lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](CN(Cc4ccc(F)cc4F)Cc4ccc(F)cc4F)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: UHLPAOQJDGSDTC-DVECYGJZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 621.64, ALogP 4.52, HBA 10, HBD 1, PSA 104.85, QED 0.25
Compound (SMILES): [N-]=[N+]=Nc1ccc(CCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1I
InChIKey: FXEDECJAXCCXOU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 5.61 nM (pChEMBL 8.25)
Descriptors: MW 567.48, ALogP 6.2, HBA 4, HBD 0, PSA 64.47, QED 0.13
Compound (SMILES): Cc1cn([C@@H]2C[C@H](CN=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: SZDHPCIIVLDJJD-HLTSFMKQSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK by coupled spectrophotometric assay
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 281.27, ALogP 0.05, HBA 6, HBD 2, PSA 133.08, QED 0.46
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO)[C@H]3CNC(=O)O[C@H]32)c(=O)[nH]c1=O
InChIKey: OFGVKXRZOCNVEJ-FDDDBJFASA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK by coupled spectrophotometric assay
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 297.27, ALogP -1.54, HBA 7, HBD 3, PSA 122.65, QED 0.61
Compound (SMILES): Cc1cn([C@H]2C[C@H](CNC(=O)N[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: JHUAVOCVXHCYHK-RNGXCGTMSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK by coupled spectrophotometric assay
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 522.52, ALogP -2.45, HBA 11, HBD 6, PSA 209.77, QED 0.23
Compound (SMILES): C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(OS(=O)(=O)Cc2ccccc2)c1)c1ccccc1
InChIKey: VRFDWCQNOBGUBX-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by electrochemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 553.68, ALogP 3.71, HBA 7, HBD 3, PSA 136.82, QED 0.19
Compound (SMILES): N#CSc1ccc(CCCN2CCN(CCCN(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1I
InChIKey: NIJOORNICFKUQB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 632.56, ALogP 6.92, HBA 5, HBD 0, PSA 33.51, QED 0.13
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO)[C@H]3CNC(=S)O[C@H]32)c(=O)[nH]c1=O
InChIKey: XJOHDYKWJQAIML-FDDDBJFASA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK by coupled spectrophotometric assay
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 313.34, ALogP -1.38, HBA 7, HBD 3, PSA 105.58, QED 0.58
Compound (SMILES): N#CSc1ccc(CCN2CCN(CCCN(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1I
InChIKey: MHYCYVTYXPWGHF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 618.54, ALogP 6.53, HBA 5, HBD 0, PSA 33.51, QED 0.15
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CF)[C@@H](CN=[N+]=[N-])[C@H]2F)c(=O)[nH]c1=O
InChIKey: OXUAVNYDCXRONO-FDDDBJFASA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK by coupled spectrophotometric assay
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 301.25, ALogP 0.98, HBA 5, HBD 1, PSA 112.85, QED 0.51
Compound (SMILES): N#CSc1ccc(CCCN2CCN(CCCN(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: AWZZFMHRQQLPMA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 99.8 nM (pChEMBL 7)
Descriptors: MW 506.67, ALogP 6.32, HBA 5, HBD 0, PSA 33.51, QED 0.22
Compound (SMILES): N#CSc1ccc(CCN2CCN(CCCN(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: JEIZKXMOFDMJIR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 492.64, ALogP 5.93, HBA 5, HBD 0, PSA 33.51, QED 0.26
Compound (SMILES): N#CSc1ccc(CN2CCN(CCCN(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: FTAOPGQOVFAFSJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 478.61, ALogP 5.88, HBA 5, HBD 0, PSA 33.51, QED 0.28
Compound (SMILES): [N-]=[N+]=Nc1ccc(CCCN2CCN(CCCN(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1I
InChIKey: CWTQTXMPZQBWSC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 616.5, ALogP 7.29, HBA 4, HBD 0, PSA 58.48, QED 0.1
Compound (SMILES): [N-]=[N+]=Nc1ccc(CCN2CCN(CCCN(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1I
InChIKey: IMSRCPBQAFBZPH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 602.47, ALogP 6.9, HBA 4, HBD 0, PSA 58.48, QED 0.11
Compound (SMILES): [N-]=[N+]=Nc1ccc(CN2CCN(CCCN(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1I
InChIKey: VEGXEYVMRUKHPE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 588.44, ALogP 6.86, HBA 4, HBD 0, PSA 58.48, QED 0.12
Compound (SMILES): Cc1cn([C@H]2C[C@H](CN=[N+]=N)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: MXESWFWFWQVCFE-IWSPIJDZSA-O
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK by coupled spectrophotometric assay
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.28, ALogP -0.71, HBA 7, HBD 3, PSA 134.63, QED 0.5
Compound (SMILES): C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(-c2ccccc2C#N)c1)c1ccccc1
InChIKey: YUEZQFWNMDKTLS-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by electrochemiluminescence assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 484.6, ALogP 4.34, HBA 5, HBD 3, PSA 117.24, QED 0.33
Compound (SMILES): C=CCN(CC=C)C(=O)c1cc(OCC(=O)NCCCCCN)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: KCEHMJAHDXQQHY-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by electrochemiluminescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 506.65, ALogP 3.62, HBA 5, HBD 3, PSA 113.76, QED 0.24
Compound (SMILES): O=C(O)c1ccccc1OCCN1CCC(c2cn(CCC3OCCO3)c3ccccc23)CC1
InChIKey: ZUAMSTWVTDGQIR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 464.56, ALogP 4.36, HBA 6, HBD 1, PSA 73.16, QED 0.51
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3ccsc3C(=O)O)CC2)c2ccccc21
InChIKey: FMCRHCCYFCVMCE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.58, ALogP 4.7, HBA 6, HBD 1, PSA 63.93, QED 0.46
Compound (SMILES): CC(Oc1ccccc1-c1cccs1)C1=NCCN1
InChIKey: LJLYHROZJUTILK-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 272.37, ALogP 3.18, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): CC(Oc1ccccc1-c1ccsc1)C1=NCCN1
InChIKey: IAIZHDGEGFGNMO-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 272.37, ALogP 3.18, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): Cc1ccccc1-c1ccccc1OC(C)C1=NCCN1
InChIKey: PJHALOKEQHBBKK-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 280.37, ALogP 3.43, HBA 3, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCSCC2)cc1
InChIKey: PSKIOMJBUJPQBG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.49, ALogP 1.88, HBA 6, HBD 2, PSA 92.7, QED 0.44
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CC[S+]([O-])CC2)cc1
InChIKey: NPIXRIRDKCZNLD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.49, ALogP 0.9, HBA 6, HBD 2, PSA 115.76, QED 0.32
Compound (SMILES): O=C(O)c1ccccc1OCCN1CCC(c2cn(Cc3ccco3)c3ccccc23)CC1
InChIKey: BLFHOBLUEABFEX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 444.53, ALogP 5.24, HBA 5, HBD 1, PSA 67.84, QED 0.4
Compound (SMILES): O=C(O)c1ccccc1OCCN1CCC(c2cn(Cc3ccco3)c3cc(F)ccc23)CC1
InChIKey: KNYOPRPVODEZLY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 462.52, ALogP 5.38, HBA 5, HBD 1, PSA 67.84, QED 0.38
Compound (SMILES): Nc1nc(N2CCN3CCCCC3C2)nc2nc(-c3ccco3)nn12
InChIKey: AXRFXIIGLMCJFC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 340.39, ALogP 1.04, HBA 9, HBD 1, PSA 101.61, QED 0.74
Compound (SMILES): CCCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2ccc(F)cc21
InChIKey: ZMOAWDWBPDLQAJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 438.54, ALogP 5.54, HBA 4, HBD 1, PSA 54.7, QED 0.48
Compound (SMILES): Cc1cccc(-c2ccccc2OC(C)C2=NCCN2)c1
InChIKey: OITKDPXYSUWTOJ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 280.37, ALogP 3.43, HBA 3, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): Cc1ccc(-c2ccccc2OC(C)C2=NCCN2)cc1
InChIKey: FVORBSYXXHDBGZ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 280.37, ALogP 3.43, HBA 3, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): CC(Oc1ccccc1-c1ccccc1O)C1=NCCN1
InChIKey: ACFBDYFNLOKRTR-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 282.34, ALogP 2.83, HBA 4, HBD 2, PSA 53.85, QED 0.91
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCNCC2)cc1
InChIKey: RLWLGGMXWQFGGX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.44, ALogP 0.74, HBA 6, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCN(OC(C)(C)C)CC2)cc1
InChIKey: VAQBMYMELLMZQZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.55, ALogP 2.18, HBA 7, HBD 2, PSA 105.17, QED 0.38
Compound (SMILES): O=C(O)c1ccccc1OCCN1CCC(c2cn(Cc3cccs3)c3ccccc23)CC1
InChIKey: UGWNGSCESDXINL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 460.6, ALogP 5.71, HBA 5, HBD 1, PSA 54.7, QED 0.37
Compound (SMILES): O=C(O)c1ccccc1OCCN1CCC(c2cn(Cc3ccoc3)c3cc(F)ccc23)CC1
InChIKey: XUJYHTDMGGZORQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 462.52, ALogP 5.38, HBA 5, HBD 1, PSA 67.84, QED 0.38
Compound (SMILES): Nc1nc(N2CCN3CCC[C@@H]3C2)cc2nc(-c3ccco3)nn12
InChIKey: DBVSAWLRBJEGLH-LLVKDONJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 325.38, ALogP 1.25, HBA 8, HBD 1, PSA 88.72, QED 0.76
Compound (SMILES): CC(Oc1ccccc1-c1cccc(O)c1)C1=NCCN1
InChIKey: XGMNRALXOWECNG-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 282.34, ALogP 2.83, HBA 4, HBD 2, PSA 53.85, QED 0.91
Compound (SMILES): CC(Oc1ccccc1-c1ccc(O)cc1)C1=NCCN1
InChIKey: LFMHROBTZOFVNB-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 282.34, ALogP 2.83, HBA 4, HBD 2, PSA 53.85, QED 0.91
Compound (SMILES): CC(Oc1ccccc1-c1ccccc1[N+](=O)[O-])C1=NCCN1
InChIKey: JACPZVPJACONPS-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 311.34, ALogP 3.03, HBA 5, HBD 1, PSA 76.76, QED 0.68
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCN(C(C)=O)CC2)cc1
InChIKey: MDNQMINKKFNDQI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.48, ALogP 0.99, HBA 6, HBD 2, PSA 113.01, QED 0.41
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: CWGOBWMKFRWKPM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.55, ALogP 2.29, HBA 6, HBD 2, PSA 113.01, QED 0.36
Compound (SMILES): O=C(O)c1ccccc1OCCN1CCC(c2cn(Cc3ccc(Cl)s3)c3cc(F)ccc23)CC1
InChIKey: XKAJSRFEDJSVQV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 513.03, ALogP 6.5, HBA 5, HBD 1, PSA 54.7, QED 0.29
Compound (SMILES): COCCn1cc(C2CCN(Cc3cccc(C(=O)O)c3)CC2)c2ccc(F)cc21
InChIKey: ZPJLZUVFWGUUTM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 410.49, ALogP 4.5, HBA 4, HBD 1, PSA 54.7, QED 0.62
Compound (SMILES): CCOCCn1cc(C2CCN(Cc3cccc(C(=O)O)c3)CC2)c2cc(OC)ccc21
InChIKey: OFHIEGLAJRURRH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 436.55, ALogP 4.76, HBA 5, HBD 1, PSA 63.93, QED 0.49
Compound (SMILES): CC(Oc1ccccc1-c1cccc([N+](=O)[O-])c1)C1=NCCN1
InChIKey: NMSAVNXFCXMJJY-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 311.34, ALogP 3.03, HBA 5, HBD 1, PSA 76.76, QED 0.68
Compound (SMILES): CC(Oc1ccccc1-c1ccc([N+](=O)[O-])cc1)C1=NCCN1
InChIKey: ZMDCNVSZNFXVKI-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human adrenergic alpha-2B receptor expressed in CHO cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 311.34, ALogP 3.03, HBA 5, HBD 1, PSA 76.76, QED 0.68
Compound (SMILES): CC(Oc1ccccc1-c1cccc(N)c1)C1=NCCN1
InChIKey: YVSAGYHRJDVYHG-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 281.36, ALogP 2.7, HBA 4, HBD 2, PSA 59.64, QED 0.85
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCN(C(=O)C3CC3)CC2)cc1
InChIKey: LJPYOTNMYOBJHB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.51, ALogP 1.38, HBA 6, HBD 2, PSA 113.01, QED 0.38
Compound (SMILES): O=C(O)c1ccccc1OCCN1CCC(c2cn(CCC3COCCO3)c3ccccc23)CC1
InChIKey: JRLPSHCJZZHNLN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 478.59, ALogP 4.4, HBA 6, HBD 1, PSA 73.16, QED 0.49
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCC#CCN3CCOCC3)cc2)CCN(Cc2ccc(Br)cc2)CC1
InChIKey: XKOVTPPNKADGLU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 606.54, ALogP 2.48, HBA 8, HBD 2, PSA 108.41, QED 0.27
Compound (SMILES): Cc1ccc(C(N)=O)cc1Nc1nc(NC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)nc(N2CCCNCC2)n1
InChIKey: QRIGWYBVQZFDTK-UFYCRDLUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38-alpha expressed in Escherichia coli
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 478.65, ALogP 3.31, HBA 8, HBD 4, PSA 121.09, QED 0.48
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](CO)CC[C@H]3C2)cc2nc(-c3ccco3)nn12
InChIKey: ZVDHOEUVHHSDMO-STQMWFEESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 369.43, ALogP 0.86, HBA 9, HBD 2, PSA 108.95, QED 0.7
Compound (SMILES): CC(Oc1ccccc1-c1cccc(F)c1)C1=NCCN1
InChIKey: OOYTZYZXCMCMSZ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 284.33, ALogP 3.26, HBA 3, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): NC[C@H](O)c1ccc(O)c(O)c1
InChIKey: SFLSHLFXELFNJZ-QMMMGPOBSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity towards Alpha-1A adrenergic receptor in rat submaxillary glands
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2cc(OC)ccc21
InChIKey: ZEARTZKNFQZDKX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 466.58, ALogP 4.64, HBA 6, HBD 1, PSA 73.16, QED 0.42
Compound (SMILES): O=C(O)c1ccccc1OCCN1CCC(c2cn(CCc3ccccn3)c3ccccc23)CC1
InChIKey: WXXKRBPWFRHICR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 469.59, ALogP 5.24, HBA 5, HBD 1, PSA 67.59, QED 0.36
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3cccc(C(=O)O)c3)CC2)c2ccccc21
InChIKey: LONHPJBHRJQJHT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 436.55, ALogP 4.63, HBA 5, HBD 1, PSA 63.93, QED 0.47
Compound (SMILES): COCCn1cc(C2CCN(Cc3ccc(OC)c(C(=O)O)c3)CC2)c2ccccc21
InChIKey: YNSYFJYJHVDOEP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 422.53, ALogP 4.37, HBA 5, HBD 1, PSA 63.93, QED 0.58
Compound (SMILES): COCCn1cc(C2CCN(Cc3ccc(OC)c(C(=O)O)c3)CC2)c2ccc(F)cc21
InChIKey: FLBZQKOWWVQHOV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 440.52, ALogP 4.51, HBA 5, HBD 1, PSA 63.93, QED 0.56
Compound (SMILES): CC(Sc1ccccc1-c1ccccc1)C1=NCCN1
InChIKey: FYBWLLAUJOWVGO-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 282.41, ALogP 3.84, HBA 3, HBD 1, PSA 24.39, QED 0.86
Compound (SMILES): c1ccc(-c2ccccc2C2OC2C2=NCCN2)cc1
InChIKey: BTPMSDTWDTXFNP-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 264.33, ALogP 2.8, HBA 3, HBD 1, PSA 36.92, QED 0.87
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIKey: YJZSNVXLDDRADS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 3963 nM (pChEMBL 5.400000095367432)
Descriptors: MW 525.47, ALogP 3.94, HBA 6, HBD 2, PSA 95.94, QED 0.29
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2cc(F)ccc21
InChIKey: DGVYELQBTIBCMU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 454.54, ALogP 4.77, HBA 5, HBD 1, PSA 63.93, QED 0.45
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3ccc(C(=O)O)cc3)CC2)c2ccccc21
InChIKey: ONLRIYBCDNTLSC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 436.55, ALogP 4.63, HBA 5, HBD 1, PSA 63.93, QED 0.47
Compound (SMILES): COc1ccc(CN2CCC(c3cn(Cc4cccs4)c4cc(F)ccc34)CC2)cc1C(=O)O
InChIKey: PNWBYHPBHNVEKU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 478.59, ALogP 5.98, HBA 5, HBD 1, PSA 54.7, QED 0.36
Compound (SMILES): Nc1nc(N2CCN3CCC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: QEMYZPCGEHEJTN-JTQLQIEISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 326.36, ALogP 0.65, HBA 9, HBD 1, PSA 101.61, QED 0.73
Compound (SMILES): CC(Oc1ccccc1-c1ccccc1)C1=NCCO1
InChIKey: LMLZJQGDSZOQMG-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 267.33, ALogP 3.55, HBA 3, HBD 0, PSA 30.82, QED 0.85
Compound (SMILES): CC(Oc1ccccc1-c1ccccc1)C1=NCCS1
InChIKey: LTDPDISPKAJTKJ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 283.4, ALogP 4.27, HBA 3, HBD 0, PSA 21.59, QED 0.84
Compound (SMILES): CC(Oc1ccccc1-c1ccccc1)C1=NCCC1
InChIKey: XTQYZOCQEJTIQI-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 265.36, ALogP 4.36, HBA 2, HBD 0, PSA 21.59, QED 0.8
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2ccc(F)cc21
InChIKey: BVRIYQUZSCWOSG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 454.54, ALogP 4.77, HBA 5, HBD 1, PSA 63.93, QED 0.45
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2cc(Br)ccc21
InChIKey: XADGZRXEEIMQPN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 515.45, ALogP 5.4, HBA 5, HBD 1, PSA 63.93, QED 0.37
Compound (SMILES): CCOCCn1cc(C2CCN(Cc3ccccc3C(=O)O)CC2)c2ccccc21
InChIKey: WDWGPVKQXKUYMD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 406.53, ALogP 4.76, HBA 4, HBD 1, PSA 54.7, QED 0.55
Compound (SMILES): O=C(O)c1cccc(CN2CCC(c3cn(Cc4ccco4)c4ccccc34)CC2)c1
InChIKey: ZZMRJEDGNAGSCT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 414.51, ALogP 5.36, HBA 4, HBD 1, PSA 58.61, QED 0.46
Compound (SMILES): O=C(O)c1cccc(CN2CCC(c3cn(Cc4cccs4)c4ccccc34)CC2)c1
InChIKey: IZCYYVKHBBLUDY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 430.57, ALogP 5.83, HBA 4, HBD 1, PSA 45.47, QED 0.42
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2cccc(Br)c21
InChIKey: QWQRGXJHFQEOOM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 515.45, ALogP 5.4, HBA 5, HBD 1, PSA 63.93, QED 0.37
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2cccc(C)c21
InChIKey: WIQGPOWORKUTND-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 450.58, ALogP 4.94, HBA 5, HBD 1, PSA 63.93, QED 0.44
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1
InChIKey: KRJQQXQOPZJOSC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 2637 nM (pChEMBL 5.579999923706055)
Descriptors: MW 442.54, ALogP 2.4, HBA 6, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): COc1ccc(CN2CCC(c3cn(Cc4ccoc4)c4cc(F)ccc34)CC2)cc1C(=O)O
InChIKey: PLADVISFXRAPMA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 462.52, ALogP 5.51, HBA 5, HBD 1, PSA 67.84, QED 0.39
Compound (SMILES): CCCCCCC(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: VMCQYTNLTZJCIG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 329.42, ALogP 2.31, HBA 5, HBD 2, PSA 92.7, QED 0.41
Compound (SMILES): CC#CCOc1ccc(SC(CCCCCC)C(=O)NO)cc1
InChIKey: HIBWRSXXRMHOLM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.47, ALogP 4.03, HBA 4, HBD 2, PSA 58.56, QED 0.22
Compound (SMILES): CC#CCOc1ccc([S+]([O-])C(CCCCCC)C(=O)NO)cc1
InChIKey: RBRFAUFMZOIMMS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 351.47, ALogP 3.04, HBA 4, HBD 2, PSA 81.62, QED 0.22
Compound (SMILES): C#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIKey: SEFCVQRMTNTWJO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 507.41, ALogP 2.78, HBA 6, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2ccc(C(F)(F)F)cc21
InChIKey: CDOSJOMPTRDTHQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 504.55, ALogP 5.65, HBA 5, HBD 1, PSA 63.93, QED 0.36
Compound (SMILES): C#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1
InChIKey: XAUUSUAZNMIGRK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 428.51, ALogP 2.01, HBA 6, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): CCOCCn1cc(C2CCN(Cc3ccccc3OCC(=O)O)CC2)c2ccccc21
InChIKey: QEABMFNRUQJING-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 436.55, ALogP 4.52, HBA 5, HBD 1, PSA 63.93, QED 0.47
Compound (SMILES): COc1ccc(CN2CCC(c3cn(Cc4ccc(Cl)s4)c4cc(F)ccc34)CC2)cc1C(=O)O
InChIKey: KQSXGBBQVLGKRD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 513.03, ALogP 6.63, HBA 5, HBD 1, PSA 54.7, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(CCCCCC)C(=O)NO)cc1
InChIKey: TXIMSNHHNJBLTN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.47, ALogP 2.71, HBA 5, HBD 2, PSA 92.7, QED 0.29
Compound (SMILES): CC#CCOc1ccc(SC(C(=O)NO)C(C)C)cc1
InChIKey: JUKIJVGLFPZICB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.39, ALogP 2.71, HBA 4, HBD 2, PSA 58.56, QED 0.37
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3cccc(F)c3C(=O)O)CC2)c2ccccc21
InChIKey: FGOSLGBBJZIYHE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 454.54, ALogP 4.77, HBA 5, HBD 1, PSA 63.93, QED 0.45
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIKey: MNQFMKHWJNOSIX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 3372 nM (pChEMBL 5.46999979019165)
Descriptors: MW 521.43, ALogP 3.17, HBA 6, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): Nc1nc(N2CCN3CCCCC3C2)cc2nc(-c3ccco3)nn12
InChIKey: NNJCLZSWRSXCMM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 339.4, ALogP 1.64, HBA 8, HBD 1, PSA 88.72, QED 0.76
Compound (SMILES): CCOCCn1cc(C2CCN(Cc3cccc(OCC(=O)O)c3)CC2)c2ccccc21
InChIKey: JZRHKTJJMJCAGM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 436.55, ALogP 4.52, HBA 5, HBD 1, PSA 63.93, QED 0.47
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C(C)C)cc1
InChIKey: KTMMYBDZBIJPLY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 5141 nM (pChEMBL 5.289999961853027)
Descriptors: MW 325.39, ALogP 1.39, HBA 5, HBD 2, PSA 92.7, QED 0.47
Compound (SMILES): CC#CCOc1ccc(SC(C(=O)NO)c2ccccc2)cc1
InChIKey: CDIBBFPULKXHGN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.41, ALogP 3.43, HBA 4, HBD 2, PSA 58.56, QED 0.37
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3c(Br)cc(Br)cc3C(=O)O)CC2)c2ccccc21
InChIKey: FAWAGJVGOIPRSX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 594.34, ALogP 6.16, HBA 5, HBD 1, PSA 63.93, QED 0.29
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3ccc(C)cc3C(=O)O)CC2)c2ccccc21
InChIKey: XUYOZHRTHKAKTL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 450.58, ALogP 4.94, HBA 5, HBD 1, PSA 63.93, QED 0.44
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(OC)cc3)CC2)cc1
InChIKey: QFAMXNMLWJDJPV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 2573 nM (pChEMBL 5.590000152587891)
Descriptors: MW 472.56, ALogP 2.41, HBA 7, HBD 2, PSA 105.17, QED 0.35
Compound (SMILES): Nc1cc(N2CCN3CCCCC3C2)nc2nc(-c3ccco3)nn12
InChIKey: LNDBFNCGBUWYHT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 339.4, ALogP 1.64, HBA 8, HBD 1, PSA 88.72, QED 0.76
Compound (SMILES): COc1ccc(CN2CCC(c3cn(Cc4cccs4)c4ccccc34)CC2)cc1C(=O)O
InChIKey: ZERWJGDOIKPLKM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 460.6, ALogP 5.84, HBA 5, HBD 1, PSA 54.7, QED 0.38
Compound (SMILES): Nc1cc(N2CCN3CCC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: GHFKWFDVWIFPQJ-NSHDSACASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 325.38, ALogP 1.25, HBA 8, HBD 1, PSA 88.72, QED 0.76
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3ccc(C(C)=O)cc3C(=O)O)CC2)c2ccccc21
InChIKey: UXOIIHIYVLNWQF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 478.59, ALogP 4.84, HBA 6, HBD 1, PSA 81, QED 0.31
Compound (SMILES): CCC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIKey: XMAZUULAIZPAJR-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 535.46, ALogP 3.56, HBA 6, HBD 2, PSA 95.94, QED 0.32
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIKey: MWQQOCVRFAKHSC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 476.98, ALogP 3.06, HBA 6, HBD 2, PSA 95.94, QED 0.36
Compound (SMILES): CCOCCn1cc(C2CCN(Cc3ccc(OCC(=O)O)cc3)CC2)c2ccccc21
InChIKey: SKBJEXJAGCSGRL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 436.55, ALogP 4.52, HBA 5, HBD 1, PSA 63.93, QED 0.47
Compound (SMILES): Nc1nc(N2C[C@@H]3CCCN3C[C@@H]2Cc2ccccc2)nc2nc(-c3ccco3)nn12
InChIKey: PPJDAMZDKYHOPV-IRXDYDNUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 416.49, ALogP 2.26, HBA 9, HBD 1, PSA 101.61, QED 0.54
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)c2ccccc2)cc1
InChIKey: XWQYRXPGPDOWAJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 4567 nM (pChEMBL 5.340000152587891)
Descriptors: MW 359.4, ALogP 2.11, HBA 5, HBD 2, PSA 92.7, QED 0.47
Compound (SMILES): CC#CCOc1ccc(SC(C(=O)NO)c2ccc(OC)cc2)cc1
InChIKey: VEMPUXZNKSUVFD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.43, ALogP 3.44, HBA 5, HBD 2, PSA 67.79, QED 0.34
Compound (SMILES): COCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2ccccc21
InChIKey: LVAJRQDSXRFOTR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 422.53, ALogP 4.24, HBA 5, HBD 1, PSA 63.93, QED 0.56
Compound (SMILES): COCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2ccc(F)cc21
InChIKey: DDRDBIHCGXAAID-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 440.52, ALogP 4.38, HBA 5, HBD 1, PSA 63.93, QED 0.53
Compound (SMILES): CCCCCC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIKey: WGANCLOVDGTTMN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 577.54, ALogP 4.73, HBA 6, HBD 2, PSA 95.94, QED 0.18
Compound (SMILES): CCOCCn1cc(C2CCN(Cc3ccc(F)c(C(=O)O)c3)CC2)c2ccccc21
InChIKey: WTIORDULYOQUBE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 424.52, ALogP 4.89, HBA 4, HBD 1, PSA 54.7, QED 0.52
Compound (SMILES): C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(OS(=O)(=O)Cc2ccccc2)c1)c1ccc(F)cc1
InChIKey: UUMRCVIXZFKZAU-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by electrochemiluminescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 571.67, ALogP 3.85, HBA 7, HBD 3, PSA 136.82, QED 0.19
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)c2ccc(OC)cc2)cc1
InChIKey: NOIOOWNKXMUESY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.43, ALogP 2.12, HBA 6, HBD 2, PSA 101.93, QED 0.43
Compound (SMILES): CC#CCOc1ccc(SC(C(=O)NO)C2CCCCC2)cc1
InChIKey: ILUVAAMGYFXXGD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.45, ALogP 3.64, HBA 4, HBD 2, PSA 58.56, QED 0.36
Compound (SMILES): O=C(O)c1ccccc1OCCN1CCC(c2cn(CC3CC3)c3ccccc23)CC1
InChIKey: VBXUDFDAMGGOQA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 418.54, ALogP 5.01, HBA 4, HBD 1, PSA 54.7, QED 0.56
Compound (SMILES): CCOCCn1cc(C2CCN(Cc3cc(C(=O)O)ccc3Br)CC2)c2ccccc21
InChIKey: RPSZKBDNKHVSEN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 485.42, ALogP 5.52, HBA 4, HBD 1, PSA 54.7, QED 0.43
Compound (SMILES): CC(Oc1ccccc1-c1ccccn1)C1=NCCN1
InChIKey: WRRWKIRSGSSXLV-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 267.33, ALogP 2.52, HBA 4, HBD 1, PSA 46.51, QED 0.93
Compound (SMILES): CC(Oc1ccccc1-c1cccnc1)C1=NCCN1
InChIKey: AFWQDDUMQAQVSC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human adrenergic alpha-2A receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 267.33, ALogP 2.52, HBA 4, HBD 1, PSA 46.51, QED 0.93
Compound (SMILES): CC(Oc1ccccc1-c1ccncc1)C1=NCCN1
InChIKey: DPCJPADNVXIGHH-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 267.33, ALogP 2.52, HBA 4, HBD 1, PSA 46.51, QED 0.93
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCCCC2)cc1
InChIKey: MKEVHBFZBURDHJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.45, ALogP 2.32, HBA 5, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCOCC2)cc1
InChIKey: IWSABXACJQMTBL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.42, ALogP 1.16, HBA 6, HBD 2, PSA 101.93, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1OCCN1CCC(c2cn(CC3CC3)c3cc(F)ccc23)CC1
InChIKey: PKDGHGYNWFKPAF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 436.53, ALogP 5.15, HBA 4, HBD 1, PSA 54.7, QED 0.53
Compound (SMILES): C=CCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2ccccc21
InChIKey: KTEZZEXASTZNJG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 404.51, ALogP 4.78, HBA 4, HBD 1, PSA 54.7, QED 0.55