O)c1ccc([C@H](c2cccc(NC(=O)C3CC3)c2)N2CCN(CCOC)CC2)cc1
InChIKey: QUWPLISUQKXNEA-HHHXNRCGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.66, ALogP 3.87, HBA 5, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): CCN(C)C(=O)c1ccc([C@H](c2cccc(NC(=O)C3CC3)c2)N2CCN(CCCOC)CC2)cc1
InChIKey: RKKSQATZLHJSAR-HHHXNRCGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 492.66, ALogP 3.87, HBA 5, HBD 1, PSA 65.12, QED 0.48
Compound (SMILES): CCOC(=O)Nc1ccccc1[C@@H](c1ccc(C(=O)N(CC)CC)cc1)N1CCN(Cc2cscn2)CC1
InChIKey: QIUQYNYDAOLCOC-HHHXNRCGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 535.71, ALogP 5.1, HBA 7, HBD 1, PSA 78.01, QED 0.39
Compound (SMILES): CCOC(=O)Nc1cccc([C@@H](c2ccc(C(=O)N(CC)CC)cc2)N2CCN(Cc3cscn3)CC2)c1
InChIKey: YXFFFQHZJOYHAQ-HHHXNRCGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 535.71, ALogP 5.1, HBA 7, HBD 1, PSA 78.01, QED 0.39
Compound (SMILES): CCOC(=O)Nc1ccc([C@@H](c2ccc(C(=O)N(CC)CC)cc2)N2CCN(Cc3cscn3)CC2)cc1
InChIKey: BBOKUHUUNUYCGA-HHHXNRCGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 535.71, ALogP 5.1, HBA 7, HBD 1, PSA 78.01, QED 0.39
Compound (SMILES): CCOC(=O)Nc1ccccc1[C@@H](c1ccc(C(=O)N(CC)CC)cc1)N1CCN(Cc2ccccn2)CC1
InChIKey: KNZOXZAJOJLVKT-GDLZYMKVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 529.69, ALogP 5.04, HBA 6, HBD 1, PSA 78.01, QED 0.4
Compound (SMILES): CCOC(=O)Nc1cccc([C@@H](c2ccc(C(=O)N(C)CC)cc2)N2CCN(Cc3nc[nH]c3C)CC2)c1
InChIKey: ZLMMTVJZWSOPAL-HHHXNRCGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 518.66, ALogP 4.29, HBA 6, HBD 2, PSA 93.8, QED 0.44
Compound (SMILES): CCOC(=O)Nc1cccc([C@@H](c2ccc(C(=O)N(C)CC)cc2)N2CCN(Cc3c[nH]c(C)n3)CC2)c1
InChIKey: VPSNPANVSANEOB-HHHXNRCGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 518.66, ALogP 4.29, HBA 6, HBD 2, PSA 93.8, QED 0.44
Compound (SMILES): CCN(C)C(=O)c1ccc([C@H](c2cccc(NC(=O)OC)c2)N2CCN(Cc3cscn3)CC2)cc1
InChIKey: RKZCJFSJVDANFF-RUZDIDTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 507.66, ALogP 4.32, HBA 7, HBD 1, PSA 78.01, QED 0.49
Compound (SMILES): CCOC(=O)Nc1cccc([C@@H](c2ccc(C(=O)N3CCC3)cc2)N2CCN(Cc3cccnc3)CC2)c1
InChIKey: XSFBTECQJYZXLG-MUUNZHRXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 513.64, ALogP 4.4, HBA 6, HBD 1, PSA 78.01, QED 0.48
Compound (SMILES): CCN(C)C(=O)c1ccc([C@H](c2cccnc2)N2CCN(Cc3cscn3)CC2)cc1
InChIKey: DUTWTXOACRXDLB-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 435.6, ALogP 3.54, HBA 6, HBD 0, PSA 52.57, QED 0.57
Compound (SMILES): CCN(C)C(=O)c1ccc([C@H](c2cccnc2)N2CCN(Cc3ccccn3)CC2)cc1
InChIKey: FDLRWQBJULJDBB-RUZDIDTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 429.57, ALogP 3.48, HBA 5, HBD 0, PSA 52.57, QED 0.58
Compound (SMILES): CCN(C)C(=O)c1ccc([C@H](c2ccccn2)N2CCN(Cc3ccccn3)CC2)cc1
InChIKey: JOLPIXRXMOTJNT-RUZDIDTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 429.57, ALogP 3.48, HBA 5, HBD 0, PSA 52.57, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: SRMQELLGDPZQFB-KAYWLYCHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 536.7, ALogP 3.53, HBA 5, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN)ccc32)cc1
InChIKey: MCINVHFIHDLYBW-FGZHOGPDSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting
Measurement: Ki = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 468.58, ALogP 2, HBA 5, HBD 3, PSA 121.6, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN(C)C)ccc32)cc1
InChIKey: ZNOYQRSQFCISNC-DNQXCXABSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 496.63, ALogP 2.6, HBA 5, HBD 2, PSA 98.82, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN4CCCC4)ccc32)cc1
InChIKey: MSIPSZHIBCCSGJ-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting
Measurement: Ki = 0.197 nM (pChEMBL 9.710000038146973)
Descriptors: MW 522.67, ALogP 3.14, HBA 5, HBD 2, PSA 98.82, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC4CC4)ccc32)cc1
InChIKey: USQATXCJYGCZGR-JWQCQUIFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 508.64, ALogP 2.79, HBA 5, HBD 3, PSA 107.61, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNCC(C)(C)C)ccc32)cc1
InChIKey: XPJMUWMWMBUHEK-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]-DAK from human bradykinin B1 receptor expressed in CHO-D-/aequorin cells membrane after 90 mins by scintillation counting
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 538.71, ALogP 3.67, HBA 5, HBD 3, PSA 107.61, QED 0.48
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCNCC3)c2c1
InChIKey: LRBQTFPUUPFJQW-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant human PDE9 using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki >= 770 nM (pChEMBL 6.113999843597412)
Descriptors: MW 311.39, ALogP 2.15, HBA 5, HBD 2, PSA 66.07, QED 0.76
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(NC3CCOCC3)c2c1
InChIKey: RNLNRXGCWGOQMW-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant human PDE9 using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki >= 4793 nM (pChEMBL 5.318999767303467)
Descriptors: MW 326.4, ALogP 3.33, HBA 5, HBD 2, PSA 72.06, QED 0.77
Compound (SMILES): COc1cccc(C2NC(=S)N(C)C3=C2C(=O)c2ccccc23)c1
InChIKey: XYGCJFPIVHXCSK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 336.42, ALogP 3.16, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): COCCCOc1cccc(C2NC(=O)NC3=C2C(=O)c2ccccc23)c1
InChIKey: HNEVLTMGONUBIF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.4, ALogP 3.06, HBA 4, HBD 2, PSA 76.66, QED 0.77
Compound (SMILES): COc1cccc(C2C3=C(NC(=S)N2C)c2ccccc2C3=O)c1
InChIKey: UOCMRDFQMNTZKK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 336.42, ALogP 3.16, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): COc1cccc(C2NC(=O)NC3=C2C(=O)c2ccccc23)c1
InChIKey: UBPCAFJGUWNEMN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 306.32, ALogP 2.66, HBA 3, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): COCCCOc1cccc([C@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: DTVXBNDIMDRBBV-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 assessed as inhibition of AITC-induced calcium uptake by [45Ca2+] fluorimetry assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 380.47, ALogP 3.23, HBA 4, HBD 2, PSA 59.59, QED 0.59
Compound (SMILES): COCCCOc1cccc([C@@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: DTVXBNDIMDRBBV-SFHVURJKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.47, ALogP 3.23, HBA 4, HBD 2, PSA 59.59, QED 0.59
Compound (SMILES): COc1cccc([C@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: DRBIJLJBIZNBSI-OAHLLOKOSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 322.39, ALogP 2.82, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): COc1cccc([C@@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: DRBIJLJBIZNBSI-HNNXBMFYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.39, ALogP 2.82, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): CN(C)CCCOc1cccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: OKSFLRRJLJWYRK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.51, ALogP 3.14, HBA 4, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): COc1ccc(Oc2cccc(C3NC(=S)NC4=C3C(=O)c3ccccc34)c2)cc1
InChIKey: TXPGGPGYHNTFCB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 414.49, ALogP 4.61, HBA 4, HBD 2, PSA 59.59, QED 0.61
Compound (SMILES): O=C1C2=C(NC(=S)NC2c2cccc(OCCO)c2)c2ccccc21
InChIKey: NUSGVFGBRJCICH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 352.42, ALogP 2.18, HBA 4, HBD 3, PSA 70.59, QED 0.73
Compound (SMILES): O=C1C2=C(NC(=S)NC2c2cccc(OCCCCO)c2)c2ccccc21
InChIKey: DPIVYZZBFLLVQT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 380.47, ALogP 2.96, HBA 4, HBD 3, PSA 70.59, QED 0.53
Compound (SMILES): CN(C)CCOc1cccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: VGDOMTMIELTXQK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 379.49, ALogP 2.75, HBA 4, HBD 2, PSA 53.6, QED 0.78
Compound (SMILES): COc1cc(OC)cc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: LKBZHIMJQJYAHH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.42, ALogP 2.83, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): CCCCOc1cccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: UWMCTQWPZDKBJF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 364.47, ALogP 3.99, HBA 3, HBD 2, PSA 50.36, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(=O)N(O)C(=O)[C@H]2C(C)C)cc1
InChIKey: FTRCUXMVUJZMHT-CYBMUJFWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 4 hrs measured every 15 secs for 20 mins by fluorescence analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 342.37, ALogP 0.47, HBA 6, HBD 1, PSA 104.22, QED 0.63
Compound (SMILES): CC(C)[C@@H]1C(=O)N(O)C(=O)CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JVBFGGAYMSJQBZ-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 4 hrs measured every 15 secs for 20 mins by fluorescence analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 388.45, ALogP 2.13, HBA 5, HBD 1, PSA 94.99, QED 0.64
Compound (SMILES): CC(C)[C@@H]1C(=O)N(O)C(=O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: RQCBSNJRFVZHOS-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 4 hrs measured every 15 secs for 20 mins by fluorescence analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 404.44, ALogP 2.25, HBA 6, HBD 1, PSA 104.22, QED 0.61
Compound (SMILES): Cn1ccc(N2C[C@H](CO)OC2=O)c1
InChIKey: MAIXHXKAAMQVCS-MRVPVSSYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kynuramine as a substrate after 30 mins by spectrofluorometric method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 196.21, ALogP 0.34, HBA 4, HBD 1, PSA 54.7, QED 0.74
Compound (SMILES): CCn1ccc(N2C[C@H](CO)OC2=O)c1
InChIKey: UXJWVVONZXRBQC-SECBINFHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kynuramine as a substrate after 30 mins by spectrofluorometric method
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 210.23, ALogP 0.83, HBA 4, HBD 1, PSA 54.7, QED 0.8
Compound (SMILES): CCn1ccc(N2C[C@H](COC)OC2=O)c1
InChIKey: OHLHSYVPHZSEFH-SNVBAGLBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kynuramine as a substrate after 30 mins by spectrofluorometric method
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 224.26, ALogP 1.48, HBA 4, HBD 0, PSA 43.7, QED 0.78
Compound (SMILES): CCn1ccc(N2C[C@H](CN=[N+]=[N-])OC2=O)c1
InChIKey: PCMHRVDYJZJHBG-VIFPVBQESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kynuramine as a substrate after 30 mins by spectrofluorometric method
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 235.25, ALogP 2.14, HBA 4, HBD 0, PSA 83.23, QED 0.45
Compound (SMILES): C=CCn1ccc(N2C[C@H](CN=[N+]=[N-])OC2=O)c1
InChIKey: SXNCIBMZCFCVQI-JTQLQIEISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kynuramine as a substrate after 30 mins by spectrofluorometric method
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 247.26, ALogP 2.31, HBA 4, HBD 0, PSA 83.23, QED 0.35
Compound (SMILES): CCn1ccc(N2C[C@H](CN)OC2=O)c1
InChIKey: TZHOFPSKOIQYMJ-VIFPVBQESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kynuramine as a substrate after 30 mins by spectrofluorometric method
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 209.25, ALogP 0.79, HBA 4, HBD 1, PSA 60.49, QED 0.8
Compound (SMILES): C=CCn1ccc(N2C[C@H](CN)OC2=O)c1
InChIKey: AGGQCZYMCYFYPI-JTQLQIEISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kynuramine as a substrate after 30 mins by spectrofluorometric method
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 221.26, ALogP 0.96, HBA 4, HBD 1, PSA 60.49, QED 0.77
Compound (SMILES): CNC[C@H]1CN(c2ccn(C)c2)C(=O)O1
InChIKey: UWLJFDPYICTJJF-VIFPVBQESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kynuramine as a substrate after 30 mins by spectrofluorometric method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 209.25, ALogP 0.57, HBA 4, HBD 1, PSA 46.5, QED 0.79
Compound (SMILES): CCn1ccc(N2C[C@H](CNC)OC2=O)c1
InChIKey: KEJPWJDYXZTQNL-JTQLQIEISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kynuramine as a substrate after 30 mins by spectrofluorometric method
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 223.28, ALogP 1.05, HBA 4, HBD 1, PSA 46.5, QED 0.83
Compound (SMILES): C=CCn1ccc(N2C[C@H](CNC)OC2=O)c1
InChIKey: ARIYBGLXBDZUFO-NSHDSACASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kynuramine as a substrate after 30 mins by spectrofluorometric method
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 235.29, ALogP 1.22, HBA 4, HBD 1, PSA 46.5, QED 0.78
Compound (SMILES): CCOC(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1
InChIKey: JIKNCQOTMSZCCM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 after 30 mins by fluorimetry
Measurement: IC50 = 210000 nM (pChEMBL 3.680000066757202)
Descriptors: MW 282.32, ALogP 1.72, HBA 4, HBD 2, PSA 88.26, QED 0.84
Compound (SMILES): CCOC(=O)c1cc2cc(C(N)=O)ccc2[nH]1
InChIKey: HNSDWMLOQWSYEZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 after 30 mins by fluorimetry
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 232.24, ALogP 1.44, HBA 3, HBD 2, PSA 85.18, QED 0.79
Compound (SMILES): CCCC(=O)c1cc2cc(C(N)=O)ccc2[nH]1
InChIKey: NSMIRZBXLNLXDX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 after 30 mins by fluorimetry
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 230.27, ALogP 2.25, HBA 2, HBD 2, PSA 75.95, QED 0.79
Compound (SMILES): CCNC(=O)c1cc2cc(C(N)=O)ccc2[nH]1
InChIKey: DUIOAVKMTLORSS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 after 30 mins by fluorimetry
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 231.25, ALogP 1.02, HBA 2, HBD 3, PSA 87.98, QED 0.74
Compound (SMILES): CCOC(=O)c1cc2cc(NC(C)=O)ccc2[nH]1
InChIKey: NPIPEGMWIPYGFS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 after 30 mins by fluorimetry
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 246.27, ALogP 2.3, HBA 3, HBD 2, PSA 71.19, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(C3=NCCO3)cc2c1
InChIKey: BPAGZGRJYMKXTM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 after 30 mins by fluorimetry
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 243.27, ALogP 1.9, HBA 3, HBD 2, PSA 66.48, QED 0.85
Compound (SMILES): CCOC(=O)c1cc2cc(-c3ccccc3)ccc2[nH]1
InChIKey: LGCJHSHDRDEELV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 after 30 mins by fluorimetry
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 265.31, ALogP 4.01, HBA 2, HBD 1, PSA 42.09, QED 0.73
Compound (SMILES): CCOC(=O)c1cc2cc(-c3ccccn3)ccc2[nH]1
InChIKey: YCALHTWCQXREQN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 after 30 mins by fluorimetry
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 266.3, ALogP 3.41, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cccnc3)ccc2[nH]1
InChIKey: LOJFRPMFTHNIRX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 after 30 mins by fluorimetry
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 266.3, ALogP 3.41, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): CCOC(=O)c1cc2cc(-c3ccncc3)ccc2[nH]1
InChIKey: HESNUJSXTQZPIZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 after 30 mins by fluorimetry
Measurement: IC50 = 310000 nM (pChEMBL 3.509999990463257)
Descriptors: MW 266.3, ALogP 3.41, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): CCOC(=O)c1cc2cc(-c3ccncc3C)ccc2[nH]1
InChIKey: BPFTZTNLEWSFNX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 after 30 mins by fluorimetry
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 280.33, ALogP 3.72, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cncn3C)ccc2[nH]1
InChIKey: FOLNSFQIWULSJC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 after 30 mins by fluorimetry
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 269.3, ALogP 2.75, HBA 4, HBD 1, PSA 59.91, QED 0.74
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)OC)nn3C)ccc2[nH]1
InChIKey: BUDKKUJVRGJAJW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 after 30 mins by fluorimetry
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 327.34, ALogP 2.53, HBA 6, HBD 1, PSA 86.21, QED 0.74
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccncc4)nn3C)ccc2[nH]1
InChIKey: XYAPTVNWZXNGOT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 after 30 mins by fluorimetry in the presence of 1.25% human serum albumin
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 403.44, ALogP 3.07, HBA 6, HBD 2, PSA 101.9, QED 0.48
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(=O)[nH]c4)nn3C)ccc2[nH]1
InChIKey: REANBRVQFZEMPZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 after 30 mins by fluorimetry
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 419.44, ALogP 2.36, HBA 6, HBD 3, PSA 121.87, QED 0.41
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Affinity Phenotypic Cellular interaction (ELISA (bovine nasal cartilage (BNC) degradation assay, inhibition of full-length MMP-13-induced cartilage degradation)) EUB0000730a MMP13
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(CC(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: UHHFYGOUQISNPH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 after 30 mins by fluorimetry
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 460.49, ALogP 3.3, HBA 6, HBD 3, PSA 126.31, QED 0.35
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccncc4)ncc3C)ccc2[nH]1
InChIKey: DMKUTALHEIQGEX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 after 30 mins by fluorimetry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 414.47, ALogP 4.04, HBA 5, HBD 2, PSA 96.97, QED 0.46
Compound (SMILES): Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(C(=O)O)cc2c1
InChIKey: CNAVZNPDBKLQMF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 after 30 mins by fluorimetry in the presence of 1.25% human serum albumin
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 418.41, ALogP 2.89, HBA 5, HBD 4, PSA 137.31, QED 0.38
Compound (SMILES): Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]ccc2c1
InChIKey: FOIUQQUDMFDDDC-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: GPCRScan assay: inhibition of D5
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 3.2, HBA 4, HBD 3, PSA 100.01, QED 0.5
Compound (SMILES): CCOCc1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MPAWABYIQDNGTF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 after 30 mins by fluorimetry in the presence of 1.25% human serum albumin
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 432.48, ALogP 3.73, HBA 5, HBD 3, PSA 109.24, QED 0.39
Compound (SMILES): CC(=O)C(=O)[C@@H](O)[C@H](C)O
InChIKey: AIPDLMFOMKZWOH-UCORVYFPSA-N
Target: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Agonist activity at Vibrio harveyi MM32 LuxP receptor assessed as induction of bioluminescence after 5 hrs 30 mins
Measurement: EC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 146.14, ALogP -1.11, HBA 4, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): CC(=O)C(=O)[C@@H](O)[C@@H](C)O
InChIKey: AIPDLMFOMKZWOH-WUJLRWPWSA-N
Target: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Agonist activity at Vibrio harveyi MM32 LuxP receptor assessed as induction of bioluminescence after 5 hrs 30 mins
Measurement: EC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 146.14, ALogP -1.11, HBA 4, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): CC(=O)C(=O)[C@H](O)[C@H](C)O
InChIKey: AIPDLMFOMKZWOH-WVZVXSGGSA-N
Target: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Agonist activity at Vibrio harveyi MM32 LuxP receptor assessed as induction of bioluminescence after 5 hrs 30 mins
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 146.14, ALogP -1.11, HBA 4, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): CC(=O)C(=O)[C@H](O)[C@@H](C)O
InChIKey: AIPDLMFOMKZWOH-NQXXGFSBSA-N
Target: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Agonist activity at Vibrio harveyi MM32 LuxP receptor assessed as induction of bioluminescence after 5 hrs 30 mins
Measurement: EC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 146.14, ALogP -1.11, HBA 4, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CC[C@@H](O)C3)c2c1
InChIKey: LPMLXYRXWMPONQ-GFCCVEGCSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Displacement of [3H]cAMP from PDE5A1 by competitive binding assay
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 326.4, ALogP 2.3, HBA 5, HBD 2, PSA 74.27, QED 0.77
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOCC3)c2c1
InChIKey: UBGXXNXAPLUDQK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Displacement of [3H]cAMP from PDE5A1 by competitive binding assay
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 326.4, ALogP 2.57, HBA 5, HBD 1, PSA 63.27, QED 0.8
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOC(C)C3)c2c1
InChIKey: GRYOJSUKVCMOQH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Displacement of [3H]cAMP from PDE5A1 by competitive binding assay
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.43, ALogP 2.96, HBA 5, HBD 1, PSA 63.27, QED 0.79
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOC(CO)C3)c2c1
InChIKey: QBPNUOUMHJVJCZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Displacement of [3H]cAMP from PDE5A1 by competitive binding assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.43, ALogP 1.93, HBA 6, HBD 2, PSA 83.5, QED 0.74
Compound (SMILES): COCCCOc1cccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: DTVXBNDIMDRBBV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 by [45Ca2+] fluorimetry assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 380.47, ALogP 3.23, HBA 4, HBD 2, PSA 59.59, QED 0.59
Compound (SMILES): O=C(O)c1cccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: WINUVFQXELQOGL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.37, ALogP 2.51, HBA 3, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): COc1cccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1OC
InChIKey: MCWQWHUQEFYCMR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 352.42, ALogP 2.83, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): COc1ccc(OC)c(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: LIPYOYOLFIIZTN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.42, ALogP 2.83, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): O=C1C2=C(NC(=S)NC2c2cccc(O)c2)c2ccccc21
InChIKey: PUBSTYZERDDJIW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 308.36, ALogP 2.52, HBA 3, HBD 3, PSA 61.36, QED 0.71
Compound (SMILES): O=C1C2=C(NC(=S)NC2c2cccc(CO)c2)c2ccccc21
InChIKey: AVZYAMPJJDVPDJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 322.39, ALogP 2.31, HBA 3, HBD 3, PSA 61.36, QED 0.74
Compound (SMILES): COc1cccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: DRBIJLJBIZNBSI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 322.39, ALogP 2.82, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): COc1ccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)cc1
InChIKey: NFNBZWYHKFLQAP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 322.39, ALogP 2.82, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): O=C1C2=C(NC(=S)NC2c2cccc(Br)c2)c2ccccc21
InChIKey: SOYOXOXAXREIQP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 371.26, ALogP 3.58, HBA 2, HBD 2, PSA 41.13, QED 0.75
Compound (SMILES): O=C1C2=C(NC(=S)NC2c2ccccc2F)c2ccccc21
InChIKey: BOBUEKYDHRZMRK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 310.35, ALogP 2.95, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): O=C1C2=C(NC(=S)NC2c2cccc(F)c2)c2ccccc21
InChIKey: UATUZHBLNDHYJN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 310.35, ALogP 2.95, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): COc1ccccc1C1NC(=S)NC2=C1C(=O)c1ccccc12
InChIKey: WVUBKHVDTRCIGW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 322.39, ALogP 2.82, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): O=C1C2=C(NC(=S)N[C@@H]2c2ccccc2)c2ccccc21
InChIKey: BGQSZBPWPOXQTF-CQSZACIVSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 292.36, ALogP 2.81, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): O=C1C2=C(NC(=S)N[C@H]2c2ccccc2)c2ccccc21
InChIKey: BGQSZBPWPOXQTF-AWEZNQCLSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.36, ALogP 2.81, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): O=C1C2=C(NC(=S)NC2c2ccccc2)c2ccccc21
InChIKey: BGQSZBPWPOXQTF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 292.36, ALogP 2.81, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(=S)NC1c1cccc(OC)c1
InChIKey: XASXMKQIYGMQJP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 368.46, ALogP 3.19, HBA 4, HBD 2, PSA 59.59, QED 0.62
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCCOCC3)c2c1
InChIKey: IPHACPSYWWYGQN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Displacement of [3H]cAMP from PDE5A1 by competitive binding assay
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 340.43, ALogP 2.96, HBA 5, HBD 1, PSA 63.27, QED 0.79
Compound (SMILES): Cc1cc(O)cc2c(CN3CCCOCC3)c3c(C)n[nH]c3nc12
InChIKey: RTMNFVPPLIVCTL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Displacement of [3H]cAMP from PDE5A1 by competitive binding assay
Measurement: Ki = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 326.4, ALogP 2.66, HBA 5, HBD 2, PSA 74.27, QED 0.76
Compound (SMILES): COCCOc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCCOCC3)c2c1
InChIKey: LTIBUVNAKXWUAU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Displacement of [3H]cAMP from PDE5A1 by competitive binding assay
Measurement: Ki = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 384.48, ALogP 2.98, HBA 6, HBD 1, PSA 72.5, QED 0.66
Compound (SMILES): Cc1cc(OC(C)C)cc2c(CN3CCCOCC3)c3c(C)n[nH]c3nc12
InChIKey: BXLXWGMNQZCEKI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Displacement of [3H]cAMP from PDE5A1 by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 3.74, HBA 5, HBD 1, PSA 63.27, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)c2cc1OC
InChIKey: NGBFROQDGZCMCE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.42, ALogP 3.36, HBA 8, HBD 2, PSA 103.19, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)Cn2cc(Nc3ncnc4cc(OC)c(OC)cc34)cn2)c1
InChIKey: FWRUVEHMIVRQGU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 434.46, ALogP 3.23, HBA 9, HBD 2, PSA 112.42, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3cnn(CC(=O)Nc4ccc(N(C)C)cc4)c3)c2cc1OC
InChIKey: GERTXWLPZYPXBE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 447.5, ALogP 3.29, HBA 9, HBD 2, PSA 106.43, QED 0.42
Compound (SMILES): COc1cc2ncnc(Nc3cnn(CC(=O)Nc4ccc(N(C)C)cn4)c3)c2cc1OC
InChIKey: OTLBXDXENSMYGU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 448.49, ALogP 2.69, HBA 10, HBD 2, PSA 119.32, QED 0.42