lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16644
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13554
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2B
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IGF1R
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PF2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK22B
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BTK
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK2
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2D
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK13
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRC
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK2
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT4
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK4
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWU1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2L6
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of GST-tagged human recombinant c-src using biotinylated peptide as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL using EAIYAAPFAKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human FYN using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human KIT using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1318 nM (pChEMBL 5.880000114440918)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 9318 nM (pChEMBL 5.03000020980835)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFRalpha using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of C-terminal His-tagged full length human SRC expressed in insect cells preincubated for 20 mins using poly[Glu,Tyr]4:1 as substrate measured after 5 to 120 mins in presence of [gamma-33P]ATP by Kinome assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of human YES using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P] ATP
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of FYN (unknown origin) by cell culture based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cnnn4C)nn23)no1
InChIKey: VAJLZGPUVKNCRO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-5-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 362.35, ALogP 1.95, HBA 10, HBD 0, PSA 109.05, QED 0.48
Compound (SMILES): Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: OFFQUPKDTOZERU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: OFFQUPKDTOZERU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: OFFQUPKDTOZERU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1
InChIKey: WVZSEUPGUDIELE-HTAPYJJXSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat NMDA receptor NR1F/NR2B subunit expressed in Xenopus laevis oocytes after 2 days by two-electrode voltage-clamp electrophysiological assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 339.48, ALogP 4.02, HBA 3, HBD 2, PSA 43.7, QED 0.84
Compound (SMILES): COc1cc(OC)c2cc(-c3ccncc3)cnc2c1
InChIKey: HBXDLZBPKJEWHZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor tyrosine kinase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): O=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1
InChIKey: VGDGBMXDKZEVTF-YDCWOTKKSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 = 40212 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.3, ALogP 2.23, HBA 6, HBD 1, PSA 85.38, QED 0.4
Compound (SMILES): COc1cc(OC)c2cc(-c3ccncc3)cnc2c1
InChIKey: HBXDLZBPKJEWHZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF-stimulated autophosphorylation of PDGF-receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cnnn4C)nn23)no1
InChIKey: VAJLZGPUVKNCRO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-5-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 362.35, ALogP 1.95, HBA 10, HBD 0, PSA 109.05, QED 0.48
Compound (SMILES): Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: OFFQUPKDTOZERU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: OFFQUPKDTOZERU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: OFFQUPKDTOZERU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): O=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1
InChIKey: VGDGBMXDKZEVTF-YDCWOTKKSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 = 40212 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.3, ALogP 2.23, HBA 6, HBD 1, PSA 85.38, QED 0.4
Compound (SMILES): CCOC(=O)CC(=O)Nc1cc(C)c(Oc2ccc3[nH]cc(C(C)C)c3c2)c(Cl)c1
InChIKey: MCZLDBVNJQOVHP-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 428.92, ALogP 5.94, HBA 4, HBD 2, PSA 80.42, QED 0.36
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C(F)(F)F)c(Oc2ccc3[nH]cc(Cc4ccc(F)cc4)c3c2)c(C(F)(F)F)c1
InChIKey: CUJAIIHOMNKWBB-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 568.44, ALogP 7.23, HBA 4, HBD 2, PSA 80.42, QED 0.15
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccccc3F)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: ICCZTDHQUXGJEO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 416.41, ALogP 1.71, HBA 7, HBD 2, PSA 116.95, QED 0.38
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccccc3C)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: BRYABXWERJYEAH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 412.44, ALogP 1.88, HBA 7, HBD 2, PSA 116.95, QED 0.39
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nnco4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: ZTJUBPXNBSLSGL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 466.45, ALogP 1.63, HBA 10, HBD 2, PSA 155.87, QED 0.27
Compound (SMILES): Cc1cc(C[C@H](N)C(=O)O)cc(I)c1Oc1ccc(O)c(I)c1
InChIKey: RWDZYQIFPJJBHE-ZDUSSCGKSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 539.11, ALogP 3.66, HBA 4, HBD 3, PSA 92.78, QED 0.51
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4cn[nH]c4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: TUUOOTOFTLPOMW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 464.48, ALogP 1.97, HBA 8, HBD 3, PSA 145.63, QED 0.25
Compound (SMILES): Cc1ccccc1N1C(=O)c2c(C)nc3ccc(Br)cc3c2C1=O
InChIKey: MYCILVXGXKNCJN-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration measured against caspase-3
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 381.23, ALogP 4.41, HBA 3, HBD 0, PSA 50.27, QED 0.59
Compound (SMILES): CCc1cc(Nc2nc(O)c3c(ncn3CCCCCO)n2)ccc1C
InChIKey: CYRAVHRZUZUKHJ-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory constant against DNA polymerases IIIC produced by Bacillus subtilis; (a)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 355.44, ALogP 3.31, HBA 7, HBD 3, PSA 96.09, QED 0.54
Compound (SMILES): Oc1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2ncnc1-2
InChIKey: JSCNOJMNXGDROK-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory constant against DNA polymerases IIIC produced by Bacillus subtilis; (a)
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 310.14, ALogP 2.93, HBA 5, HBD 3, PSA 86.72, QED 0.69
Compound (SMILES): CCOC(=O)c1sc(Nc2nc(NCc3ccc(OC)c(OC)c3)c3c(ncn3CC)n2)nc1C
InChIKey: YZDFSMNCHWAREF-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of Phosphodiesterase 2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 497.58, ALogP 4.16, HBA 12, HBD 2, PSA 125.31, QED 0.31
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(Cl)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: BGEFVHSKSARWDE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 432.86, ALogP 2.23, HBA 7, HBD 2, PSA 116.95, QED 0.37
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C(=O)NC)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: ASSONXJFMGBTAQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 455.47, ALogP 0.94, HBA 8, HBD 3, PSA 146.05, QED 0.29
Compound (SMILES): O=C1COc2ccc(OC3CCN(CCOc4nccc5ccccc45)CC3)cc2N1
InChIKey: ZHIHUSUXDHFPBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean negative logarithim of binding affinity was measured for the human 5-hydroxytryptamine 1A receptor; n>/=3
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.48, ALogP 3.49, HBA 6, HBD 1, PSA 72.92, QED 0.66
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C(F)(F)F)c(Oc2ccc3[nH]cc(-c4ccc(F)cc4)c3c2)c(C(F)(F)F)c1
InChIKey: XRFORNUMTWEKAE-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 554.42, ALogP 7.31, HBA 4, HBD 2, PSA 80.42, QED 0.15
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-n4cnnc4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: KSGNBXMXFPLVKJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 465.47, ALogP 1.16, HBA 10, HBD 2, PSA 147.66, QED 0.27
Compound (SMILES): Cc1ccccc1N1C(=O)c2c(C)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O
InChIKey: SFKADFFMDQELSQ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration measured against caspase-3
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 451.5, ALogP 2.67, HBA 6, HBD 0, PSA 96.88, QED 0.57
Compound (SMILES): OCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: SIJYBMLNZYHCPV-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory constant against DNA polymerases IIIC produced by Bacillus subtilis; (a)
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 382.25, ALogP 3.22, HBA 7, HBD 3, PSA 96.09, QED 0.54
Compound (SMILES): COc1ccc(Br)cc1[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: FCGZMASXHZATJF-SAQVGAHLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against recombinant human Caspase-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 593.54, ALogP 4.16, HBA 6, HBD 3, PSA 121.8, QED 0.3
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3cccc(Cl)c3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: HYDHEJPXRHGPLP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 432.86, ALogP 2.23, HBA 7, HBD 2, PSA 116.95, QED 0.37
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C(=O)N(C)C)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: UCAWMWVVLBTIHU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 469.49, ALogP 1.28, HBA 8, HBD 2, PSA 137.26, QED 0.32
Compound (SMILES): OCCCCn1cnc2c(O)nc(NCc3ccc(Cl)c(Cl)c3)nc21
InChIKey: MXZSROXOTCJLTP-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34623
Assay: Inhibitory constant against DNA polymerases IIIE from Bacillus subtilis; (a)
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 382.25, ALogP 3.22, HBA 7, HBD 3, PSA 96.09, QED 0.54
Compound (SMILES): COc1ccc(Br)cc1[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)C(C)C
InChIKey: FMVVULCHYLACOQ-FDJWOJMMSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against recombinant human Caspase-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 621.59, ALogP 4.8, HBA 6, HBD 3, PSA 121.8, QED 0.26
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C(F)(F)F)c(Oc2ccc3[nH]cc(Oc4ccc(F)cc4)c3c2)c(C(F)(F)F)c1
InChIKey: CKBXMCXLZQCZRG-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 570.42, ALogP 7.43, HBA 5, HBD 2, PSA 89.65, QED 0.14
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C4NC=NN4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: YTQZUTBYXGOMDQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 467.48, ALogP 0.71, HBA 10, HBD 4, PSA 153.37, QED 0.24
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)O)cc2c2c1C(=O)N(c1c(C)nn(C)c1C)C2=O.c1ccncc1
InChIKey: IERCFOOJZVROGZ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration measured against caspase-3
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 479.52
Compound (SMILES): O=C1COc2ccc(OC3CCN(CCOc4ccnc5ccccc45)CC3)cc2N1
InChIKey: HHEWMTDHKHKGPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean negative logarithim of binding affinity was measured for the human 5-hydroxytryptamine 1A receptor; n>/=3
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 419.48, ALogP 3.49, HBA 6, HBD 1, PSA 72.92, QED 0.66
Compound (SMILES): CCN(CC)c1ccc(NC(=O)C2(N(C)C(=O)OCC(C)C)CCc3cccc(OC)c3C2)cc1
InChIKey: KKCWWVHNSBBMSH-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to GHSR
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 481.64, ALogP 5.13, HBA 5, HBD 1, PSA 71.11, QED 0.54
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccccc3Cl)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: KOKCTGWRLDNNGZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 432.86, ALogP 2.23, HBA 7, HBD 2, PSA 116.95, QED 0.37
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C(=O)O)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: AHZYHNGWSULLBY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 442.42, ALogP 1.27, HBA 8, HBD 3, PSA 154.25, QED 0.3
Compound (SMILES): CCOCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: HGCZKHBKYSHNCZ-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory constant against DNA polymerases IIIC produced by Bacillus subtilis; (a)
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 382.25, ALogP 3.49, HBA 7, HBD 2, PSA 85.09, QED 0.61
Compound (SMILES): CC(NC1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: NKVAOVHVGQNSIX-CVZNUHMCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-4 receptor
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 629.25, ALogP 3.83, HBA 6, HBD 4, PSA 88.74, QED 0.29
Compound (SMILES): CC(NC1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2(N)CCc3ccccc32)CC1
InChIKey: QTUAHMLSKYOMMA-QUYPYAKJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells using [125I]NDP-MSH
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 629.25, ALogP 3.92, HBA 6, HBD 4, PSA 102.73, QED 0.29
Compound (SMILES): CC(NC1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2(N)Cc3ccccc3C2)CC1
InChIKey: DHZMSCBRESVQNW-AIFCULIESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells using [125I]NDP-MSH
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 629.25, ALogP 3.62, HBA 6, HBD 4, PSA 102.73, QED 0.29
Compound (SMILES): CC(NC1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C(N)C2CCc3ccccc32)CC1
InChIKey: LPXCUBHJKBBROC-AVIGHWSGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells using [125I]NDP-MSH
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 643.28, ALogP 4.18, HBA 6, HBD 4, PSA 102.73, QED 0.26
Compound (SMILES): CC(NC1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2(N)CCc3ccccc3C2)CC1
InChIKey: SCQCUIDAIVTNEN-YWFOEOELSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells using [125I]NDP-MSH
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 643.28, ALogP 4.01, HBA 6, HBD 4, PSA 102.73, QED 0.28
Compound (SMILES): CC(NC1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2NCCc3ccccc32)CC1
InChIKey: IQEGHBZHMJPPPE-HHVGGRFMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells using [125I]NDP-MSH
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 643.28, ALogP 4.4, HBA 6, HBD 4, PSA 88.74, QED 0.26
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: LRDLFKVCAQLFQM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.52, ALogP 3.37, HBA 7, HBD 2, PSA 75.08, QED 0.69
Compound (SMILES): CCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)c1cc(Br)ccc1OC
InChIKey: IDLVJTHDMSCUEV-ZYVVXELTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against recombinant human Caspase-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 621.59, ALogP 4.94, HBA 6, HBD 3, PSA 121.8, QED 0.24
Compound (SMILES): CC(NC1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C(N)Cc2ccccc2)CC1
InChIKey: IKHVFEMXTMVXNG-NYQIEFAASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells using [125I]NDP-MSH
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 617.24, ALogP 3.69, HBA 6, HBD 4, PSA 102.73, QED 0.26
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C)c(Cc2ccc3[nH]cc(C(C)C)c3c2)c(C)c1
InChIKey: BFROGPXPXVXAGH-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 392.5, ALogP 5, HBA 3, HBD 2, PSA 71.19, QED 0.47
Compound (SMILES): COc1ccc(Br)cc1[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: CDRQBRTVVRGMIK-UFRMOSHKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against recombinant human Caspase-1
Measurement: IC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 669.64, ALogP 5.39, HBA 6, HBD 3, PSA 121.8, QED 0.19
Compound (SMILES): CC1(Oc2ccc(Cl)cc2)C(=O)NC(=O)NC1=O
InChIKey: YQOQYXIGUJZYGD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 268.66, ALogP 0.84, HBA 4, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): CCOCCn1cnc2c(O)nc(NCc3ccc(Cl)c(Cl)c3)nc21
InChIKey: NSXJCVSKJPJQKE-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34623
Assay: Inhibitory constant against DNA polymerases IIIE from Bacillus subtilis; (a)
Measurement: Ki = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 382.25, ALogP 3.49, HBA 7, HBD 2, PSA 85.09, QED 0.61
Compound (SMILES): CC(NC1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C(N)Cc2ccccn2)CC1
InChIKey: DVKVPUUOBURZAC-KGWFTRJMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells using [125I]NDP-MSH
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 618.23, ALogP 3.08, HBA 7, HBD 4, PSA 115.62, QED 0.26
Compound (SMILES): Cc1nc2ccc(Br)cc2c2c1C(=O)N(c1c(C)nn(C)c1C)C2=O
InChIKey: BDSOZOJTMBFQBY-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration measured against caspase-3
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 399.25, ALogP 3.46, HBA 5, HBD 0, PSA 68.09, QED 0.59
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)O)cc2c2c1C(=O)N(c1c(C)nn(C)c1C)C2=O
InChIKey: ZUTJYMVGCIDKBY-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration measured against caspase-3
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 400.42, ALogP 1.94, HBA 7, HBD 1, PSA 122.46, QED 0.52
Compound (SMILES): O=C1COc2ccc(OC3CCN(CCOc4cccc5cccnc45)CC3)cc2N1
InChIKey: FYVYIVJIGKTOMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean negative logarithim of binding affinity was measured for the human 5-hydroxytryptamine 1A receptor; n>/=3
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 419.48, ALogP 3.49, HBA 6, HBD 1, PSA 72.92, QED 0.66
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(Cl)c(Oc2ccc3[nH]ccc3c2)c(Cl)c1
InChIKey: PPAKXZJQONERAX-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 393.23, ALogP 4.77, HBA 4, HBD 2, PSA 80.42, QED 0.49
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: OCENTDLFDAKGHV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 412.44, ALogP 1.88, HBA 7, HBD 2, PSA 116.95, QED 0.39
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: FCGHMWYAKRLIIN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 465.46, ALogP 2.23, HBA 9, HBD 2, PSA 142.98, QED 0.28
Compound (SMILES): CC(NC1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C(N)Cc2cccnc2)CC1
InChIKey: BBEOTSQQEUXWMQ-KGWFTRJMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells using [125I]NDP-MSH
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 618.23, ALogP 3.08, HBA 7, HBD 4, PSA 115.62, QED 0.26
Compound (SMILES): CC(NC1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C(N)c2ccccc2)CC1
InChIKey: FSKFKMCMKZGDFB-QJCXWKBBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells using [125I]NDP-MSH
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 603.21, ALogP 3.82, HBA 6, HBD 4, PSA 102.73, QED 0.28
Compound (SMILES): CC(NC1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CCc2ccccc2)CC1
InChIKey: AGLVBYARDIXEPC-AKLHMHDGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells using [125I]NDP-MSH
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 602.22, ALogP 4.75, HBA 5, HBD 3, PSA 76.71, QED 0.3
Compound (SMILES): CC(NC1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)Cc2ccccc2)CC1
InChIKey: OTQHQYHEJTZPAP-RQAPJLMPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells using [125I]NDP-MSH
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 588.2, ALogP 4.36, HBA 5, HBD 3, PSA 76.71, QED 0.33
Compound (SMILES): CC(NC1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cnc3ccccc3c2)CC1
InChIKey: NHZYDUWLLZYUEJ-ZVHXTAQDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells using [125I]NDP-MSH
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 625.22, ALogP 4.98, HBA 6, HBD 3, PSA 89.6, QED 0.24
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C(F)(F)F)c(Oc2ccc3[nH]ccc3c2)c(C(F)(F)F)c1
InChIKey: ATKBBGHNNAWMQA-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 460.33, ALogP 5.5, HBA 4, HBD 2, PSA 80.42, QED 0.31
Compound (SMILES): CC(C)c1c[nH]c2ccc(Oc3c(C(F)(F)F)cc(CCC(=O)O)cc3C(F)(F)F)cc12
InChIKey: NMTUNXAZFPBDHE-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 459.39, ALogP 7.14, HBA 2, HBD 2, PSA 62.32, QED 0.39
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)[O-])cc2c2c1C(=O)N(c1c(C)nn(C)c1C)C2=O.[Na+]
InChIKey: HRWBTWYIVJKPGG-UHFFFAOYSA-M
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration measured against caspase-3
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 400.42, ALogP 1.94, HBA 7, HBD 1, PSA 122.46, QED 0.52
Compound (SMILES): C#CC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)c1cc(Br)ccc1OC
InChIKey: WCKOPJZBWUAFCU-ZYVVXELTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against recombinant human Caspase-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 617.56, ALogP 4.17, HBA 6, HBD 3, PSA 121.8, QED 0.26
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc3[nH]cc(C(C)C)c3c2)c(Cl)c1
InChIKey: WSTUKPKFASCSPC-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.89, ALogP 5.55, HBA 4, HBD 2, PSA 80.42, QED 0.42
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc3[nH]ccc3c2)c(C)c1
InChIKey: WFIFQXBGMJBOLB-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 352.39, ALogP 4.08, HBA 4, HBD 2, PSA 80.42, QED 0.55
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc3[nH]cc(C)c3c2)c(C)c1
InChIKey: RWEKLGLVVRRTRA-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 366.42, ALogP 4.39, HBA 4, HBD 2, PSA 80.42, QED 0.53
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4cocn4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: YHSMTPXGPORQER-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 465.46, ALogP 2.23, HBA 9, HBD 2, PSA 142.98, QED 0.28
Compound (SMILES): CC(C)c1c[nH]c2ccc(Oc3c(C(F)(F)F)cc(/C=C/C(=O)O)cc3C(F)(F)F)cc12
InChIKey: ZOZISPMEYNRQNA-ZZXKWVIFSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 457.37, ALogP 7.22, HBA 2, HBD 2, PSA 62.32, QED 0.31
Compound (SMILES): COC(=O)C(=O)Nc1cc(Cl)c(Oc2ccc3[nH]cc(C(C)C)c3c2)c(Cl)c1
InChIKey: CCTYHQGZHMQRSN-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 421.28, ALogP 5.5, HBA 4, HBD 2, PSA 80.42, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(NC(=O)C2(NC(=O)OCC(C)C)CCc3ccccc3C2)cc1
InChIKey: YCQODYDMUXEBFQ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to GHSR
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 437.58, ALogP 4.78, HBA 4, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): COc1cccc(-c2csc3nc(SCC(=O)NN)n(-c4cccc(F)c4)c(=O)c23)c1
InChIKey: GLANWBZVBSYVPO-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 456.52, ALogP 3.34, HBA 8, HBD 2, PSA 99.24, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)C1(O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: NQTVJXXFQHKABQ-YJBOKZPZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against recombinant human Caspase-1
Measurement: IC50 = 9590 nM (pChEMBL 5.019999980926514)
Descriptors: MW 436.53, ALogP 1.11, HBA 6, HBD 4, PSA 132.8, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](O)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: WSQQNURYWZYILE-AJSBUHFISA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against recombinant human Caspase-1
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 486.59, ALogP 2.32, HBA 6, HBD 4, PSA 132.8, QED 0.34
Compound (SMILES): COC(=O)CN1C(=O)c2c(C)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O
InChIKey: CQINRWDKHIPMBY-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration measured against caspase-3
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 433.44, ALogP 0.33, HBA 8, HBD 0, PSA 123.18, QED 0.5
Compound (SMILES): O=C(CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1-c1ccc(F)cc1)NO
InChIKey: OJWGPCKWSZZFFY-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 445.47, ALogP 3.99, HBA 7, HBD 2, PSA 84.22, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)[C@H]1CCCN1C#N
InChIKey: BFXLWVDZNFZGJO-MRVPVSSYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against human cathepsin K using 10 uM Cbz-Phe-Arg-AMC
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 196.25, ALogP 1.27, HBA 4, HBD 0, PSA 53.33, QED 0.47
Compound (SMILES): NNC(=O)CSc1nc2ccc(-c3ccccc3)cc2c(=O)n1-c1cccc(F)c1
InChIKey: HPAOOBFRIGSWCP-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase was determined using full progress curves
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 420.47, ALogP 3.27, HBA 6, HBD 2, PSA 90.01, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CCCCC1)C(=O)NC1CCN(C#N)C1
InChIKey: OKLPVFARCIJZFH-DJNXLDHESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against human cathepsin K using 10 uM Cbz-Phe-Arg-AMC
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 364.49, ALogP 2.38, HBA 5, HBD 2, PSA 94.46, QED 0.68