lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cncc(CC2CC3CCN2CC3)c1
InChIKey: XOXNEDDHVCBSGK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 202.3, ALogP 2.11, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCOc1ccc(C(=N)N)cc1)C(=O)O
InChIKey: QFQLQGXEUJCFSI-WMLDXEAASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced human platelet aggregation
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 450.49, ALogP 0.7, HBA 6, HBD 6, PSA 191.9, QED 0.15
Compound (SMILES): CC[C@@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)NC[C@@H](N)S
InChIKey: AYMOTDQQAAKWQI-XZEJUNMKSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibitory concentration against farnesyltransferase was determined
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 503.69, ALogP 0.84, HBA 8, HBD 5, PSA 147.82, QED 0.16
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: BRSXVPVATKZROV-JMKHCJGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 606.62, ALogP -6.2, HBA 10, HBD 10, PSA 327.79, QED 0.05
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: IJQHTEYCWOTDQL-REZKGXPESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 602.67, ALogP -3.55, HBA 9, HBD 9, PSA 284.5, QED 0.07
Compound (SMILES): C[C@@H](O)[C@@H]1Nc2cccc(c2)CCSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: NACYWTUZCONRAO-WPPIOUELSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 652.73, ALogP -2.68, HBA 10, HBD 10, PSA 287.66, QED 0.08
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: WTSKVLROSCOUMY-CKCAZNLUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 590.62, ALogP -5.22, HBA 10, HBD 10, PSA 304.73, QED 0.07
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: WTSKVLROSCOUMY-VZTWBHMWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 590.62, ALogP -5.22, HBA 10, HBD 10, PSA 304.73, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: IJQHTEYCWOTDQL-NTIKPUAMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 602.67, ALogP -3.55, HBA 9, HBD 9, PSA 284.5, QED 0.07
Compound (SMILES): C[C@H](O)[C@H]1Nc2cccc(c2)CCSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: NACYWTUZCONRAO-UUIKUFGASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 652.73, ALogP -2.68, HBA 10, HBD 10, PSA 287.66, QED 0.08
Compound (SMILES): CC[C@@H](C)[C@@H](CN(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCO)C(=O)O)NC[C@@H](N)CS
InChIKey: TWVORKFQPZIXTE-RQXATKFSSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 468.66, ALogP 0.74, HBA 7, HBD 6, PSA 127.92, QED 0.2
Compound (SMILES): CCC[C@@H](C(=O)N[C@@H](CCO)C(=O)O)N(C)C[C@@H](NC[C@@H](N)CS)[C@H](C)CC
InChIKey: HVZJXDZOBBNWBN-UUAJXVIYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 420.62, ALogP 0.3, HBA 7, HBD 6, PSA 127.92, QED 0.2
Compound (SMILES): CC[C@@H](C)[C@@H](CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O)NC[C@@H](N)CS
InChIKey: HTQHKXXZLMCPEX-BVJIBDCISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 484.73, ALogP 1.77, HBA 7, HBD 6, PSA 116.48, QED 0.19
Compound (SMILES): CC[C@@H](C)[C@@H](CN(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O)NC[C@@H](N)CS
InChIKey: MLYOWFLFJBACFK-WZJDRPDSSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 574.86, ALogP 3.68, HBA 7, HBD 5, PSA 107.69, QED 0.16
Compound (SMILES): CC[C@@H](C)[C@@H](CN(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O)NC[C@@H](N)CS
InChIKey: XCASJHOUQCCHSR-VOFPXKNKSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 498.76, ALogP 2.11, HBA 7, HBD 5, PSA 107.69, QED 0.21
Compound (SMILES): CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1ccccc1)NC[C@@H](N)CS
InChIKey: KHPPZVJYPAXFML-AYWYSENESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 484.73, ALogP 2.07, HBA 7, HBD 5, PSA 107.69, QED 0.22
Compound (SMILES): CC[C@@H](C)[C@@H](C(=O)N[C@H]1CCOC1=O)N(C)C[C@@H](NC[C@@H](N)CS)[C@H](C)CC
InChIKey: XBAFKZVORYYREY-OBRKIGFESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of post-translational processing of v-Ras protein in NIH3T3 cells
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.63, ALogP 1.03, HBA 7, HBD 4, PSA 96.69, QED 0.26
Compound (SMILES): CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCO)C(=O)O)Cc1cccc2ccccc12)NC[C@@H](N)CS
InChIKey: RZBJVSPOAOKUHC-OLOOCYQZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase
Measurement: IC50 = 0.123 nM (pChEMBL 9.90999984741211)
Descriptors: MW 504.7, ALogP 1.86, HBA 7, HBD 6, PSA 127.92, QED 0.19
Compound (SMILES): CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1cccc2ccccc12)NC[C@@H](N)CS
InChIKey: GGXRPDHZBPPEEV-AAVWJAMMSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of post-translational processing of v-Ras protein in NIH3T3 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 548.82, ALogP 3.31, HBA 8, HBD 4, PSA 96.69, QED 0.18
Compound (SMILES): CC[C@@H](C)[C@@H](CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCO)C(=O)O)NC[C@@H](N)CS
InChIKey: CEJBPRKOKJPEIY-LFZDHENXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine brain Farnesyltransferase at 1 nM
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 454.64, ALogP 0.4, HBA 7, HBD 7, PSA 136.71, QED 0.18
Compound (SMILES): CCC[C@H](NC[C@@H](NC[C@@H](N)CS)[C@H](C)CC)C(=O)N[C@@H](CCO)C(=O)O
InChIKey: RNGWPEFOFYHBDA-RBGFHDKUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine brain Farnesyltransferase at 10 pM
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 406.59, ALogP -0.04, HBA 7, HBD 7, PSA 136.71, QED 0.18
Compound (SMILES): CC[C@@H](C)[C@@H](CN(C)CC(=O)N[C@@H](CCO)C(=O)O)NC[C@@H](N)CS
InChIKey: YIWYCKNKKUUWPT-YIYPIFLZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine brain Farnesyltransferase at 10 pM
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 378.54, ALogP -0.87, HBA 7, HBD 6, PSA 127.92, QED 0.22
Compound (SMILES): CC[C@@H](C)[C@@H](CN(C)[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC)NC[C@@H](N)CS
InChIKey: WOMLPRIYJFYGGD-QWFUGVESSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 464.74, ALogP 1.92, HBA 7, HBD 5, PSA 107.69, QED 0.21
Compound (SMILES): CC[C@@H](C)[C@@H](CN[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC)NC[C@@H](N)CS
InChIKey: ZOJLZORWIBDCLD-HTPGKPQGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 450.72, ALogP 1.57, HBA 7, HBD 6, PSA 116.48, QED 0.19
Compound (SMILES): CC[C@@H](C)[C@H](NC[C@@H](NC[C@@H](N)CS)[C@H](C)CC)C(=O)N[C@H]1CCOC1=O
InChIKey: SSUQYMRCKYEGEO-IKIFYQGPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Activity against bovine Farnesyltransferase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 402.61, ALogP 0.68, HBA 7, HBD 5, PSA 105.48, QED 0.23
Compound (SMILES): CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1ccccc1)NC(=O)CCS
InChIKey: LHBPAVBXBGRAKB-YZGWKJHDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]-FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 483.7, ALogP 2.66, HBA 6, HBD 4, PSA 98.74, QED 0.27
Compound (SMILES): CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1ccccc1)NCCCS
InChIKey: HCAOKPQDIXSPIN-HLAWJBBLSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 469.72, ALogP 3.14, HBA 6, HBD 4, PSA 81.67, QED 0.21
Compound (SMILES): C#Cc1cncc([C@H]2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-GFCCVEGCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: The compound was tested on recombinant human alpha3-beta4 cell lines of HUman embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): O=C(O)C[C@H]1CCNC1
InChIKey: OUENRUZPZZFMCA-RXMQYKEDSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C
InChIKey: MCKZLTPEGNGXFT-GPYRIXEGSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: The apparent Ki value against NS3-4Apep protease
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 660.75, ALogP -2.09, HBA 10, HBD 9, PSA 274.63, QED 0.07
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: BRSXVPVATKZROV-JMKHCJGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 606.62, ALogP -6.2, HBA 10, HBD 10, PSA 327.79, QED 0.05
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: IJQHTEYCWOTDQL-REZKGXPESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 602.67, ALogP -3.55, HBA 9, HBD 9, PSA 284.5, QED 0.07
Compound (SMILES): C[C@@H](O)[C@@H]1Nc2cccc(c2)CCSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: NACYWTUZCONRAO-WPPIOUELSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 652.73, ALogP -2.68, HBA 10, HBD 10, PSA 287.66, QED 0.08
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: WTSKVLROSCOUMY-CKCAZNLUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 590.62, ALogP -5.22, HBA 10, HBD 10, PSA 304.73, QED 0.07
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: WTSKVLROSCOUMY-VZTWBHMWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 590.62, ALogP -5.22, HBA 10, HBD 10, PSA 304.73, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: IJQHTEYCWOTDQL-NTIKPUAMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 602.67, ALogP -3.55, HBA 9, HBD 9, PSA 284.5, QED 0.07
Compound (SMILES): C[C@H](O)[C@H]1Nc2cccc(c2)CCSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: NACYWTUZCONRAO-UUIKUFGASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 652.73, ALogP -2.68, HBA 10, HBD 10, PSA 287.66, QED 0.08
Compound (SMILES): CCC[C@@H](C(=O)N[C@@H](CCO)C(=O)O)N(C)C[C@@H](NC[C@@H](N)CS)[C@H](C)CC
InChIKey: HVZJXDZOBBNWBN-UUAJXVIYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 420.62, ALogP 0.3, HBA 7, HBD 6, PSA 127.92, QED 0.2
Compound (SMILES): CC[C@@H](C)[C@@H](CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O)NC[C@@H](N)CS
InChIKey: HTQHKXXZLMCPEX-BVJIBDCISA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 484.73, ALogP 1.77, HBA 7, HBD 6, PSA 116.48, QED 0.19
Compound (SMILES): CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1ccccc1)NC[C@@H](N)CS
InChIKey: KHPPZVJYPAXFML-AYWYSENESA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 484.73, ALogP 2.07, HBA 7, HBD 5, PSA 107.69, QED 0.22
Compound (SMILES): CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCO)C(=O)O)Cc1cccc2ccccc12)NC[C@@H](N)CS
InChIKey: RZBJVSPOAOKUHC-OLOOCYQZSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 504.7, ALogP 1.86, HBA 7, HBD 6, PSA 127.92, QED 0.19
Compound (SMILES): CC[C@@H](C)[C@@H](CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCO)C(=O)O)NC[C@@H](N)CS
InChIKey: CEJBPRKOKJPEIY-LFZDHENXSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.64, ALogP 0.4, HBA 7, HBD 7, PSA 136.71, QED 0.18
Compound (SMILES): CCC[C@H](NC[C@@H](NC[C@@H](N)CS)[C@H](C)CC)C(=O)N[C@@H](CCO)C(=O)O
InChIKey: RNGWPEFOFYHBDA-RBGFHDKUSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.59, ALogP -0.04, HBA 7, HBD 7, PSA 136.71, QED 0.18
Compound (SMILES): CC[C@@H](C)[C@@H](CN(C)CC(=O)N[C@@H](CCO)C(=O)O)NC[C@@H](N)CS
InChIKey: YIWYCKNKKUUWPT-YIYPIFLZSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.54, ALogP -0.87, HBA 7, HBD 6, PSA 127.92, QED 0.22
Compound (SMILES): CC[C@@H](C)[C@@H](CN(C)[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC)NC[C@@H](N)CS
InChIKey: WOMLPRIYJFYGGD-QWFUGVESSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 464.74, ALogP 1.92, HBA 7, HBD 5, PSA 107.69, QED 0.21
Compound (SMILES): CC[C@@H](C)[C@H](NC[C@@H](NC[C@@H](N)CS)[C@H](C)CC)C(=O)N[C@H]1CCOC1=O
InChIKey: SSUQYMRCKYEGEO-IKIFYQGPSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Activity against Geranylgeranyl transferase type I
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.61, ALogP 0.68, HBA 7, HBD 5, PSA 105.48, QED 0.23
Compound (SMILES): CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1ccccc1)NCCCS
InChIKey: HCAOKPQDIXSPIN-HLAWJBBLSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 469.72, ALogP 3.14, HBA 6, HBD 4, PSA 81.67, QED 0.21
Compound (SMILES): O=C(O)C[C@H]1CCNC1
InChIKey: OUENRUZPZZFMCA-RXMQYKEDSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at recombinant human GABA-A alpha4beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: BRSXVPVATKZROV-JMKHCJGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 606.62, ALogP -6.2, HBA 10, HBD 10, PSA 327.79, QED 0.05
Compound (SMILES): CC[C@@H](C)[C@H](NC[C@@H](NC[C@@H](N)CS)[C@H](C)CC)C(=O)N[C@H]1CCOC1=O
InChIKey: SSUQYMRCKYEGEO-IKIFYQGPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of post-translational processing of v-Ras protein in NIH3T3 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 402.61, ALogP 0.68, HBA 7, HBD 5, PSA 105.48, QED 0.23
Compound (SMILES): C#Cc1cncc([C@H]2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-GFCCVEGCSA-N
Target: Nicotinic acetylcholine receptor alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: The compound was tested on recombinant human alpha2-beta4 cell lines of HUman embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): O=C(O)C[C@H]1CCNC1
InChIKey: OUENRUZPZZFMCA-RXMQYKEDSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): C#Cc1cncc([C@H]2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-GFCCVEGCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: The compound was tested on recombinant human alpha3-beta4 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): CN1CCC2(CC1)C1CN(C)CC=C1C(C#N)=C(N)C2(C#N)C#N.O.O
InChIKey: KKCXMWCMCPRNGU-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 9003 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.42, ALogP 0.97, HBA 6, HBD 1, PSA 103.87, QED 0.71
Compound (SMILES): O=C(O)C[C@H]1CCNC1
InChIKey: OUENRUZPZZFMCA-RXMQYKEDSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): O=C(O)C[C@H]1CCNC1
InChIKey: OUENRUZPZZFMCA-RXMQYKEDSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at recombinant human GABA-A alpha4beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): O=C(O)C[C@H]1CCNC1
InChIKey: OUENRUZPZZFMCA-RXMQYKEDSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): O=C(O)C[C@H]1CCNC1
InChIKey: OUENRUZPZZFMCA-RXMQYKEDSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: In vitro binding affinity against Gamma-aminobutyric acid type B receptor in rat brain synaptic membranes at pH 7.4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): O=C(O)C[C@H]1CCNC1
InChIKey: OUENRUZPZZFMCA-RXMQYKEDSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): O=C(O)C[C@H]1CCNC1
InChIKey: OUENRUZPZZFMCA-RXMQYKEDSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Agonist activity at recombinant human GABA-A alpha4beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): O=C(O)C[C@H]1CCNC1
InChIKey: OUENRUZPZZFMCA-RXMQYKEDSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): CN1CCC2(CC1)C1CN(C)CC=C1C(C#N)=C(N)C2(C#N)C#N.O.O
InChIKey: KKCXMWCMCPRNGU-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 9003 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.42, ALogP 0.97, HBA 6, HBD 1, PSA 103.87, QED 0.71
Compound (SMILES): O=C(O)C[C@H]1CCNC1
InChIKey: OUENRUZPZZFMCA-RXMQYKEDSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): O=C(O)C[C@H]1CCNC1
InChIKey: OUENRUZPZZFMCA-RXMQYKEDSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Agonist activity at recombinant human GABA-A alpha4beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): O=C(O)C[C@H]1CCNC1
InChIKey: OUENRUZPZZFMCA-RXMQYKEDSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: LUJZZYWHBDHDQX-QFIPXVFZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.56, ALogP 3.86, HBA 10, HBD 3, PSA 119.63, QED 0.29
Compound (SMILES): CCN(Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)C(C)(C)CO.Cl
InChIKey: YBAZMWNWFHDNTH-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 426.55, ALogP 3.22, HBA 9, HBD 3, PSA 107.26, QED 0.4
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCC(F)(F)C3)ns2)n1.Cl
InChIKey: NFJPXRXPCPLHJV-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 416.46, ALogP 3.47, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): Cl.[2H]C([2H])(c1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)N1CCC(F)(F)C1
InChIKey: NFJPXRXPCPLHJV-PWLDLRDISA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 416.46, ALogP 3.47, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): On1ccccc1=S
InChIKey: YBBJKCMMCRQZMA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 127.17, ALogP 1.45, HBA 3, HBD 1, PSA 25.16, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C
InChIKey: NPGNOVNWUSPMDP-UTEPHESZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.58, ALogP 2.41, HBA 7, HBD 0, PSA 88.51, QED 0.21
Compound (SMILES): CC(C)(O)C(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: CLGRAWDGLMENOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 526.52, ALogP 3.17, HBA 5, HBD 3, PSA 105.74, QED 0.45
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)/C=C\C[C@H](C)OC2=O
InChIKey: QMEZKJBCLUGJTN-APQFZBCISA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR by TR-FRET based LanthaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 2.55, HBA 6, HBD 2, PSA 93.06, QED 0.76
Compound (SMILES): O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: BATCTBJIJJEPHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: GPCRScan assay: inhibition of 5-HT2B
Measurement: Ki = 1338.44 nM (pChEMBL 5.869999885559082)
Descriptors: MW 455.44, ALogP 5.39, HBA 5, HBD 1, PSA 80.24, QED 0.57
Compound (SMILES): Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: LUJZZYWHBDHDQX-QFIPXVFZSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.56, ALogP 3.86, HBA 10, HBD 3, PSA 119.63, QED 0.29
Compound (SMILES): CCN(Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)C(C)(C)CO.Cl
InChIKey: YBAZMWNWFHDNTH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 426.55, ALogP 3.22, HBA 9, HBD 3, PSA 107.26, QED 0.4
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCC(F)(F)C3)ns2)n1.Cl
InChIKey: NFJPXRXPCPLHJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 416.46, ALogP 3.47, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): Cl.[2H]C([2H])(c1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)N1CCC(F)(F)C1
InChIKey: NFJPXRXPCPLHJV-PWLDLRDISA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 416.46, ALogP 3.47, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): On1ccccc1=S
InChIKey: YBBJKCMMCRQZMA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 = 22261.8 nM (pChEMBL 4.650000095367432)
Descriptors: MW 127.17, ALogP 1.45, HBA 3, HBD 1, PSA 25.16, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C
InChIKey: NPGNOVNWUSPMDP-UTEPHESZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.58, ALogP 2.41, HBA 7, HBD 0, PSA 88.51, QED 0.21
Compound (SMILES): CC(C)(O)C(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: CLGRAWDGLMENOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.52, ALogP 3.17, HBA 5, HBD 3, PSA 105.74, QED 0.45
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)/C=C\C[C@H](C)OC2=O
InChIKey: QMEZKJBCLUGJTN-APQFZBCISA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 by TR-FRET based LanthaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 2.55, HBA 6, HBD 2, PSA 93.06, QED 0.76
Compound (SMILES): O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: BATCTBJIJJEPHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: GPCRScan assay: inhibition of 5-HT2B
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 455.44, ALogP 5.39, HBA 5, HBD 1, PSA 80.24, QED 0.57
Compound (SMILES): Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: LUJZZYWHBDHDQX-QFIPXVFZSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.56, ALogP 3.86, HBA 10, HBD 3, PSA 119.63, QED 0.29
Compound (SMILES): CCN(Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)C(C)(C)CO.Cl
InChIKey: YBAZMWNWFHDNTH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 426.55, ALogP 3.22, HBA 9, HBD 3, PSA 107.26, QED 0.4
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCC(F)(F)C3)ns2)n1.Cl
InChIKey: NFJPXRXPCPLHJV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 416.46, ALogP 3.47, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): Cl.[2H]C([2H])(c1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)N1CCC(F)(F)C1
InChIKey: NFJPXRXPCPLHJV-PWLDLRDISA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 416.46, ALogP 3.47, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): On1ccccc1=S
InChIKey: YBBJKCMMCRQZMA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 127.17, ALogP 1.45, HBA 3, HBD 1, PSA 25.16, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C
InChIKey: NPGNOVNWUSPMDP-UTEPHESZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.58, ALogP 2.41, HBA 7, HBD 0, PSA 88.51, QED 0.21
Compound (SMILES): CC(C)(O)C(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: CLGRAWDGLMENOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 526.52, ALogP 3.17, HBA 5, HBD 3, PSA 105.74, QED 0.45
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)/C=C\C[C@H](C)OC2=O
InChIKey: QMEZKJBCLUGJTN-APQFZBCISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by TR-FRET based LanthaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 2.55, HBA 6, HBD 2, PSA 93.06, QED 0.76
Compound (SMILES): O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: BATCTBJIJJEPHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: GPCRScan assay: inhibition of 5-HT2C
Measurement: Ki = 1659.2 nM (pChEMBL 5.78000020980835)
Descriptors: MW 455.44, ALogP 5.39, HBA 5, HBD 1, PSA 80.24, QED 0.57
Compound (SMILES): Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: LUJZZYWHBDHDQX-QFIPXVFZSA-N
Target: Adenine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P07741
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.56, ALogP 3.86, HBA 10, HBD 3, PSA 119.63, QED 0.29
Compound (SMILES): CCN(Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)C(C)(C)CO.Cl
InChIKey: YBAZMWNWFHDNTH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 426.55, ALogP 3.22, HBA 9, HBD 3, PSA 107.26, QED 0.4
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCC(F)(F)C3)ns2)n1.Cl
InChIKey: NFJPXRXPCPLHJV-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 416.46, ALogP 3.47, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): Cl.[2H]C([2H])(c1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)N1CCC(F)(F)C1
InChIKey: NFJPXRXPCPLHJV-PWLDLRDISA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 416.46, ALogP 3.47, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): On1ccccc1=S
InChIKey: YBBJKCMMCRQZMA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 127.17, ALogP 1.45, HBA 3, HBD 1, PSA 25.16, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C
InChIKey: NPGNOVNWUSPMDP-UTEPHESZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.58, ALogP 2.41, HBA 7, HBD 0, PSA 88.51, QED 0.21
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)/C=C\C[C@H](C)OC2=O
InChIKey: QMEZKJBCLUGJTN-APQFZBCISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by Caliper mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 2.55, HBA 6, HBD 2, PSA 93.06, QED 0.76
Compound (SMILES): O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: BATCTBJIJJEPHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: GPCRScan assay: inhibition of 5-HT2C
Measurement: Ki = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 455.44, ALogP 5.39, HBA 5, HBD 1, PSA 80.24, QED 0.57
Compound (SMILES): Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: LUJZZYWHBDHDQX-QFIPXVFZSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.56, ALogP 3.86, HBA 10, HBD 3, PSA 119.63, QED 0.29
Compound (SMILES): CCN(Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)C(C)(C)CO.Cl
InChIKey: YBAZMWNWFHDNTH-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PF2
Assay: Inhibition of TSSK2
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 426.55, ALogP 3.22, HBA 9, HBD 3, PSA 107.26, QED 0.4
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCC(F)(F)C3)ns2)n1.Cl
InChIKey: NFJPXRXPCPLHJV-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PF2
Assay: Inhibition of TSSK2
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 416.46, ALogP 3.47, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): Cl.[2H]C([2H])(c1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)N1CCC(F)(F)C1
InChIKey: NFJPXRXPCPLHJV-PWLDLRDISA-N
Target: Testis-specific serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PF2
Assay: Inhibition of TSSK2
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 416.46, ALogP 3.47, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): On1ccccc1=S
InChIKey: YBBJKCMMCRQZMA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 127.17, ALogP 1.45, HBA 3, HBD 1, PSA 25.16, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C
InChIKey: NPGNOVNWUSPMDP-UTEPHESZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.58, ALogP 2.41, HBA 7, HBD 0, PSA 88.51, QED 0.21
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)/C=C\C[C@H](C)OC2=O
InChIKey: QMEZKJBCLUGJTN-APQFZBCISA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 by Caliper mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 2.55, HBA 6, HBD 2, PSA 93.06, QED 0.76
Compound (SMILES): O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: BATCTBJIJJEPHM-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: GPCRScan assay: inhibition of Alpha2C
Measurement: Ki = 595.66 nM (pChEMBL 6.21999979019165)
Descriptors: MW 455.44, ALogP 5.39, HBA 5, HBD 1, PSA 80.24, QED 0.57
Compound (SMILES): Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: LUJZZYWHBDHDQX-QFIPXVFZSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.56, ALogP 3.86, HBA 10, HBD 3, PSA 119.63, QED 0.29
Compound (SMILES): On1ccccc1=S
InChIKey: YBBJKCMMCRQZMA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 127.17, ALogP 1.45, HBA 3, HBD 1, PSA 25.16, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C
InChIKey: NPGNOVNWUSPMDP-UTEPHESZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.58, ALogP 2.41, HBA 7, HBD 0, PSA 88.51, QED 0.21
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)/C=C\C[C@H](C)OC2=O
InChIKey: QMEZKJBCLUGJTN-APQFZBCISA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha by Caliper mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 2.55, HBA 6, HBD 2, PSA 93.06, QED 0.76