lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc2c(c1)CNc1c(Nc3ccc(F)c(Cl)c3)ncnc1O2
InChIKey: BTNALJYZXFMSPP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 357.78, ALogP 4.31, HBA 6, HBD 3, PSA 85.09, QED 0.59
Compound (SMILES): CC(C)(Oc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O
InChIKey: RLVYPMNNCPDSSP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 474.91, ALogP 6.36, HBA 5, HBD 1, PSA 74.22, QED 0.33
Compound (SMILES): CC(=O)N1Cc2cc(-c3cccc(NS(C)(=O)=O)c3)ccc2CCc2cc(Cl)ccc21
InChIKey: SWXZWMCGDZBQHU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 454.98, ALogP 5.03, HBA 3, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): Cc1ccc(-c2cccc(-c3cc(C(N)=O)cc(C(=O)O)c3)c2)cc1
InChIKey: RYSLAQISVNDTBT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Competitive inhibition against human DHODH
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.37, ALogP 4.13, HBA 2, HBD 2, PSA 80.39, QED 0.75
Compound (SMILES): NC(=O)c1cc(C(=O)O)cc(-c2cccc(-c3ccccc3)c2)c1
InChIKey: WFVDZJNQNZHTDG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Competitive inhibition against human DHODH
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.34, ALogP 3.82, HBA 2, HBD 2, PSA 80.39, QED 0.77
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCCCCO)cc2)[C@H]1C(=O)NO
InChIKey: ZWHIVWLHYJCFFA-SFHVURJKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 456.59, ALogP 1.62, HBA 7, HBD 3, PSA 116.17, QED 0.24
Compound (SMILES): Cc1ccccc1NC(=O)c1ccccc1Cn1ccc2ncnc-2c1
InChIKey: HJOSDUGIQGXUKT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 3.99, HBA 4, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): Cc1cccc(-c2cccc(-c3cc(C(N)=O)cc(C(=O)O)c3)c2)c1
InChIKey: SLKLLQCVJHLTOC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Competitive inhibition against human DHODH
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 331.37, ALogP 4.13, HBA 2, HBD 2, PSA 80.39, QED 0.75
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4cc(OC(C)(C)C(N)=O)ccc4n3)[C@H]12
InChIKey: FTBZGCMPZJGPSL-QLOHWBPLSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 462.59, ALogP 4.89, HBA 5, HBD 1, PSA 91.51, QED 0.64
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1ccccc1Cn1ccc2cnccc21
InChIKey: XJUXLYNNCBKFAC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 412.49, ALogP 4.17, HBA 5, HBD 1, PSA 59.39, QED 0.53
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1ccccc1Cn1ccc2ncnc-2c1
InChIKey: PITPGNOUSHKACV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 413.48, ALogP 3.52, HBA 6, HBD 1, PSA 72.28, QED 0.54
Compound (SMILES): Clc1ccc2c(c1)CNc1c(Nc3cccc(Br)c3)ncnc1O2
InChIKey: MRWAZVPCMKBBCK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 403.67, ALogP 5.35, HBA 5, HBD 2, PSA 59.07, QED 0.6
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)CNc1c(Nc3cccc(Br)c3)ncnc1O2
InChIKey: JCKYGUUVRSHCJN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 462.33, ALogP 4.07, HBA 7, HBD 3, PSA 105.24, QED 0.54
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4cc(OCC(=O)Nc5ccccc5)ccc4n3)[C@H]12
InChIKey: BDBPAVHTWMVWHN-SORLVKKQSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 510.63, ALogP 6.27, HBA 5, HBD 1, PSA 77.52, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1Cn1ccc2cnccc21
InChIKey: JODPSFDUTOWDBO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 396.28, ALogP 5.64, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): N#CCN(Cc1ccccc1)C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2
InChIKey: DWTOEAXPNJPPOA-VJJCQHNBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.47, ALogP 3.08, HBA 3, HBD 1, PSA 70.12, QED 0.84
Compound (SMILES): CC(=O)N1Cc2cc(-c3cccc(CN)c3)ccc2CCc2cc(Cl)ccc21
InChIKey: VCTBKMMVOHSDPN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 390.91, ALogP 5.12, HBA 2, HBD 1, PSA 46.33, QED 0.66
Compound (SMILES): COC(=O)c1cccc(-c2ccc3c(c2)CN(C(C)=O)c2ccc(Cl)cc2CC3)c1
InChIKey: JVFNIOTVVPMJQP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 419.91, ALogP 5.45, HBA 3, HBD 0, PSA 46.61, QED 0.52
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4cc(OC(C)(C)C(=O)Nc5ccccc5)ccc4n3)[C@H]12
InChIKey: SGSIORSJENPJRP-SPDBTRRFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 538.69, ALogP 7.05, HBA 5, HBD 1, PSA 77.52, QED 0.34
Compound (SMILES): Cc1cc2c(cc1Br)c(=O)oc1c(C)c(O)ccc12
InChIKey: DIEUOVJMDVAUFW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 319.15, ALogP 4.03, HBA 3, HBD 1, PSA 50.44, QED 0.5
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc3c(C(F)(F)F)cc(=O)oc3c2Cl)cc1)C(=O)O
InChIKey: WIVHGBANKUQAAB-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 512.91, ALogP 6.36, HBA 5, HBD 1, PSA 85.97, QED 0.25
Compound (SMILES): CCn1ncn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: GWERFVJRQFKXQG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 377.35, ALogP 3.39, HBA 6, HBD 0, PSA 75.98, QED 0.55
Compound (SMILES): Ic1ccc2c(c1)N(c1ccccc1)c1cc(Nc3ccc4nc5ccc(I)cc5[n+](-c5ccccc5)c4c3)ccc1N2
InChIKey: DRLPKIYKZSQYRJ-UHFFFAOYSA-O
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of SIGKAFKILGYPDYD binding to biotinylated Gbeta1gamma2 (unknown origin) incubated for 1 hr by phage ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 780.43, ALogP 10.14, HBA 4, HBD 2, PSA 44.07, QED 0.11
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc([N+](=O)[O-])ccc4O)c3O)nc2c1
InChIKey: QULCDCSDZRDMGW-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 505.44, ALogP 3.14, HBA 8, HBD 7, PSA 236.75, QED 0.08
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(N)ccc4O)c3O)nc2c1
InChIKey: AMGXRQZYBAYPOZ-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 475.46, ALogP 2.82, HBA 7, HBD 8, PSA 219.63, QED 0.09
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCN2CCc3ccccc32)c1
InChIKey: IYQYYEJBWONMDP-NRFANRHFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 393.53, ALogP 3.32, HBA 3, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccc(C#Cc2ccccn2)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: ABWJLPUEOQEFRZ-DIKLSXIISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 703.84, ALogP 3.83, HBA 8, HBD 5, PSA 153.12, QED 0.12
Compound (SMILES): C(=C/c1cncc(OCCCc2c[nH]c3ccccc23)c1)\c1ccncc1
InChIKey: VYPYCUAFXDWFHP-BQYQJAHWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 355.44, ALogP 5.14, HBA 3, HBD 1, PSA 50.8, QED 0.47
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1cccc(Br)c1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: BCYSBIIPSLIKRS-UNMGZEBXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 681.63, ALogP 3.8, HBA 7, HBD 5, PSA 140.23, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)NCC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: GTOFARSZXYDPTC-SFHVURJKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 513.64, ALogP 1.98, HBA 8, HBD 3, PSA 134.27, QED 0.3
Compound (SMILES): Cc1cc(C)c2c(c1)C(O)CCC2
InChIKey: RIRIMDYRPXOLHI-UHFFFAOYSA-N
Target: UDP-glucuronosyltransferase 2B17 (SINGLE PROTEIN), Homo sapiens
UniProt: O75795
Assay: Competitive inhibition of UGT2B17-catalyzed scopoletin glucuronidation
Measurement: Ki = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 176.26, ALogP 2.67, HBA 1, HBD 1, PSA 20.23, QED 0.64
Compound (SMILES): CCCCC(NC(=O)[C@@H]1C2CC([C@H]3C[C@@H]23)N1C(=O)[C@@H](NC(=O)C(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: UYLQXKWHNWDWEV-GQPLSKGDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 734.94, ALogP 2.64, HBA 7, HBD 4, PSA 174.09, QED 0.2
Compound (SMILES): N#Cc1ccc(O)c(-c2cc(C(CC(=O)O)C(=O)O)cc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)c1
InChIKey: MGVLXIYJTNHUAZ-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 485.46, ALogP 3.11, HBA 7, HBD 7, PSA 217.4, QED 0.15
Compound (SMILES): Cc1cc(C)cc(-c2cc(C(CC(=O)O)C(=O)O)cc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)c1
InChIKey: UVIJWRMLDILQQM-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 472.5, ALogP 4.15, HBA 5, HBD 6, PSA 173.38, QED 0.17
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccccc1Cn1cnc2ccccc21
InChIKey: QLVAQNDWGRZNQS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.83, ALogP 4.99, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): COc1cc2ncn(Cc3ccccc3C(=O)Nc3ccc(Cl)cc3)c2cc1OC
InChIKey: MVFRQFHVENDAOT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 421.88, ALogP 5.01, HBA 5, HBD 1, PSA 65.38, QED 0.48
Compound (SMILES): CC(=O)c1ccccc1-c1ccc2c(c1)CN(C(C)=O)c1ccc(Cl)cc1CC2
InChIKey: NSZPQQAEQKCCQG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 403.91, ALogP 5.86, HBA 2, HBD 0, PSA 37.38, QED 0.5
Compound (SMILES): CC(=O)c1cccc(-c2cc(C(CC(=O)O)C(=O)O)cc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)c1
InChIKey: YZJXJVFIOXDWAC-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 486.48, ALogP 3.73, HBA 6, HBD 6, PSA 190.45, QED 0.12
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(N)c4)c3O)nc2c1
InChIKey: IIMYBQWIPLDUKU-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 459.46, ALogP 3.11, HBA 6, HBD 7, PSA 199.4, QED 0.12
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4cc(-c5ccsc5)ccc4n3)[C@H]12
InChIKey: LPZKLOBYGQYQQL-RKIHOISDSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 443.61, ALogP 6.98, HBA 4, HBD 0, PSA 39.19, QED 0.41
Compound (SMILES): COc1cc2c(=O)oc3c(C)c(O)ccc3c2cc1Br
InChIKey: FXBMDSKREWJJLA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.15, ALogP 3.73, HBA 4, HBD 1, PSA 59.67, QED 0.54
Compound (SMILES): O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1
InChIKey: UEJJHQNACJXSKW-VIFPVBQESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 258.23, ALogP 0.09, HBA 4, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): Brc1cccc(Nc2ncnc3c2NCc2cc(Br)ccc2O3)c1
InChIKey: GACPHRAIWYJVFZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 448.12, ALogP 5.46, HBA 5, HBD 2, PSA 59.07, QED 0.55
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(OC(F)F)c4)c3O)nc2c1
InChIKey: ZGOLRRUGSXSCCK-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 510.45, ALogP 4.13, HBA 6, HBD 6, PSA 182.61, QED 0.14
Compound (SMILES): COc1ccccc1-c1cc(C(CC(=O)O)C(=O)O)cc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: HVNXYZZCSQONQC-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 474.47, ALogP 3.54, HBA 6, HBD 6, PSA 182.61, QED 0.17
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4cc(-c5cccs5)ccc4n3)[C@H]12
InChIKey: SKKQQWRZSZAAEU-DZKNTESXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 443.61, ALogP 6.98, HBA 4, HBD 0, PSA 39.19, QED 0.41
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4cc(NC(=O)c5ccccc5)ccc4n3)[C@H]12
InChIKey: WBKOLIBQUNCXHM-QKSZKGCUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 480.61, ALogP 6.5, HBA 4, HBD 1, PSA 68.29, QED 0.43
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCN2CCc3cc(Cl)ccc32)c1
InChIKey: XGEOFLZCNAEENF-NRFANRHFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 427.98, ALogP 3.97, HBA 3, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): CC/C=C/c1cc2c(cc1Br)c(=O)oc1c(C)c(O)ccc12
InChIKey: SRRGDPQTGBTWFA-SNAWJCMRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 359.22, ALogP 5.15, HBA 3, HBD 1, PSA 50.44, QED 0.51
Compound (SMILES): Cc1cc(C)c2c(c1)c(=O)oc1c(C)c(O)ccc12
InChIKey: FMEFVOSLOWRVPQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 254.28, ALogP 3.58, HBA 3, HBD 1, PSA 50.44, QED 0.49
Compound (SMILES): Cn1cnn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: GTLAYADJMQDCQJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 363.33, ALogP 2.91, HBA 6, HBD 0, PSA 75.98, QED 0.55
Compound (SMILES): Cn1ncn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: KCWCNDXYAPQOHU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 363.33, ALogP 2.91, HBA 6, HBD 0, PSA 75.98, QED 0.55
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4ccc(F)c(Cl)c4)c3O)nc2c1
InChIKey: APQDQWINBMDYJM-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 496.88, ALogP 4.32, HBA 5, HBD 6, PSA 173.38, QED 0.16
Compound (SMILES): CCOc1ccc2nc(/C=C/[C@H]3[C@@H]4CCCC[C@H]4C[C@H]4C(=O)O[C@H](C)[C@@H]34)ccc2c1
InChIKey: MCHAMPNGDHQHSP-QLOHWBPLSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 405.54, ALogP 5.65, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4cc(OCc5ccccc5)ccc4n3)[C@H]12
InChIKey: JWNRFGQKDCUYGJ-YMUVRFIZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 467.61, ALogP 6.83, HBA 4, HBD 0, PSA 48.42, QED 0.39
Compound (SMILES): N[C@H](CCc1cnc(Cl)c(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: CFYHQUNHGODMIT-GZNAHNRGSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.93, ALogP 5.28, HBA 3, HBD 2, PSA 67.59, QED 0.41
Compound (SMILES): N[C@H](CNc1cnc(Cl)c(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: VCAXLNIRWGJTJA-UEKDZROGSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 403.92, ALogP 4.76, HBA 4, HBD 3, PSA 79.62, QED 0.39
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccc(F)cn4)c3)cnc2n1
InChIKey: QSEBFHRZNPGODU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 367.36, ALogP 3.36, HBA 6, HBD 1, PSA 76.2, QED 0.6
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncccc4F)c3)cnc2n1
InChIKey: WIACWFSVQJVNGF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 367.36, ALogP 3.36, HBA 6, HBD 1, PSA 76.2, QED 0.6
Compound (SMILES): C[C@@H](C#N)N(C)C(=O)[C@@H](N)C(C)(C)C
InChIKey: KNARVBXGIRZZRK-JGVFFNPUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 197.28, ALogP 0.73, HBA 3, HBD 1, PSA 70.12, QED 0.71
Compound (SMILES): N[C@H](CNc1cnc(Cl)c(/C=C/c2ccncc2)c1)CC1CNc2ccccc21
InChIKey: UIJYBPOFYCKFKS-BGCYOVRJSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 405.93, ALogP 4.64, HBA 5, HBD 3, PSA 75.86, QED 0.5
Compound (SMILES): N[C@H](CNc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: RIFDHCXNKIEZPC-XJDXJNMNSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 369.47, ALogP 4.11, HBA 4, HBD 3, PSA 79.62, QED 0.46
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCCCCN)cc2)[C@H]1C(=O)NO
InChIKey: LHUIUEQQDGBKCU-SFHVURJKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 455.6, ALogP 1.59, HBA 7, HBD 3, PSA 121.96, QED 0.24
Compound (SMILES): Cc1cccc(NC(=O)c2ccccc2Cn2ccc3cnccc32)c1
InChIKey: NDJYMUHSOSYJNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 341.41, ALogP 4.65, HBA 3, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: KNJGJMPLAFPORU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 482.55, ALogP 6.66, HBA 5, HBD 1, PSA 74.22, QED 0.27
Compound (SMILES): C[C@H](C#N)N(C)C(=O)[C@@H](N)C(C)(C)C
InChIKey: KNARVBXGIRZZRK-HTQZYQBOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 197.28, ALogP 0.73, HBA 3, HBD 1, PSA 70.12, QED 0.71
Compound (SMILES): CC(=O)N1Cc2cc(-c3ccccc3NS(C)(=O)=O)ccc2CCc2cc(Cl)ccc21
InChIKey: CWIJHJSDKKIYOD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 454.98, ALogP 5.03, HBA 3, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4ccccc4O)c3O)nc2c1
InChIKey: ZWPGTVHFMUKOEV-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 460.45, ALogP 3.24, HBA 6, HBD 7, PSA 193.61, QED 0.16
Compound (SMILES): NCC(c1ccccc1)c1cncc(/C=C/c2ccncc2)c1
InChIKey: PSKXKMKENKURHT-VOTSOKGWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 301.39, ALogP 3.74, HBA 3, HBD 1, PSA 51.8, QED 0.78
Compound (SMILES): Cc1cc(C)c2c(c1)[C@@H](O)CCC2
InChIKey: RIRIMDYRPXOLHI-LBPRGKRZSA-N
Target: UDP-glucuronosyltransferase 2B17 (SINGLE PROTEIN), Homo sapiens
UniProt: O75795
Assay: Inhibition of UGT2B17
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 176.26, ALogP 2.67, HBA 1, HBD 1, PSA 20.23, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)c2ccccc2Cn2ccc3ncnc-3c2)c1
InChIKey: YUIZUBRPNKCUBP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 342.4, ALogP 3.99, HBA 4, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): Cc1ccccc1NC(=O)c1ccccc1Cn1ccc2cnccc21
InChIKey: OVCFBVYDPWTHRG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP 4.65, HBA 3, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): N[C@H](COc1cncc(/C=C/c2ccnc(NCc3ccccc3)c2)c1)Cc1c[nH]c2ccccc12
InChIKey: VYSCVTWBPNLALC-BKRCECSGSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 475.6, ALogP 5.69, HBA 5, HBD 3, PSA 88.85, QED 0.24
Compound (SMILES): N[C@H](COc1cncc(/C=C/c2ccnc(-n3ccc4ccccc43)c2)c1)Cc1c[nH]c2ccccc12
InChIKey: HJGRQCRBHSDOIH-OGJPMFGRSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 485.59, ALogP 6.02, HBA 5, HBD 2, PSA 81.75, QED 0.28
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4cc(OCC(=O)O)ccc4n3)[C@H]12
InChIKey: CETIIUKXFMSWEH-GGKDEEGVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 435.52, ALogP 4.72, HBA 5, HBD 1, PSA 85.72, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@H]1CCOC1O
InChIKey: BPDWJQKYAHEPMF-JDOXGFRHSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P07384
Assay: Inhibition of isolated human calpain1
Measurement: IC50 = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 558.66, ALogP 1.51, HBA 9, HBD 6, PSA 158.25, QED 0.21
Compound (SMILES): C=CCN(CC#N)C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2
InChIKey: XRNKUHKVLKUHHK-UZZMVUAXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 287.41, ALogP 2.07, HBA 3, HBD 1, PSA 70.12, QED 0.62
Compound (SMILES): Cc1cccc(-c2cc(C(CC(=O)O)C(=O)O)cc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)c1
InChIKey: WNBXSHDGFJUTNR-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 458.47, ALogP 3.84, HBA 5, HBD 6, PSA 173.38, QED 0.18
Compound (SMILES): COc1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2
InChIKey: YMAOSTACJJXCJE-PSASIEDQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells
Measurement: Ki = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 219.29, ALogP 0.81, HBA 4, HBD 1, PSA 37.39, QED 0.76
Compound (SMILES): Cc1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2
InChIKey: YCGIBRPJFAKJEZ-MWLCHTKSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 203.29, ALogP 1.11, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(C(F)(F)F)nc3N21
InChIKey: CTPWPURTEYFXDP-VXNVDRBHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 257.26, ALogP 1.82, HBA 3, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(CO)nc3N21
InChIKey: UKUYYAKTAQAUQY-LDYMZIIASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells
Measurement: Ki = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 219.29, ALogP 0.3, HBA 4, HBD 2, PSA 48.39, QED 0.71
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc(OC(F)(F)F)cc2Cl)cc1)C(=O)O
InChIKey: QBIMTNROIVLDKB-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.88, ALogP 6.13, HBA 4, HBD 1, PSA 64.99, QED 0.41
Compound (SMILES): CN(CC#N)C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2
InChIKey: GKLTVBXZEHYZKR-OEXLFXSVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 261.37, ALogP 1.51, HBA 3, HBD 1, PSA 70.12, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccccc1Cn1ccc2cccnc21
InChIKey: IHVQLUQABNAWJT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.83, ALogP 4.99, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): COCc1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2
InChIKey: AUVNCNYPOJVIRZ-BXKDBHETSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 233.31, ALogP 0.95, HBA 4, HBD 1, PSA 37.39, QED 0.83
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)ccc3O)nc2c1
InChIKey: RJQZEHJZWOBYSG-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 368.35, ALogP 1.86, HBA 5, HBD 6, PSA 173.38, QED 0.28
Compound (SMILES): CC(=O)N1Cc2ccccc2CSc2cc(S(C)(=O)=O)ccc21
InChIKey: DFFMWVCVVVAYIA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.46, ALogP 3.25, HBA 4, HBD 0, PSA 54.45, QED 0.79
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2cccnc2)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: QPEXKJZILBODNL-NGXTUNLOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 679.82, ALogP 4.1, HBA 8, HBD 5, PSA 153.12, QED 0.14
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1CCCN=C(N)N
InChIKey: VXVQZXYFPLAEJW-NLSYYIHOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity to MC1 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 628.77, ALogP 2.41, HBA 6, HBD 5, PSA 172.37, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1Cc2ccccc2CN1
InChIKey: ZKTNTRAJYNNFHC-UJOGNLFBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity to MC1 receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 582.75, ALogP 2.88, HBA 5, HBD 5, PSA 132.57, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(C)O)C(=O)N[C@H]1CCOC1O
InChIKey: WNILNJHVHCOVFU-DUEUCFDNSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P07384
Assay: Inhibition of isolated human calpain1
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 572.68, ALogP 1.89, HBA 9, HBD 6, PSA 158.25, QED 0.2
Compound (SMILES): Cc1ccc(Nc2nnc(-c3cccc4cnccc34)c3ccccc23)c(F)c1
InChIKey: ZRNGOZTZOAPNLD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 380.43, ALogP 6.04, HBA 4, HBD 1, PSA 50.7, QED 0.41
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)NN(CC1CC1)C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1)C1CCCCC1
InChIKey: OOWVFLNNYVFHSZ-DBESADCWSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 698.82, ALogP 2.57, HBA 8, HBD 6, PSA 212.34, QED 0.1
Compound (SMILES): CCCCC(NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: YFYHDVOVFZQTQE-UKRMLWEFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 712.89, ALogP 2.61, HBA 8, HBD 4, PSA 183.32, QED 0.21
Compound (SMILES): CC(C)CC(NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: ROOGAFNCGGSPCK-DOCQBQAVSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 738.93, ALogP 3, HBA 8, HBD 4, PSA 183.32, QED 0.21
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)c1ccccc1
InChIKey: SIORZSNWZVSXNL-UKRMLWEFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 709.89, ALogP 1.79, HBA 7, HBD 5, PSA 186.12, QED 0.19
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccccc1Cn1ccc2cnccc21
InChIKey: XCVVKLXLFZTEAQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 361.83, ALogP 4.99, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccccc1Cn1ccc2ncnc-2c1
InChIKey: ZNMWUAFTZNVWBG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 362.82, ALogP 4.34, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): Fc1ccc2c(c1)CNc1c(Nc3cccc(Br)c3)ncnc1O2
InChIKey: XGTMECPFTNLHDK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 387.21, ALogP 4.84, HBA 5, HBD 2, PSA 59.07, QED 0.66
Compound (SMILES): COc1ccc2c(c1)Oc1ncnc(Nc3cccc(Br)c3)c1NC2
InChIKey: VQWKLJQKUJWIKG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 399.25, ALogP 4.71, HBA 6, HBD 2, PSA 68.3, QED 0.67
Compound (SMILES): CC(=O)N1Cc2ccccc2CSc2cc(C)ccc21
InChIKey: JPOGMKIGIZBKSJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 283.4, ALogP 4.15, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CC(=O)N1Cc2ccccc2/C=C\c2cc(Cl)ccc21
InChIKey: BYABXPOAEUFHNY-SREVYHEPSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 283.76, ALogP 4.38, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CC(=O)N1Cc2ccccc2CCc2cc(Cl)ccc21
InChIKey: QHTUSVKYYCYCBG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 285.77, ALogP 3.99, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): Cc1cc2cc(Nc3nnc(-c4cccc5cnccc45)c4ccccc34)ccc2[nH]1
InChIKey: MQRUSXADWHWDQB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 401.47, ALogP 6.38, HBA 4, HBD 2, PSA 66.49, QED 0.36
Compound (SMILES): Clc1ccc(Nc2nnc(-c3cccc4ncccc34)c3ccccc23)cc1
InChIKey: VVRWLJGQRVQPPA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.85, ALogP 6.24, HBA 4, HBD 1, PSA 50.7, QED 0.4
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(OC(F)(F)F)cc2)c1
InChIKey: NOGPDFYAILRYLC-FQEVSTJZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 451.49, ALogP 4.27, HBA 4, HBD 3, PSA 79.46, QED 0.47
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1c(Br)cc(Br)cc12
InChIKey: XZVKALIVWLRZAJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 384.02, ALogP 4.49, HBA 3, HBD 1, PSA 50.44, QED 0.46
Compound (SMILES): COc1ccc2c(c1)CNc1c(Nc3cccc(Br)c3)ncnc1O2
InChIKey: UFZYNIZBKBEQKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 399.25, ALogP 4.71, HBA 6, HBD 2, PSA 68.3, QED 0.67
Compound (SMILES): Fc1ccc(Nc2ncnc3c2NCc2cc(Br)ccc2O3)cc1Cl
InChIKey: RXSWGOQRLDFWFT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 421.66, ALogP 5.49, HBA 5, HBD 2, PSA 59.07, QED 0.57
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)CN(C(C)=O)c1ccc(Cl)cc1CC2
InChIKey: TVXMSQFRAYUNQW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.9, ALogP 5.67, HBA 2, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): N=C(N)Nc1cccnc1[C@H]1C[C@@H](O)[C@H](NC(=N)N)C[C@@H]1NC(=N)N
InChIKey: VDGOUXBSQCLFIJ-BEYHFKMWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis LF by FRET assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 348.42, ALogP -1.67, HBA 5, HBD 10, PSA 218.82, QED 0.22
Compound (SMILES): N=C(N)Nc1ccc([C@H]2C[C@@H](O)[C@H](NC(=N)N)C[C@@H]2NC(=N)N)c2ccccc12
InChIKey: BWIIUOWSZLQPQH-SLBVQIDZSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis LF by FRET assay
Measurement: Ki = 31400 nM (pChEMBL 4.5)
Descriptors: MW 397.49, ALogP 0.09, HBA 4, HBD 10, PSA 205.93, QED 0.25
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(CSc1ccc(Cl)cc1)=CC(C)(C)N2
InChIKey: DKLYGWOPRPJURQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 421.99, ALogP 7.4, HBA 3, HBD 1, PSA 21.26, QED 0.43
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cncc(/C=C/c2ccncc2)c1
InChIKey: RFVBRKXQYUDGIO-LYSGITKLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 383.46, ALogP 3.64, HBA 4, HBD 3, PSA 96.69, QED 0.47
Compound (SMILES): Brc1cccc(Nc2ncnc3c2NCc2ccccc2O3)c1
InChIKey: WPYSHFFDOUQSGB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 369.22, ALogP 4.7, HBA 5, HBD 2, PSA 59.07, QED 0.69
Compound (SMILES): Fc1ccc(Nc2ncnc3c2NCc2ccccc2O3)cc1Cl
InChIKey: MQEVIMGKHUODPP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 342.76, ALogP 4.73, HBA 5, HBD 2, PSA 59.07, QED 0.7
Compound (SMILES): COc1cc(OC2CCN(C(C)=O)CC2)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1
InChIKey: PFFBKPJBLXBNND-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against EGFR
Measurement: IC50 = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 444.89, ALogP 4.56, HBA 6, HBD 1, PSA 76.58, QED 0.62
Compound (SMILES): N=C(N)Nc1cc(NC(=N)N)c2ccccc2c1[C@H]1C[C@@H](O)[C@H](NC(=N)N)C[C@@H]1NC(=N)N
InChIKey: GZKBLSDLBFVWEQ-MUYACECFSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis LF by FRET assay
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 454.54, ALogP -0.61, HBA 5, HBD 13, PSA 267.83, QED 0.2
Compound (SMILES): COc1ccc(F)cc1-c1cc(C(CC(=O)O)C(=O)O)cc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: ODBZBTDUGBBIBM-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 492.46, ALogP 3.68, HBA 6, HBD 6, PSA 182.61, QED 0.16
Compound (SMILES): CC1CCN([C@H]2C[C@@H](Oc3ccc(Cl)cc3)c3c(c4ccccc4n3CC3CCNCC3)C2=O)CC1
InChIKey: FLJLGJKLCGQKKZ-RRPNLBNLSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY1 receptor expressed in CHO cells
Measurement: IC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 506.09, ALogP 6.1, HBA 5, HBD 1, PSA 46.5, QED 0.45
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C2(C#N)CCCCC2)cc1O
InChIKey: OEQJXSVWDWNCHK-RBUKOAKNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat brain CB1 receptor
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 351.49, ALogP 5.84, HBA 3, HBD 2, PSA 64.25, QED 0.67
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnc2n1
InChIKey: PFJHXYJLEIZLGQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 385.35, ALogP 3.5, HBA 6, HBD 1, PSA 76.2, QED 0.58
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncccc4C#N)c3)cnc2n1
InChIKey: VBXZLYYHFDVNEN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 374.38, ALogP 3.09, HBA 7, HBD 1, PSA 99.99, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@H]1CCOC1O
InChIKey: DSYDMMPAZVEHMK-LIGNXBQPSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P07384
Assay: Inhibition of isolated human calpain1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 542.66, ALogP 2.53, HBA 8, HBD 5, PSA 138.02, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCOC1O
InChIKey: FYLLWVNXHDSOBP-XIIWGJLCSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P07384
Assay: Inhibition of isolated human calpain1
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 584.74, ALogP 3.56, HBA 8, HBD 5, PSA 138.02, QED 0.22
Compound (SMILES): CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: CNVKZYLQZYULJV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity against LXR alpha transiently transfected in HEK293 cells
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 413.34, ALogP 3.82, HBA 3, HBD 1, PSA 57.61, QED 0.78
Compound (SMILES): CN(c1ccc(C(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: UJIROJYBEYJMTN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity against LXR alpha transiently transfected in HEK293 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 345.34, ALogP 3.11, HBA 3, HBD 1, PSA 57.61, QED 0.93