lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCCCn1c([S+]([O-])c2cccc(OC)c2)nc2c(N)ncnc21
InChIKey: IFLJZWIYZHTUMC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 355.42, ALogP 2, HBA 7, HBD 1, PSA 101.91, QED 0.41
Compound (SMILES): CCCCC(=O)C(C)=O
InChIKey: FJPGAMCQJNLTJC-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 128.17, ALogP 1.33, HBA 2, HBD 0, PSA 34.14, QED 0.54
Compound (SMILES): O=C1CCCCC1=O
InChIKey: OILAIQUEIWYQPH-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 112.13, ALogP 0.7, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): O=C1CCCC(=O)C1
InChIKey: HJSLFCCWAKVHIW-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 112.13, ALogP 0.7, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): CC1CCCC(=O)C1=O
InChIKey: JDXJKLGWPNXSHL-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 126.16, ALogP 0.94, HBA 2, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): C#CCCCn1c(Sc2ccccc2CO)nc2c(N)ncnc21
InChIKey: UHLGRKPZDRDVNY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.42, ALogP 2.47, HBA 7, HBD 2, PSA 89.85, QED 0.53
Compound (SMILES): C#CCCCn1c(Sc2ccccc2Cl)nc2c(N)ncnc21
InChIKey: JHZBOIPSJMFFLE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.84, ALogP 3.63, HBA 6, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): COc1ccc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: BPCUJJZSYCFDGW-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Binding affinity towards Farnesyl diphosphate synthase from leishmania major
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 313.14, ALogP -1.65, HBA 5, HBD 4, PSA 151.23, QED 0.37
Compound (SMILES): O=C(C(=O)c1cc(Br)ccc1O)c1cc(Br)ccc1O
InChIKey: AAOYLOCWJSLLJU-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 400.02, ALogP 3.69, HBA 4, HBD 2, PSA 74.6, QED 0.61
Compound (SMILES): O=S(=O)(Cc1ccccc1)c1ccccc1
InChIKey: FABCMLOTUSCWOR-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 232.3, ALogP 2.66, HBA 2, HBD 0, PSA 34.14, QED 0.81
Compound (SMILES): [O-][S+](Cc1ccccc1)Cc1ccccc1
InChIKey: HTMQZWFSTJVJEQ-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 230.33, ALogP 3.14, HBA 1, HBD 0, PSA 23.06, QED 0.74
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccccc2)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: AVWXVFNJXMOFEK-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) using GnRH peptide as radioligand
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 483.47, ALogP 4.58, HBA 5, HBD 1, PSA 70.02, QED 0.41
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3ccc(Cl)cc3s2)c2ccccc21
InChIKey: QEZMOSMYZHVULB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 356.83, ALogP 4.58, HBA 4, HBD 1, PSA 55.12, QED 0.58
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2cccc(O)c2F)cn(Cc2c(F)cccc2F)c1=O)c1ccccc1
InChIKey: MLXDVFHSAJLTKW-NRFANRHFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) using GnRH peptide as radioligand
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 467.45, ALogP 3.55, HBA 6, HBD 2, PSA 90.25, QED 0.45
Compound (SMILES): COc1ccc(C(=O)C(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIKey: QXCBKMMPXQYFNB-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 360.28, ALogP 2.59, HBA 8, HBD 0, PSA 138.88, QED 0.32
Compound (SMILES): CN(C)c1ccc(C(=O)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: AVFUVYIDYFXFSX-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 296.37, ALogP 2.88, HBA 4, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): Nc1[nH]cnc2nc(Sc3cc(C(F)(F)F)ccc3Cl)nc1-2
InChIKey: PWFXJXJBXGXQCC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 90700 nM (pChEMBL 4.039999961853027)
Descriptors: MW 345.74, ALogP 3.71, HBA 5, HBD 2, PSA 80.48, QED 0.74
Compound (SMILES): O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: NYCBYBDDECLFPE-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 368.02, ALogP 4.28, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): O=C(C(=O)c1cc(F)cc(F)c1)c1cc(F)cc(F)c1
InChIKey: ZDXXQKFXZDPNLI-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 282.19, ALogP 3.31, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): O=P([O-])(O)C(O)(C[n+]1cccc(-c2ccc([O-])cc2)c1)P(=O)(O)O.[Na+]
InChIKey: IWWGZSSGUGCJQG-UHFFFAOYSA-M
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Binding affinity towards Farnesyl diphosphate synthase from leishmania major
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 375.21, ALogP -0.28, HBA 5, HBD 5, PSA 162.23, QED 0.35
Compound (SMILES): COc1cccc([S+]([O-])c2nc3c(N)ncnc3n2CCOC(C)C)c1
InChIKey: VYMNYUOAXXFCKF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 375.45, ALogP 2.01, HBA 8, HBD 1, PSA 111.14, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIKey: QKFICTUTRIMBEX-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 224.26, ALogP 3.06, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccc(C)cc2)cc1
InChIKey: BCWCEHMHCDCJAD-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 238.29, ALogP 3.37, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2)nc2c(N)nc(F)nc21
InChIKey: RAZZSHNPYLVQKZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 417.47, ALogP 3.14, HBA 9, HBD 1, PSA 97.31, QED 0.34
Compound (SMILES): C#CCCCn1c(S(=O)(=O)c2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21
InChIKey: QCCUXARSTIGMJB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.47, ALogP 1.68, HBA 10, HBD 1, PSA 131.45, QED 0.42
Compound (SMILES): COc1ccc(C(=O)n2c(C)c(Cc3cccc(OCC#N)c3)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: XZAJIYHJMAFTGB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human peroxisome proliferator activated receptor gamma binding
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 494.47, ALogP 6.04, HBA 6, HBD 0, PSA 73.48, QED 0.31
Compound (SMILES): COc1ccc(-c2nn3c(=O)[nH]c4ccc(Cl)cc4n3c2=O)cc1
InChIKey: ZRRVSALMQDOQAX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A receptor alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 342.74, ALogP 1.96, HBA 6, HBD 1, PSA 80.87, QED 0.6
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)cccc3s2)c2ccccc21
InChIKey: VMWZIBFOMSVTEY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 340.38, ALogP 4.07, HBA 4, HBD 1, PSA 55.12, QED 0.61
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(Oc3ccccc3)ccc21
InChIKey: ISJXLKGPHQLSRN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 468.46, ALogP 6.14, HBA 5, HBD 1, PSA 64.35, QED 0.3
Compound (SMILES): COc1ccc(C(=O)NCC2CCN(c3cccc(C#N)c3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: LZXPPYJMLIRHNO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 538.48, ALogP 6.14, HBA 5, HBD 1, PSA 74.59, QED 0.35
Compound (SMILES): CCOc1ccc(C(=O)N2CCN(Cc3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: IIIZKJYRBVJHEI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 514.45, ALogP 5.37, HBA 5, HBD 0, PSA 54.9, QED 0.38
Compound (SMILES): CCc1ccccc1-c1ccc(C(=O)N=C(N)N)o1
InChIKey: CCKFOHBQWASBLB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 257.29, ALogP 1.92, HBA 2, HBD 2, PSA 94.61, QED 0.65
Compound (SMILES): CCOc1ccccc1-c1ccc(C(=O)N=C(N)N)o1
InChIKey: FHOFYDXQDVYNJU-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 273.29, ALogP 1.76, HBA 3, HBD 2, PSA 103.84, QED 0.65
Compound (SMILES): Cc1c(Oc2cccc(O[C@@H](C)C(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1-c1noc2cc(Cl)ccc12
InChIKey: VGORCQXXKHIAFG-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human peroxisome proliferator activated receptor gamma binding
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 546.89, ALogP 7.28, HBA 7, HBD 1, PSA 95.95, QED 0.23
Compound (SMILES): O=C(CC(=O)c1ccccc1)c1ccccc1
InChIKey: NZZIMKJIVMHWJC-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 224.26, ALogP 3.14, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: IXFPJGBNCFXKPI-IRGPPDDXSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 650.76, ALogP 3.93, HBA 12, HBD 2, PSA 171.96, QED 0.1
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: IFQUPKAISSPFTE-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 226.23, ALogP 2.62, HBA 2, HBD 1, PSA 54.37, QED 0.82
Compound (SMILES): CC(=O)CCC(=O)c1ccccc1
InChIKey: RBLXWIPBPPVLPU-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 176.22, ALogP 2.24, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): N=C(N)NC(=O)c1ccc(-c2ccc(F)cc2)o1
InChIKey: HUQOLJIBUGMBGL-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 247.23, ALogP 1.71, HBA 3, HBD 3, PSA 92.11, QED 0.56
Compound (SMILES): N=C(N)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: IYXMOLWYSLACCZ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 263.68, ALogP 2.22, HBA 3, HBD 3, PSA 92.11, QED 0.57
Compound (SMILES): Cc1cc(C)cc(-c2ccc(C(=O)N=C(N)N)o2)c1
InChIKey: XKDSBDBLVGIDSJ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 257.29, ALogP 1.98, HBA 2, HBD 2, PSA 94.61, QED 0.63
Compound (SMILES): Cc1ccc(-c2nn3c(=O)[nH]c4ccccc4n3c2=O)cc1
InChIKey: BZIBRALMCDHACX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 4400.5 nM (pChEMBL 5.360000133514404)
Descriptors: MW 292.3, ALogP 1.61, HBA 5, HBD 1, PSA 71.64, QED 0.58
Compound (SMILES): O=C(C(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1ccc(Br)c([N+](=O)[O-])c1
InChIKey: UGAZCYYFCSPXSO-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 458.02, ALogP 4.09, HBA 6, HBD 0, PSA 120.42, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: JWRFKIOVIXSJAH-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 269.26, ALogP 2.97, HBA 4, HBD 0, PSA 77.28, QED 0.37
Compound (SMILES): CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1
InChIKey: NOUZOVBGCDDMSX-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 220.31, ALogP 3.08, HBA 2, HBD 0, PSA 34.14, QED 0.46
Compound (SMILES): C[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: OUFGAEIXDBKNPC-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 386.46, ALogP 4.19, HBA 3, HBD 2, PSA 78.09, QED 0.69
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccc(F)cc2F)CC1
InChIKey: NQYDFNJSOIGZSU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity for human Alpha-1D adrenergic receptor
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 391.46, ALogP 2.8, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3S(=O)(=O)N(C)C)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: MTBPITSBZJBCBP-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) using GnRH peptide as radioligand
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 570.62, ALogP 2.96, HBA 8, HBD 1, PSA 116.63, QED 0.33
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3S(=O)(=O)N3CCOCC3)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: FTVDFIQWBPUBAQ-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) using GnRH peptide as radioligand
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 612.66, ALogP 2.73, HBA 9, HBD 1, PSA 125.86, QED 0.31
Compound (SMILES): Cc1ccc(F)cc1-c1ccc(C(=O)N=C(N)N)o1
InChIKey: DTLDHYBZLVASJQ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 261.26, ALogP 1.81, HBA 2, HBD 2, PSA 94.61, QED 0.64
Compound (SMILES): COc1ccc(F)cc1-c1ccc(C(=O)N=C(N)N)o1
InChIKey: VAGPQSSGJRPPGJ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 277.25, ALogP 1.51, HBA 3, HBD 2, PSA 103.84, QED 0.65
Compound (SMILES): CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
InChIKey: LORDFXWUHHSAQU-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 387.48, ALogP 3.74, HBA 6, HBD 0, PSA 57.23, QED 0.61
Compound (SMILES): C[C@@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccccc1
InChIKey: XXLVWAXFJXMBMJ-SNVBAGLBSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 255.32, ALogP 3.03, HBA 2, HBD 2, PSA 57.78, QED 0.88
Compound (SMILES): N=C(N)NC(=O)c1ccc(-c2cc(Cl)ccc2O)o1
InChIKey: CYAJZBRFURRKRG-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 279.68, ALogP 1.93, HBA 4, HBD 4, PSA 112.34, QED 0.5
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2I)nc2c(N)ncnc21
InChIKey: PPZANJSDICUEGU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 525.37, ALogP 3.6, HBA 9, HBD 1, PSA 97.31, QED 0.27
Compound (SMILES): C[C@@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2CCN(C)C2=O)cc1
InChIKey: YPRFZGADERCJFT-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 353.43, ALogP 2.9, HBA 3, HBD 2, PSA 81.33, QED 0.87
Compound (SMILES): O=P([O-])(O)C(O)(C[n+]1cccc2cc(Cl)ccc21)P(=O)(O)O
InChIKey: FLQDUYUVMPAJMU-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Binding affinity towards Farnesyl diphosphate synthase from leishmania major
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 367.62, ALogP 0.15, HBA 4, HBD 4, PSA 142, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccc(Oc3ccccc3Br)cc2)C(=O)O)cc1
InChIKey: BOBHYXBYGCVCLK-ZHZULCJRSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 452.3, ALogP 5.41, HBA 3, HBD 2, PSA 75.63, QED 0.49
Compound (SMILES): N=C(N)NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1
InChIKey: OSPDBXCMXNYJCI-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 298.13, ALogP 2.88, HBA 3, HBD 3, PSA 92.11, QED 0.59
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N=C(N)N)o2)c1OC
InChIKey: FXQJXLBJHQMISO-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.29, ALogP 1.38, HBA 4, HBD 2, PSA 113.07, QED 0.65
Compound (SMILES): C[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2CCCC2)cc1
InChIKey: PUQPISAECVJMHV-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 324.43, ALogP 3.63, HBA 3, HBD 2, PSA 61.02, QED 0.88
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)cc(O)cc21
InChIKey: WPWWKBNOXTZDQJ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 after 30 mins by florescence polarization assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): N=C(N)NC(=O)c1ccc(-c2cc(F)ccc2F)o1
InChIKey: RJRBYRCXEMSVIR-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 265.22, ALogP 1.85, HBA 3, HBD 3, PSA 92.11, QED 0.57
Compound (SMILES): N=C(N)NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: VLCZVCQMCJGEDW-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 298.13, ALogP 2.88, HBA 3, HBD 3, PSA 92.11, QED 0.59
Compound (SMILES): C#CCCCn1c(Sc2ccc(C)cc2C)nc2c(N)ncnc21
InChIKey: WLYXAWLTUOYKMO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 337.45, ALogP 3.59, HBA 6, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)ccc2Cl)nc2c(N)ncnc21
InChIKey: ZODASEFDXYBTCV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.87, ALogP 3.64, HBA 7, HBD 1, PSA 78.85, QED 0.52
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)ccc2Br)nc2c(N)ncnc21
InChIKey: PZOOXEJSALVBGI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 418.32, ALogP 3.74, HBA 7, HBD 1, PSA 78.85, QED 0.49
Compound (SMILES): N=C(N)NC(=O)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: YUWFMESNQAEBBZ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 263.68, ALogP 2.22, HBA 3, HBD 3, PSA 92.11, QED 0.57
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N=C(N)N)o2)c1
InChIKey: FXKMXLOQVMITAV-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 259.26, ALogP 1.37, HBA 3, HBD 2, PSA 103.84, QED 0.64
Compound (SMILES): N=C(N)NC(=O)c1ccc(-c2c(F)cccc2Cl)o1
InChIKey: HFJFWEXWCLCXNL-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 281.67, ALogP 2.36, HBA 3, HBD 3, PSA 92.11, QED 0.58
Compound (SMILES): CCCCn1c(Sc2cccc(OC)c2)nc2c(N)ncnc21
InChIKey: FGVWJELBOMNOGZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 329.43, ALogP 3.37, HBA 7, HBD 1, PSA 78.85, QED 0.75
Compound (SMILES): COc1cc([S+]([O-])c2nc3c(N)ncnc3n2CCOC(C)C)cc(OC)c1OC
InChIKey: LZBKQLFHWFTCPX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 435.51, ALogP 2.03, HBA 10, HBD 1, PSA 129.6, QED 0.5
Compound (SMILES): CCCCCCCC(=O)O[C@@H]1C(=O)C(C)=C2[C@H]1[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCCCCCCCCCC(=O)O)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: OBLSMXDPUDCTJW-LSSXTPTNSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14983
Assay: Inhibitory activity against sarco- endoplasmic reticulum calcium-ATPase
Measurement: IC50 = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 708.84, ALogP 4.8, HBA 12, HBD 3, PSA 200.03, QED 0.09
Compound (SMILES): CCCCCCCC(=O)O[C@@H]1C(=O)C(C)=C2[C@H]1[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCCCCCCCCCCNC(=O)CCC(N)C(=O)O)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: WSISVGWHSKNHQQ-JEWAQKBPSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14983
Assay: Inhibitory activity against sarco- endoplasmic reticulum calcium-ATPase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 822.99, ALogP 4.03, HBA 14, HBD 5, PSA 255.15, QED 0.05
Compound (SMILES): Cc1[nH]c2ccc(F)cc2c1CCN(Cc1ccncc1)/C(S)=N/c1ccc(Cl)cc1
InChIKey: ZRISDSMOKJRAQJ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EPH receptor B2 using ELISA
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 452.99, ALogP 6.33, HBA 2, HBD 2, PSA 44.28, QED 0.2
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MJZNVFUWLNOLRO-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against Human Recombinant Adenosine Kinase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.38, ALogP 0.13, HBA 9, HBD 3, PSA 116.76, QED 0.6
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(C(CCN2C[C@@]3(C)C[C@@]3(C)C2)c2ccccc2)c1
InChIKey: LYPDKARLUOPFRO-MPGXNIMWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Affinity for rat Muscarinic acetylcholine receptor M3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 425.62, ALogP 6.83, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): Cc1ccc(O)c(C(CCN2C[C@H]3C[C@H]3C2)c2ccccc2)c1
InChIKey: BZVDQWZORRJGHQ-DFNIBXOVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Affinity for rat Muscarinic acetylcholine receptor M3
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 307.44, ALogP 4.17, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): COc1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: HOLPNXWHHIMZAU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 3925 nM (pChEMBL 5.409999847412109)
Descriptors: MW 517.43, ALogP 5.72, HBA 4, HBD 0, PSA 42.01, QED 0.38
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCCCNC(=O)c3ccc4ccccc4c3)CCN21
InChIKey: DZPKRGYYFQWIFE-DEOSSOPVSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25115
Assay: Inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1-like in rat brain
Measurement: Ki = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 443.59, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3cc(C(F)(F)F)ccc3s2)c2ccccc21
InChIKey: ILKTWJJFMCHYOZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 390.39, ALogP 4.95, HBA 4, HBD 1, PSA 55.12, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)c(Cc1nc3c(F)c(F)cc(F)c3s1)cn2CC(=O)O
InChIKey: QBQAVWVRMZYUGW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 390.39, ALogP 4.65, HBA 4, HBD 1, PSA 55.12, QED 0.52
Compound (SMILES): COc1cc(C(=O)NCC2CCN(c3ccncc3)CC2)cc(OCCc2ccc(Cl)cc2)c1Cl
InChIKey: NDVCFINRSAXDMP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 514.45, ALogP 5.66, HBA 5, HBD 1, PSA 63.69, QED 0.4
Compound (SMILES): N=C(N)NCCC(=O)N[C@H]1CC/C=C\CC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DUEUAZXNNMLCAF-QNEOFRRRSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells; range = 1-10 uM
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 677.81, ALogP -1.14, HBA 7, HBD 10, PSA 285.79, QED 0.06
Compound (SMILES): N=C(N)NCCC(=O)N[C@H]1C/C=C\C[C@H](C(=O)NCCc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: GXMNBZLCXQFXET-YNCDFCONSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells; range = 1-10 uM
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 769.91, ALogP -0.34, HBA 8, HBD 11, PSA 292.03, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: MBXBICVKLVYNKD-GIFPIDKJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 729.84, ALogP -1.07, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: MBXBICVKLVYNKD-XFTNXAEASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 729.84, ALogP -1.07, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: RZVVSRYTCCIQJG-FKWFRFQNSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 670.77, ALogP 0.17, HBA 7, HBD 8, PSA 218.84, QED 0.09
Compound (SMILES): O=C(OCC#CCN1CC2CC2C1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: RWNYWCGRKWGSIZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Affinity for rat Muscarinic acetylcholine receptor M3
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 397.42, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): CSc1nc2c(N3CCc4ccccc43)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BFPPANACQDMKFZ-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against Human Recombinant Adenosine Kinase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 415.48, ALogP 0.85, HBA 10, HBD 3, PSA 116.76, QED 0.53
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(CCN(CC)CC)c(I)c1
InChIKey: ZIRMTIREZHSURE-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory activity against human Thyroid hormone receptor alpha
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 629.32, ALogP 7.1, HBA 3, HBD 0, PSA 33.45, QED 0.18
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCN(CCO)CC2)C(=O)N1
InChIKey: IOHMRAKHDYVRJZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease 2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 503.35, ALogP 1.41, HBA 7, HBD 3, PSA 111.21, QED 0.51
Compound (SMILES): CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: BSXRWYYKSZXMKN-SANMLTNESA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 461.01, ALogP 6.28, HBA 2, HBD 1, PSA 49.41, QED 0.42
Compound (SMILES): CC1(C(=O)O)CCC[C@]2(C)c3cc(OC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(O)ccc6CC[C@@H]45)ccc3CC[C@@H]12
InChIKey: ZSYSAEZLDANPLF-ZXKBSOPMSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-alpha in SPA assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 530.71, ALogP 7.1, HBA 4, HBD 2, PSA 83.83, QED 0.33
Compound (SMILES): CC(C)CCOc1c(Br)cc(CC(=O)O)cc1Br
InChIKey: RQVGKFYOKQKNMA-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory activity against human Thyroid hormone receptor alpha
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 380.08, ALogP 4.26, HBA 2, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): CCCCCCOc1c(Br)cc(CC(=O)O)cc1Br
InChIKey: VJKVJESSSPWLJY-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory activity against human Thyroid hormone receptor alpha
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 394.1, ALogP 4.8, HBA 2, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): C#Cc1nc2c(N3CCc4ccccc43)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: GGUZAPMAYOOHFO-AEVYOOLXSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against Human Recombinant Adenosine Kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 393.4, ALogP 0.11, HBA 9, HBD 3, PSA 116.76, QED 0.54
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H](C(C)=O)C(=O)[C@]12C
InChIKey: CUCUKLJLRRAKFN-BBATYDOGSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.32, ALogP 1.5, HBA 7, HBD 2, PSA 117.97, QED 0.62
Compound (SMILES): Cc1ccc(O)c(C(CCN2C[C@H]3C[C@@]3(C)C2)c2ccccc2)c1
InChIKey: YXRQVWQZHREQJU-VWIBBUNHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Affinity for rat Muscarinic acetylcholine receptor M3
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 321.46, ALogP 4.56, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CN1C2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@H](O)C2
InChIKey: NRKFYDQWSIYFGJ-ZUPWUQBJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from Dopamine transporter of rat caudate putamen
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 359.42, ALogP 3.67, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3cccc(F)c3s2)c2ccccc21
InChIKey: NMHZWOGDGMEOEJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 340.38, ALogP 4.07, HBA 4, HBD 1, PSA 55.12, QED 0.61
Compound (SMILES): COc1cc(N2CCC(CNC(=O)c3ccc(OC)c(OCCc4ccc(Cl)cc4Cl)c3)CC2)nc(OC)n1
InChIKey: HWYUMCWQKKYTNT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 575.49, ALogP 5.08, HBA 8, HBD 1, PSA 95.04, QED 0.34
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: GWDRNDFJJHXBAV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 486.4, ALogP 4.98, HBA 5, HBD 0, PSA 54.9, QED 0.47
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccccc2C(F)(F)F)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: CVZGGNQLNCMYMC-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) using GnRH peptide as radioligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 551.46, ALogP 5.6, HBA 5, HBD 1, PSA 70.02, QED 0.32
Compound (SMILES): COc1ccc(C(=O)N2CCN(Cc3ccccn3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: AFNPURCEUOYCIM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 500.43, ALogP 4.98, HBA 5, HBD 0, PSA 54.9, QED 0.44
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccccc2F)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: UTSGVJXMPRFWPJ-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) using GnRH peptide as radioligand
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 501.45, ALogP 4.72, HBA 5, HBD 1, PSA 70.02, QED 0.39
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cccc(Br)c21
InChIKey: GUQBGRCBXABIBJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 455.25, ALogP 5.11, HBA 4, HBD 1, PSA 55.12, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3ccccc3)C4)cc2)CC1
InChIKey: LZTPJGBYVKLMTF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 444.54, ALogP 2.5, HBA 5, HBD 2, PSA 84.57, QED 0.63
Compound (SMILES): COc1ccc(C(=O)NCC2CCN(c3ccnc(SC)n3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: XXTIHUWHJJUUKW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 561.53, ALogP 5.78, HBA 7, HBD 1, PSA 76.58, QED 0.25
Compound (SMILES): O=C(O)Cc1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: CSDQJTVCSKACSP-VWLOTQADSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of [3H]iloprost binding to human prostanoid IP receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 449.55, ALogP 7.06, HBA 3, HBD 1, PSA 63.33, QED 0.33
Compound (SMILES): O=C(O)CCCCCNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1cc2ccccc2o1
InChIKey: VMLRMHAEYSFDIG-QHCPKHFHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of [3H]PGE-2 binding to human prostanoid EP4 receptor
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 537.61, ALogP 4.39, HBA 6, HBD 4, PSA 146.97, QED 0.2
Compound (SMILES): O=C(O)CCCCCNC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1cc2ccccc2o1
InChIKey: VMLRMHAEYSFDIG-HSZRJFAPSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of [3H]PGE-2 binding to human prostanoid EP4 receptor
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 537.61, ALogP 4.39, HBA 6, HBD 4, PSA 146.97, QED 0.2
Compound (SMILES): COc1ccc(NC2=NC(=O)/C(=C/c3ccco3)S2)cc1
InChIKey: KGSRWXSYHTYCIB-LCYFTJDESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.34, ALogP 3.37, HBA 5, HBD 1, PSA 63.83, QED 0.88
Compound (SMILES): C/C(=N\NC(=O)c1sc(NS(=O)(=O)c2ccccc2)nc1C)c1sc(N)nc1C
InChIKey: JYHMOOARKBTFQC-SRZZPIQSSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EPH receptor B2 using ELISA
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 450.57, ALogP 2.75, HBA 9, HBD 3, PSA 139.43, QED 0.39
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCN(C(=O)c3cccc(I)c3)CC2)C(=O)N1
InChIKey: WHDVUUKXFNOVHH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease 2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 689.3, ALogP 3.87, HBA 6, HBD 2, PSA 108.05, QED 0.31
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZBJMQGASRBVTBF-DYSNXAHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to mouse brain mu opioid receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 613.76, ALogP 2.1, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZBJMQGASRBVTBF-MSRGAWBBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to mouse brain mu opioid receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 613.76, ALogP 2.1, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WOIJFHMCPKYSNJ-QDXXISHVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to mouse brain mu opioid receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 627.79, ALogP 2.49, HBA 6, HBD 6, PSA 176.64, QED 0.17