lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncn(Cc3cccc(F)c3)c2c1
InChIKey: PPPMTRDNMZVULQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 321.36, ALogP 4.5, HBA 4, HBD 0, PSA 43.85, QED 0.56
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncn(Cc3cccc(Cl)c3)c2c1
InChIKey: IIEXVEVQTUFPHL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 337.81, ALogP 5.01, HBA 4, HBD 0, PSA 43.85, QED 0.53
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncn(Cc3ccc(Cl)cc3)c2c1
InChIKey: LQZYUCMXNLZQAF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 337.81, ALogP 5.01, HBA 4, HBD 0, PSA 43.85, QED 0.53
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)ncn2Cc1ccc(Cl)cc1
InChIKey: WPKUYRYYDUHEAQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.81, ALogP 5.01, HBA 4, HBD 0, PSA 43.85, QED 0.53
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncn(Cc3cccc(Br)c3)c2c1
InChIKey: SCZVEVXMKVBFTM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 382.26, ALogP 5.12, HBA 4, HBD 0, PSA 43.85, QED 0.49
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)ncn2Cc1cccc(Br)c1
InChIKey: WZOCEOVXFKPTEP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 382.26, ALogP 5.12, HBA 4, HBD 0, PSA 43.85, QED 0.49
Compound (SMILES): COc1ccc(Cn2cnc3ccc(-c4c(C)noc4C)cc32)cc1
InChIKey: XQTABMGRPLUTBC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 333.39, ALogP 4.37, HBA 5, HBD 0, PSA 53.08, QED 0.56
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncn(Cc3ccccc3Cl)c2c1
InChIKey: STVCHCOXRMWXIB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 337.81, ALogP 5.01, HBA 4, HBD 0, PSA 43.85, QED 0.53
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncn(Cc3ccccc3[N+](=O)[O-])c2c1
InChIKey: HXMDYFQZVAMNLN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 348.36, ALogP 4.26, HBA 6, HBD 0, PSA 86.99, QED 0.41
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)ncn2Cc1ccccc1[N+](=O)[O-]
InChIKey: XZCRRWCQWMSWPO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.36, ALogP 4.26, HBA 6, HBD 0, PSA 86.99, QED 0.41
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncn(Cc3ccccc3C#N)c2c1
InChIKey: FKFYMJUWMPQLSJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 328.38, ALogP 4.23, HBA 5, HBD 0, PSA 67.64, QED 0.56
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c2c1
InChIKey: ZUJXHMIFKGFLRK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.25, ALogP 5.66, HBA 4, HBD 0, PSA 43.85, QED 0.47
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)ncn2Cc1ccc(Cl)c(Cl)c1
InChIKey: YSMXQHJOVJYEPD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.25, ALogP 5.66, HBA 4, HBD 0, PSA 43.85, QED 0.47
Compound (SMILES): COC(=O)c1ccc(Cn2cnc3ccc(-c4c(C)noc4C)cc32)cc1
InChIKey: UDSRASFOGLDIJI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 361.4, ALogP 4.14, HBA 6, HBD 0, PSA 70.15, QED 0.51
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncn(Cc3cccc(C(=O)N(C)C)c3)c2c1
InChIKey: IPJSJZLOMNILQB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 374.44, ALogP 4.06, HBA 5, HBD 0, PSA 64.16, QED 0.54
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncn(Cc3ccc(C(=O)N(C)C)cc3)c2c1
InChIKey: KDYJMIICBNGADQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.44, ALogP 4.06, HBA 5, HBD 0, PSA 64.16, QED 0.54
Compound (SMILES): NCC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: VODMTJGRVGLIBJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 488.47, ALogP 3.38, HBA 7, HBD 2, PSA 117.63, QED 0.4
Compound (SMILES): C[C@H](N)C(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: RTLWTNGNXISZBI-HNNXBMFYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 502.5, ALogP 3.77, HBA 7, HBD 2, PSA 117.63, QED 0.39
Compound (SMILES): C[C@@H](N)C(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: RTLWTNGNXISZBI-OAHLLOKOSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 502.5, ALogP 3.77, HBA 7, HBD 2, PSA 117.63, QED 0.39
Compound (SMILES): C[C@H](O)C(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: ABYITXZQOACKCB-HNNXBMFYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 503.48, ALogP 3.8, HBA 7, HBD 2, PSA 111.84, QED 0.39
Compound (SMILES): O=C(/C=C/[C@@H]1CCCN1)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: VLELXNRHHWXFHT-BXKJMJEDSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 554.57, ALogP 4.73, HBA 7, HBD 2, PSA 103.64, QED 0.25
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: DQFQFNHOUQAXFI-QPJJXVBHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 542.56, ALogP 4.54, HBA 7, HBD 1, PSA 94.85, QED 0.25
Compound (SMILES): CC(CC(=O)/N=C(\N)NCCCc1cccnc1)c1ccccc1
InChIKey: BRGLCLCWSZIUEA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonist activity at guinea pig histamine H2 receptor assessed as inhibition of histamine-induced response after 30 mins
Measurement: Kd > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 324.43, ALogP 2.64, HBA 2, HBD 2, PSA 80.37, QED 0.47
Compound (SMILES): CC(CC(=O)/N=C(\N)NCCCc1ccncc1)c1ccccc1
InChIKey: BZTLHEUBSUYQTK-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonist activity at guinea pig histamine H2 receptor assessed as inhibition of histamine-induced response after 30 mins
Measurement: Kd = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 324.43, ALogP 2.64, HBA 2, HBD 2, PSA 80.37, QED 0.47
Compound (SMILES): CC(CC(=O)/N=C(\N)NCCCc1ccc(CN(C)C)o1)c1ccccc1
InChIKey: BCHZZFRPLSLIAG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at guinea pig ileum histamine H1 receptor assessed as inhibition of histamine-induced response after 10 to 15 mins
Measurement: Kd = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 370.5, ALogP 2.9, HBA 3, HBD 2, PSA 83.86, QED 0.4
Compound (SMILES): CC(CC(=O)/N=C(\N)NCCCn1ccnc1)c1ccccc1
InChIKey: AEOZDVJZTYYDHL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor-RGS19 fusion protein expressed in Sf9 cells coexpressing Galphai2,Gbeta1gamma2 preincubated for 2 mins before [gamma32P]GTP addition measured after 20 mins by steady-state GTPase activity assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 313.41, ALogP 1.9, HBA 3, HBD 2, PSA 85.3, QED 0.46
Compound (SMILES): CN(C)C(=O)c1nc2ccccc2c(-c2ccccc2)c1CI
InChIKey: CUSWSZCECFKDQV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 1339 nM (pChEMBL 5.869999885559082)
Descriptors: MW 416.26, ALogP 4.54, HBA 2, HBD 0, PSA 33.2, QED 0.46
Compound (SMILES): O=C(c1nc2ccccc2c(-c2ccccc2)c1CI)N1CCOCC1
InChIKey: FJDSDSUGKATIEX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 458.3, ALogP 4.31, HBA 3, HBD 0, PSA 42.43, QED 0.43
Compound (SMILES): O=C(c1cc(-c2ccccc2)c2cc(I)ccc2n1)N1CCOCC1
InChIKey: KASPSIIVKPBENB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 29890 nM (pChEMBL 4.519999980926514)
Descriptors: MW 444.27, ALogP 3.98, HBA 3, HBD 0, PSA 42.43, QED 0.56
Compound (SMILES): O=C(c1cc(-c2ccccc2)c2cc(F)ccc2n1)N1CCOCC1
InChIKey: WWCFZJZOVLXHBD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 5738 nM (pChEMBL 5.239999771118164)
Descriptors: MW 336.37, ALogP 3.51, HBA 3, HBD 0, PSA 42.43, QED 0.72
Compound (SMILES): O=C(c1cc(-c2ccccc2)c2cccc(I)c2n1)N1CCOCC1
InChIKey: FNWDNTXHQOUDGD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 76100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 444.27, ALogP 3.98, HBA 3, HBD 0, PSA 42.43, QED 0.56
Compound (SMILES): O=C(c1cc(-c2ccccc2I)c2ccccc2n1)N1CCOCC1
InChIKey: JEEMPXDTVZNAKY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 444.27, ALogP 3.98, HBA 3, HBD 0, PSA 42.43, QED 0.56
Compound (SMILES): CCN(CC)C(=O)c1cc(-c2ccccc2I)c2ccccc2n1
InChIKey: NMQUVTICVQGQBI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from TSPO in Sprague-Dawley rat brain homogenates after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 5.01 nM (pChEMBL 8.300000190734863)
Descriptors: MW 430.29, ALogP 4.99, HBA 2, HBD 0, PSA 33.2, QED 0.55
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: JLNZMTDBARFXJN-RXFWQSSRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 552.67, ALogP 5.46, HBA 6, HBD 4, PSA 137.07, QED 0.17
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)CCCCCCC(=O)NO)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: IBHGRWMRNZCZPS-OXJNMPFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant BRD4 bromodomain 1 (unknown origin) using histone H4 peptide as substrate incubated for 1 hr under dark condition by HTRF assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 476.57, ALogP 3.79, HBA 6, HBD 4, PSA 137.07, QED 0.23
Compound (SMILES): CC(=O)N1c2ccc(-c3ccccc3)cc2[C@H](NC(=O)CCCCCCC(=O)NO)C[C@@H]1C
InChIKey: YTZHQPHGROTYTO-FDDCHVKYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant BRD4 bromodomain 1 (unknown origin) using histone H4 peptide as substrate incubated for 1 hr under dark condition by HTRF assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 451.57, ALogP 4.5, HBA 4, HBD 3, PSA 98.74, QED 0.3
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)CCCCCCC(=O)NO)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIKey: SUNGCKMWYWAHPK-FDDCHVKYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant BRD4 bromodomain 1 (unknown origin) using histone H4 peptide as substrate incubated for 1 hr under dark condition by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 466.58, ALogP 4.77, HBA 5, HBD 4, PSA 110.77, QED 0.23
Compound (SMILES): CNCc1ccc(-c2ccc3c(c2)[C@H](NC(=O)OC(C)C)C[C@H](C)N3C(C)=O)cc1
InChIKey: PXCIUCWFKRTXSJ-KSFYIVLOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant BRD4 bromodomain 1 (unknown origin) using histone H4 peptide as substrate incubated for 1 hr under dark condition by HTRF assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 409.53, ALogP 4.39, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(Nc3ncc(F)c(Nc4ccccc4NS(C)(=O)=O)n3)cc2)cc1
InChIKey: DGEWUSNDDNEYDE-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant GLO-1 (unknown origin) assessed as S-D-lactoylglutathione formation preincubated for 1 hr followed by methylglyoxal and GSH addition measured after 9 mins by spectrophotometric analysis
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 586.65, ALogP 5.45, HBA 8, HBD 4, PSA 142.18, QED 0.1
Compound (SMILES): CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(C(=O)OCc3ccccc3)cc2)ncc1F
InChIKey: XXYATBBXOIXAIW-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant GLO-1 (unknown origin) assessed as S-D-lactoylglutathione formation preincubated for 1 hr followed by methylglyoxal and GSH addition measured after 9 mins by spectrophotometric analysis
Measurement: IC50 = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 507.55, ALogP 4.83, HBA 8, HBD 3, PSA 122.31, QED 0.28
Compound (SMILES): CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(Oc3ccccc3)cc2)ncc1F
InChIKey: XFZYBKCBNNPJRZ-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant GLO-1 (unknown origin) assessed as S-D-lactoylglutathione formation preincubated for 1 hr followed by methylglyoxal and GSH addition measured after 9 mins by spectrophotometric analysis
Measurement: IC50 = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 465.51, ALogP 5.27, HBA 7, HBD 3, PSA 105.24, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(Cl)cc2)ncc1F
InChIKey: FXQAPNWZLUNJJP-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant GLO-1 (unknown origin) assessed as S-D-lactoylglutathione formation preincubated for 1 hr followed by methylglyoxal and GSH addition measured after 9 mins by spectrophotometric analysis
Measurement: IC50 = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 407.86, ALogP 4.13, HBA 6, HBD 3, PSA 96.01, QED 0.57
Compound (SMILES): CC1(C)C(N(O)C(=O)Nc2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1CC(=O)N/N=C/C=C/c1ccc([N+](=O)[O-])o1
InChIKey: JTUXTPWYZXWOIB-LWWHHIEBSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Binding affinity to p97 (unknown origin) by SPR assay
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 630.45, ALogP 5.58, HBA 8, HBD 3, PSA 173.86, QED 0.12
Compound (SMILES): O=C(CCl)Nc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1
InChIKey: JWMFLBAPPIWNGG-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 ATPase (unknown origin)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 349.8, ALogP 2.42, HBA 4, HBD 2, PSA 87.63, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)Oc2cccc(/C=C3\N=C4SCCCCN4C3=O)c2)cc1
InChIKey: OKBNPTSVHSNLFJ-RGEXLXHISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 4.28, HBA 5, HBD 0, PSA 58.97, QED 0.44
Compound (SMILES): C/C(=C1/N=C2SCCCCN2C1=O)c1ccccc1
InChIKey: UYWAGFKSGKWYLC-QBFSEMIESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.37, ALogP 3.14, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1N=C2SCCN2C1(c1ccccc1)c1ccccc1
InChIKey: LWGYIMDRVXONEN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.38, ALogP 2.88, HBA 3, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): CCOC(=O)C1CN2C(=NC(=O)C2(c2ccccc2)c2ccccc2)S1
InChIKey: LLWVWQYDADULBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.44, ALogP 2.81, HBA 5, HBD 0, PSA 58.97, QED 0.78
Compound (SMILES): O=C1N2CCSC2=NC1(c1ccccc1)c1ccccc1
InChIKey: FYIWQGOPDHFVJD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.38, ALogP 2.88, HBA 3, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): CCOC(=O)C1CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2S1
InChIKey: SVVQSGWDHBABGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.44, ALogP 2.81, HBA 5, HBD 0, PSA 58.97, QED 0.78
Compound (SMILES): O=C1N=C2SCCCN2C1(c1ccccc1)c1ccccc1
InChIKey: ZFEOUZINYPNLSJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 308.41, ALogP 3.27, HBA 3, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): O=C1N2CCCSC2=NC1(c1ccccc1)c1ccccc1
InChIKey: VUZHNYOEIQDLOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 308.41, ALogP 3.27, HBA 3, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): O=C1N=C2SCCCCN2C1(c1ccccc1)c1ccccc1
InChIKey: BPOLLSANJOHJRS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 322.43, ALogP 3.66, HBA 3, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): O=C1N2CCCCSC2=NC1(c1ccccc1)c1ccccc1
InChIKey: PSQJRNBEXJPMGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 322.43, ALogP 3.66, HBA 3, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): O=C1/C(=C/c2ccccc2F)N=C2SCCCN12
InChIKey: XOZIBMDIBNQQDV-FLIBITNWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.31, ALogP 2.5, HBA 3, HBD 0, PSA 32.67, QED 0.73
Compound (SMILES): O=C1/C(=C/c2cccc(F)c2F)N=C2SCCCN12
InChIKey: VWUUFSORVXGKJO-YFHOEESVSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Antagonist activity at human GPR35 assessed as reduction of zaprinast-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.3, ALogP 2.64, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2F)N=C2SCCCN12
InChIKey: GDDXOHJBSCMDQG-WDZFZDKYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.3, ALogP 2.64, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1/C(=C/c2ccc(Br)cc2)N=C2SCCCN12
InChIKey: CDHVKCLNVBLBCF-FLIBITNWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.22, ALogP 3.13, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)N=C2SCCCN12
InChIKey: UDQJTBXMJOPUMK-FLIBITNWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.32, ALogP 2.27, HBA 5, HBD 0, PSA 75.81, QED 0.48
Compound (SMILES): O=C1/C(=C/c2cccc([N+](=O)[O-])c2)N=C2SCCCN12
InChIKey: JZGOUOWBFXUHJO-FLIBITNWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.32, ALogP 2.27, HBA 5, HBD 0, PSA 75.81, QED 0.48
Compound (SMILES): COc1ccc(/C=C2\N=C3SCCCN3C2=O)cc1
InChIKey: FZDLKXUFIKGEOR-XFXZXTDPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55,940 from CB1 receptor in rat brain cortical membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 274.35, ALogP 2.37, HBA 4, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): CC12C=CC(O1)C1C(=O)N(c3ccc(S(=O)(=O)N/N=C/c4ccccc4)cc3)C(=O)C12
InChIKey: CFYFTUJWLIOFLV-YDZHTSKRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenylphosphate as substrate measured for 10 mins by ELISA plate spectrophotometric analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 437.48, ALogP 1.83, HBA 6, HBD 1, PSA 105.14, QED 0.33
Compound (SMILES): CC12C=CC(O1)[C@@H]1C(=O)N(c3ccc(S(=O)(=O)N/N=C/c4ccc(Br)cc4)cc3)C(=O)[C@@H]12
InChIKey: HQBKMKQYTKYLLE-LDCFHGKVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenylphosphate as substrate measured for 10 mins by ELISA plate spectrophotometric analysis
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 516.37, ALogP 2.59, HBA 6, HBD 1, PSA 105.14, QED 0.28
Compound (SMILES): N=C(Nc1cccc(C2(O)CCN(C(=O)OCc3ccccc3)CC2)c1)c1cccs1
InChIKey: LEHDBLFKAQGZNO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of eNOS (unknown origin)
Measurement: IC50 = 60100 nM (pChEMBL 4.21999979019165)
Descriptors: MW 435.55, ALogP 4.81, HBA 5, HBD 3, PSA 85.65, QED 0.4
Compound (SMILES): N=C(Nc1cccc(C2(O)CCN(CCc3cccc(Cl)c3)CC2)c1)c1cccs1
InChIKey: BMTQLDWISLCQTB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS assessed as conversion of L-arginine to citrulline after 30 mins
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 440.01, ALogP 5.37, HBA 4, HBD 3, PSA 59.35, QED 0.36
Compound (SMILES): CCCCNC(=O)N1CCC(O)(c2cccc(NC(=N)c3cccs3)c2)CC1
InChIKey: MROSJOJOSSPCOG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of eNOS (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.55, ALogP 3.98, HBA 4, HBD 4, PSA 88.45, QED 0.34
Compound (SMILES): CCCS(=O)(=O)N1CCC(O)(c2cccc(NC(=N)c3cccs3)c2)CC1
InChIKey: UJTJWZHEAQAZRO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of eNOS (unknown origin)
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 407.56, ALogP 3.21, HBA 5, HBD 3, PSA 93.49, QED 0.51
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(O)(c2cccc(NC(=N)c3cccs3)c2)CC1
InChIKey: LIGJQFOKGFRELA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of eNOS (unknown origin)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 407.56, ALogP 3.21, HBA 5, HBD 3, PSA 93.49, QED 0.52
Compound (SMILES): N=C(Nc1cccc(C2(O)CCN(CCc3cccc(Cl)c3Cl)CC2)c1)c1cccs1
InChIKey: MCJAIJOQBOPBDG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS assessed as conversion of L-arginine to citrulline after 30 mins
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 474.46, ALogP 6.02, HBA 4, HBD 3, PSA 59.35, QED 0.3
Compound (SMILES): N=C(Nc1cccc(C2(O)CCN(CCc3ccc(Cl)c(Cl)c3)CC2)c1)c1cccs1
InChIKey: FJTTWZZTZPJTOO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of eNOS (unknown origin)
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 474.46, ALogP 6.02, HBA 4, HBD 3, PSA 59.35, QED 0.3
Compound (SMILES): Clc1c2c(nc3ccccc13)CCCC2
InChIKey: IYPJWKLHPNECFJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 83.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 217.7, ALogP 3.77, HBA 1, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): Clc1ccc2c(Cl)c3c(nc2c1)CCCC3
InChIKey: UPHWUTWIUIWUJB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.14, ALogP 4.42, HBA 1, HBD 0, PSA 12.89, QED 0.68
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: DKUSVKBLJWMOFH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 0.129 nM (pChEMBL 9.890000343322754)
Descriptors: MW 520.72, ALogP 7.88, HBA 4, HBD 3, PSA 66.05, QED 0.18
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: JZNCJJQQLROFJQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 534.75, ALogP 8.27, HBA 4, HBD 3, PSA 66.05, QED 0.16
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: OSSPSHRRZUSXJJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 548.78, ALogP 8.66, HBA 4, HBD 3, PSA 66.05, QED 0.15
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: FHUVJFQMWJHJJK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 562.8, ALogP 9.05, HBA 4, HBD 3, PSA 66.05, QED 0.13
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: QUENBTRQOPYVCF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 0.908 nM (pChEMBL 9.039999961853027)
Descriptors: MW 576.83, ALogP 9.44, HBA 4, HBD 3, PSA 66.05, QED 0.12
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: ABPFXCIYLKVLDK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 6.94 nM (pChEMBL 8.15999984741211)
Descriptors: MW 604.88, ALogP 10.22, HBA 4, HBD 3, PSA 66.05, QED 0.1
Compound (SMILES): O=C(O)c1cc2c(-n3cc(-c4ccccc4)nn3)cccc2n1O
InChIKey: FRNMLTUFRZNRMN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDHA4 using 0.025 to 1 mM sodium pyruvate as substrate measured every 30 secs for 5 mins by Lineweaver-Burk plot analysis in presence of NADH
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 320.31, ALogP 2.82, HBA 6, HBD 2, PSA 93.17, QED 0.57
Compound (SMILES): O=C(O)c1cccc(-c2cn(-c3cccc4c3cc(C(=O)O)n4O)nn2)c1
InChIKey: MFUPOHGAQSPUSQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDHA4 using 0.025 to 1 mM sodium pyruvate as substrate measured every 30 secs for 5 mins by Lineweaver-Burk plot analysis in presence of NADH
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 364.32, ALogP 2.52, HBA 7, HBD 3, PSA 130.47, QED 0.47
Compound (SMILES): O=C(O)c1cccc(-c2cn(-c3ccc4cc(C(=O)O)n(O)c4c3)nn2)c1
InChIKey: UFRWPTWGKNOSGP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDHA4 using 0.025 to 1 mM sodium pyruvate as substrate measured every 30 secs for 5 mins by Lineweaver-Burk plot analysis in presence of NADH
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 364.32, ALogP 2.52, HBA 7, HBD 3, PSA 130.47, QED 0.47
Compound (SMILES): O=C(O)c1cc2ccc(-n3cc(CCCc4cn(-c5ccc6cc(C(=O)O)n(O)c6c5)nn4)nn3)cc2n1O
InChIKey: BQASVBUVRAVWLZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDHA4 using 0.025 to 1 mM sodium pyruvate as substrate measured every 30 secs for 5 mins by Lineweaver-Burk plot analysis in presence of NADH
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 528.49, ALogP 2.8, HBA 12, HBD 4, PSA 186.34, QED 0.21
Compound (SMILES): Cc1cc(C)c(CCCCN(CCCCc2c(C)cc(C)c(O)c2C)Cc2ccccc2)c(C)c1O
InChIKey: YSPAYSATMKNVDU-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Time-dependent inhibition of Trypanosoma cruzi trypanothione reductase assessed as stabilization of enzyme-inhibitor complexes using TS2 as substrate by DTNB-coupled assay
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 487.73, ALogP 7.8, HBA 3, HBD 2, PSA 43.7, QED 0.26
Compound (SMILES): C=CCOc1ccccc1C(=O)NO
InChIKey: WFRLWFJVGASGHR-UHFFFAOYSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human DNA ligase 1 expressed in Escherichia coli BL21 (DE3) using 22-mer and 18-mer DNA complementary strand as substrate after 1 hr by 15% polyacrylamide gel electrophoresis
Measurement: IC50 = 59300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 193.2, ALogP 1.37, HBA 3, HBD 2, PSA 58.56, QED 0.43
Compound (SMILES): CCNC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: OZXPSVBSQRGYFB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 502.5, ALogP 4.63, HBA 6, HBD 2, PSA 103.64, QED 0.38
Compound (SMILES): CCCNC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: SVQVTOASDHWZRZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 516.52, ALogP 5.02, HBA 6, HBD 2, PSA 103.64, QED 0.34
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: QSFGBNSTSAEDNQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 544.53, ALogP 4.35, HBA 7, HBD 1, PSA 104.08, QED 0.38
Compound (SMILES): O=[N+]([O-])c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCN(CCO)CC4)cc23)c1
InChIKey: IEQYRWPMNVPDLX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells after 30 mins by FluxOR thallium assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 475.47, ALogP 3.89, HBA 7, HBD 2, PSA 94.77, QED 0.4
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(C#N)c4)c3c2)CC1
InChIKey: XKPVANIUEZWDCZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 425.46, ALogP 4.49, HBA 5, HBD 1, PSA 55.19, QED 0.67
Compound (SMILES): CC(=O)c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCN(C)CC4)cc23)c1
InChIKey: MXUQISHOEKMUEI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 442.49, ALogP 4.82, HBA 5, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(C(N)=O)c4)c3c2)CC1
InChIKey: WJJZMIDFAFLAJO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 443.47, ALogP 3.72, HBA 5, HBD 2, PSA 74.49, QED 0.63
Compound (SMILES): CNC(=O)c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCN(C)CC4)cc23)c1
InChIKey: GYBHCGHJLWGWKL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 457.5, ALogP 3.98, HBA 5, HBD 2, PSA 60.5, QED 0.61
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(N)c4)c3c2)CC1
InChIKey: SHXZIAYIFMVRPO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 415.46, ALogP 4.2, HBA 5, HBD 2, PSA 57.42, QED 0.63
Compound (SMILES): COC(=O)Nc1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCN(C)CC4)cc23)c1
InChIKey: ZGXCFTIWGSHLOH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 473.5, ALogP 4.8, HBA 6, HBD 2, PSA 69.73, QED 0.56
Compound (SMILES): CCNC(=O)Nc1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCN(C)CC4)cc23)c1
InChIKey: HUKYLPYIYFELMJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 486.54, ALogP 4.76, HBA 5, HBD 3, PSA 72.53, QED 0.47
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(NS(C)(=O)=O)c4)c3c2)CC1
InChIKey: UQZKWVVACINLNO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 493.56, ALogP 3.99, HBA 6, HBD 2, PSA 77.57, QED 0.54
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc5nonc45)c3c2)CC1
InChIKey: SHNNJOOHYANVQG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 442.45, ALogP 4.15, HBA 7, HBD 1, PSA 70.32, QED 0.51
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4ccc5cccnc5c4)c3c2)CC1
InChIKey: XXERFIJBIUXNLE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 451.5, ALogP 5.17, HBA 5, HBD 1, PSA 44.29, QED 0.46
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4ccc5cc[nH]c5c4)c3c2)CC1
InChIKey: MZSNWFAWOORVQW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 439.49, ALogP 5.1, HBA 4, HBD 2, PSA 47.19, QED 0.46
Compound (SMILES): [2H]C(Nc1cc(C(F)(F)F)cc2ncc(N3CCN(C)CC3)cc12)c1cccc([N+](=O)[O-])c1
InChIKey: JIYPGFPFAVEPFX-YSOHJTORSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 445.45, ALogP 4.53, HBA 6, HBD 1, PSA 74.54, QED 0.46
Compound (SMILES): [2H]C(Nc1cc(C(F)(F)F)cc2ncc(N3CCN(C(C)=O)CC3)cc12)c1cccc([N+](=O)[O-])c1
InChIKey: DORMVCLDXDMKMM-YSOHJTORSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 473.46, ALogP 4.44, HBA 6, HBD 1, PSA 91.61, QED 0.44
Compound (SMILES): [2H]C([2H])(O)CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: IEQYRWPMNVPDLX-KNXIQCGSSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 475.47, ALogP 3.89, HBA 7, HBD 2, PSA 94.77, QED 0.4
Compound (SMILES): [2H]C(Nc1cc(C(F)(F)F)cc2ncc(N3CCN(CC([2H])([2H])O)CC3)cc12)c1cccc([N+](=O)[O-])c1
InChIKey: IEQYRWPMNVPDLX-BAVZAHHNSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 475.47, ALogP 3.89, HBA 7, HBD 2, PSA 94.77, QED 0.4
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(OC)cc1
InChIKey: ABROZELOESXQIE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.49, ALogP 4.97, HBA 6, HBD 0, PSA 59.32, QED 0.54
Compound (SMILES): COc1ccc(-c2c(C(=O)O)sc(SC(C)C)c2C#N)cc1
InChIKey: IPQWKNOXOTZXOP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 333.43, ALogP 4.49, HBA 5, HBD 1, PSA 70.32, QED 0.82
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(O)cc1
InChIKey: MUYFXOAZWMWRFW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 347.46, ALogP 4.67, HBA 6, HBD 1, PSA 70.32, QED 0.63
Compound (SMILES): CC(C)Sc1sc(C(=O)O)c(-c2ccc(O)cc2)c1C#N
InChIKey: KJWTWDKARFFWKD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 319.41, ALogP 4.19, HBA 5, HBD 2, PSA 81.32, QED 0.83
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1cccc(OC)c1
InChIKey: ZUUUSLKOJABTKR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.49, ALogP 4.97, HBA 6, HBD 0, PSA 59.32, QED 0.54
Compound (SMILES): COc1cccc(-c2c(C(=O)O)sc(SC(C)C)c2C#N)c1
InChIKey: KOCJNQVOESCPKY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 333.43, ALogP 4.49, HBA 5, HBD 1, PSA 70.32, QED 0.82
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1cccc(O)c1
InChIKey: AQKRGPWGGAMRMX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 347.46, ALogP 4.67, HBA 6, HBD 1, PSA 70.32, QED 0.63
Compound (SMILES): CC(C)Sc1sc(C(=O)O)c(-c2cccc(O)c2)c1C#N
InChIKey: BZWZHYAJARAXLG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.41, ALogP 4.19, HBA 5, HBD 2, PSA 81.32, QED 0.83
Compound (SMILES): COc1ccccc1-c1c(C(=O)O)sc(SC(C)C)c1C#N
InChIKey: VOZVJNLCCLWQQP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.43, ALogP 4.49, HBA 5, HBD 1, PSA 70.32, QED 0.82