lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCc1ccccc1)c1cc2ccccc2[nH]1
InChIKey: LANZFLJGXZCWQM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 264.33, ALogP 3.14, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): CN(CCc1ccccc1)C(=O)c1cc2ccccc2[nH]1
InChIKey: AXCDIZZRAGMQJQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 278.36, ALogP 3.48, HBA 1, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): CN(CCc1ccccc1)C(=O)c1cc2ccccc2n1C
InChIKey: PXOPMEWSZXPYFJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 292.38, ALogP 3.49, HBA 2, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): O=C(NCCCc1ccccc1)c1cc2ccccc2[nH]1
InChIKey: RUVMVFFYHGKXTD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 278.36, ALogP 3.53, HBA 1, HBD 2, PSA 44.89, QED 0.69
Compound (SMILES): CN(CCCc1ccccc1)C(=O)c1cc2ccccc2[nH]1
InChIKey: BLVCQEQYUJYJDJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 292.38, ALogP 3.87, HBA 1, HBD 1, PSA 36.1, QED 0.76
Compound (SMILES): Cn1c(C(=O)NCCCc2ccccc2)cc2ccccc21
InChIKey: VFMGLDXNLZBSHP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 292.38, ALogP 3.54, HBA 2, HBD 1, PSA 34.03, QED 0.72
Compound (SMILES): O=C(O)CSc1ccccc1
InChIKey: MOTOSAGBNXXRRE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 (unknown origin) expressed in CHO cells by FLIPR calcium assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 168.22, ALogP 1.86, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): O=C(O)CCC(=O)c1ccccc1
InChIKey: KMQLIDDEQAJAGJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Agonist activity at human Nur77 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 178.19, ALogP 1.73, HBA 2, HBD 1, PSA 54.37, QED 0.71
Compound (SMILES): CCN(CC)Cc1ccc(-c2ccc(CN(CC)CC)cc2)cc1
InChIKey: FFHSGMKASIXTRS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in Wistar rat brain membrane
Measurement: Ki = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 324.51, ALogP 5.04, HBA 2, HBD 0, PSA 6.48, QED 0.64
Compound (SMILES): N#Cc1ccc(-c2cnc3[nH]cc(NC(=O)c4cccnc4)c3c2)cc1
InChIKey: JTSLALYXYSRPGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Binding affinity to human PIM1
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 339.36, ALogP 3.75, HBA 4, HBD 2, PSA 94.46, QED 0.59
Compound (SMILES): NC(=O)c1ccc(-c2cc(C(N)=O)c(N)c(-c3ccc(S(N)(=O)=O)cc3)c2)cc1
InChIKey: QMTVJEFAHHTNDS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Binding affinity to human p38-gamma
Measurement: Kd = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 410.46, ALogP 1.45, HBA 5, HBD 4, PSA 172.36, QED 0.47
Compound (SMILES): O=C(CCC1CCCCC1)c1ccc(OC(F)F)c(OC2CCOC2)c1
InChIKey: PKBLAZWRJBDVSC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 368.42, ALogP 5, HBA 4, HBD 0, PSA 44.76, QED 0.61
Compound (SMILES): O=C(CCc1ccccc1)c1ccc(OC(F)F)c(OC2CCOC2)c1
InChIKey: CPRRZYUTSOZMLR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 362.37, ALogP 4.27, HBA 4, HBD 0, PSA 44.76, QED 0.66
Compound (SMILES): CCCCC(=O)c1ccc(OC(F)F)c(OC2CCOC2)c1
InChIKey: PHMCFPLOTTYPBF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 314.33, ALogP 3.83, HBA 4, HBD 0, PSA 44.76, QED 0.68
Compound (SMILES): O=C(CCc1ccccc1)c1ccc(OC(F)F)c(OC(F)F)c1
InChIKey: XQHOSMPOYDBZSO-UHFFFAOYSA-N
Target: Cyclic nucleotide specific phosphodiesterase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q53I59
Assay: Inhibition of Trypanosoma cruzi Y PDEC after 30 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 342.29, ALogP 4.7, HBA 3, HBD 0, PSA 35.53, QED 0.51
Compound (SMILES): O=C(CC1CCCCC1)c1ccc(OC(F)F)c(OC(F)F)c1
InChIKey: DIBFAFWXUWEHTI-UHFFFAOYSA-N
Target: Cyclic nucleotide specific phosphodiesterase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q53I59
Assay: Inhibition of Trypanosoma cruzi Y PDEC after 30 mins
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 334.31, ALogP 5.04, HBA 3, HBD 0, PSA 35.53, QED 0.52
Compound (SMILES): O=C(CCCc1ccccc1)c1ccc(OC(F)F)c(OC(F)F)c1
InChIKey: IHYIJARFQFSVJI-UHFFFAOYSA-N
Target: Cyclic nucleotide specific phosphodiesterase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q53I59
Assay: Inhibition of Trypanosoma cruzi Y PDEC after 30 mins
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.32, ALogP 5.1, HBA 3, HBD 0, PSA 35.53, QED 0.46
Compound (SMILES): COc1c(O)cc2c3c1-c1ccccc1CC3NC2=O
InChIKey: GZIYWFFLHNNYCO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 267.28, ALogP 2.41, HBA 3, HBD 2, PSA 58.56, QED 0.83
Compound (SMILES): CCN(CC)C(=O)CCCCc1ccc2c(c1)OCO2
InChIKey: GANVJBSNVYJUKL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 277.36, ALogP 3, HBA 3, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): Oc1ccc(-c2nsc(-c3cccc(O)c3)n2)cc1
InChIKey: PQJHQGDJUMPOAE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 270.31, ALogP 3.28, HBA 5, HBD 2, PSA 66.24, QED 0.75
Compound (SMILES): Oc1cccc(-c2nsc(-c3cccc(O)c3)n2)c1
InChIKey: OYXDKVOVGLCIIZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 270.31, ALogP 3.28, HBA 5, HBD 2, PSA 66.24, QED 0.75
Compound (SMILES): Oc1cccc(-c2cn(-c3cccc(O)c3)nn2)c1
InChIKey: KRTBMWIULWLCTM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 253.26, ALogP 2.35, HBA 5, HBD 2, PSA 71.17, QED 0.74
Compound (SMILES): CN(CCCc1ccccc1)C(=O)c1cc2ccccc2n1C
InChIKey: WCCBYXOCEYYKCC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 306.41, ALogP 3.88, HBA 2, HBD 0, PSA 25.24, QED 0.7
Compound (SMILES): O=C(NCCCCc1ccccc1)c1cc2ccccc2[nH]1
InChIKey: LYMIBNDEHCKPTI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 292.38, ALogP 3.92, HBA 1, HBD 2, PSA 44.89, QED 0.66
Compound (SMILES): CN(CCCCc1ccccc1)C(=O)c1cc2ccccc2[nH]1
InChIKey: CQEGRKIPUMADRD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 306.41, ALogP 4.26, HBA 1, HBD 1, PSA 36.1, QED 0.68
Compound (SMILES): CN(CCCCc1ccccc1)C(=O)c1cc2ccccc2n1C
InChIKey: ZURUDCQMKCRJOE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 320.44, ALogP 4.27, HBA 2, HBD 0, PSA 25.24, QED 0.62
Compound (SMILES): c1ccc(NCc2cc3ccccc3[nH]2)cc1
InChIKey: SSQTZURIXXHEKY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 222.29, ALogP 3.78, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): CN(Cc1cc2ccccc2[nH]1)c1ccccc1
InChIKey: KHSLYBCUWUKVBX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 236.32, ALogP 3.8, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): CCCN(CCC)Cc1ccc(-c2ccc(CN(CCC)CCC)cc2)cc1
InChIKey: CGLJDTUPXKUYST-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in Wistar rat brain membrane
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 380.62, ALogP 6.6, HBA 2, HBD 0, PSA 6.48, QED 0.39
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)/C(=C(/Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)C(=O)N2
InChIKey: GLDSKRNGVVYJAB-DQSJHHFOSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Binding affinity to human MSK1
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 516.67, ALogP 5.37, HBA 5, HBD 3, PSA 90.54, QED 0.35
Compound (SMILES): CC(C)CC(=O)c1ccc(OC(F)F)c(OC2CCCC2)c1
InChIKey: WSHHEXFRSSGSLG-UHFFFAOYSA-N
Target: Cyclic nucleotide specific phosphodiesterase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q53I59
Assay: Inhibition of Trypanosoma cruzi Y PDEC after 30 mins
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 312.36, ALogP 4.84, HBA 3, HBD 0, PSA 35.53, QED 0.68
Compound (SMILES): CCCCC(=O)c1ccc(OC(F)F)c(OC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIKey: CYAGNRWQAXGUQG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 427.49, ALogP 5.44, HBA 5, HBD 0, PSA 65.07, QED 0.52
Compound (SMILES): O=C(CC1CCCCC1)c1ccc(OC(F)F)c(OC2CCOC2)c1
InChIKey: HRACJZOSAUAQQQ-UHFFFAOYSA-N
Target: Cyclic nucleotide specific phosphodiesterase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q53I59
Assay: Inhibition of Trypanosoma cruzi Y PDEC after 30 mins
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 354.39, ALogP 4.61, HBA 4, HBD 0, PSA 44.76, QED 0.67
Compound (SMILES): O=C(CCCc1ccccc1)c1ccc(OC(F)F)c(OC2CCOC2)c1
InChIKey: CJLADLUWBYRIOO-UHFFFAOYSA-N
Target: Cyclic nucleotide specific phosphodiesterase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q53I59
Assay: Inhibition of Trypanosoma cruzi Y PDEC after 30 mins
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 376.4, ALogP 4.66, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): CC(C)(C)C(=O)c1ccc(OC(F)F)c(OC2CCOC2)c1
InChIKey: VOHSSOAIYIESEX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 314.33, ALogP 3.68, HBA 4, HBD 0, PSA 44.76, QED 0.78
Compound (SMILES): COc1ccc(C(=O)CC(C)C)cc1OC1CCOC1
InChIKey: STKNBBUQKOHNRV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 278.35, ALogP 3.09, HBA 4, HBD 0, PSA 44.76, QED 0.75
Compound (SMILES): O=[N+]([O-])OCCNCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: BVXJRJBJOXPGLJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 330.39, ALogP 2.32, HBA 6, HBD 2, PSA 89.32, QED 0.44
Compound (SMILES): O=C(N[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3ccccc3)[C@H]2O)[C@@H]1O)c1ccccc1
InChIKey: ZDIRJFZMLIDEQX-YJYVSZKDSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to galectin 3 at 20 degC by fluorescence polarization assay
Measurement: Kd = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 564.61, ALogP -1.81, HBA 11, HBD 8, PSA 198.04, QED 0.18
Compound (SMILES): COc1cccc(C(=O)N[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4cccc(OC)c4)[C@H]3O)[C@@H]2O)c1
InChIKey: QBKIEMZLDPHISU-CWKIZLMASA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to galectin 3 at 20 degC by fluorescence polarization assay
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 624.67, ALogP -1.79, HBA 13, HBD 8, PSA 216.5, QED 0.15
Compound (SMILES): O=C(N[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3ccc4ccccc4c3)[C@H]2O)[C@@H]1O)c1ccc2ccccc2c1
InChIKey: GQWSITVOKHOLLL-SCODVAETSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Competitive binding affinity to recombinant human galectin-3 after 5 mins in presence of fluorescent probe by fluorescence polarization assay
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 664.73, ALogP 0.5, HBA 11, HBD 8, PSA 198.04, QED 0.13
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3cccc4ccccc34)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
InChIKey: PCKAYEAPANSUOE-ZOGZNNMUSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to galectin 3 at 20 degC by fluorescence polarization assay
Measurement: Kd = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 550.56, ALogP -2.01, HBA 11, HBD 7, PSA 196.27, QED 0.19
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1OC(=O)c1cccc2ccccc12
InChIKey: CNUQWQWKOYKPBP-AGZUGLJOSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to galectin 3 at 20 degC by fluorescence polarization assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 510.49, ALogP -1.73, HBA 12, HBD 6, PSA 184.6, QED 0.23
Compound (SMILES): Oc1cccc(-c2ccc(-c3ccccc3)s2)c1
InChIKey: DVGFXRZFDOGHJL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 252.34, ALogP 4.79, HBA 2, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): Oc1ccc(-c2ccc(-c3cccc(O)c3)s2)cc1
InChIKey: PKHBRBMFZXTMIS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 268.34, ALogP 4.49, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Oc1cccc(-c2ccc(-c3cccc(O)c3)s2)c1
InChIKey: SVBBCXVMACPXGW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 268.34, ALogP 4.49, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Oc1cccc(-c2cc(-c3ccccc3)cs2)c1
InChIKey: SVOZBIDMWRGDSX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 252.34, ALogP 4.79, HBA 2, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): COc1ccc2c(cnc3ccccc32)c1OC
InChIKey: FDKOFTWFAPBJNI-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein-labeled Bak-BH3 peptide from human Bcl-XL by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.27, ALogP 3.41, HBA 3, HBD 0, PSA 31.35, QED 0.64
Compound (SMILES): c1ccc2c(c1)ncc1c3c(ccc12)OCO3
InChIKey: BDHOVBWCQYUPEN-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein-labeled Bak-BH3 peptide from human Bcl-XL by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 223.23, ALogP 3.12, HBA 3, HBD 0, PSA 31.35, QED 0.55
Compound (SMILES): CC1(C)Oc2ccc3c(cnc4ccccc43)c2O1
InChIKey: ONIQHEUHUPALRF-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein-labeled Bak-BH3 peptide from human Bcl-XL by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.28, ALogP 3.9, HBA 3, HBD 0, PSA 31.35, QED 0.57
Compound (SMILES): COc1ccc2c(c[n+](C)c3ccccc23)c1OC.[I-]
InChIKey: WZTSPAJSOPKBNK-UHFFFAOYSA-M
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein-labeled Bak-BH3 peptide from human Bcl-XL by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.31, ALogP 2.83, HBA 2, HBD 0, PSA 22.34, QED 0.52
Compound (SMILES): C[n+]1cc2c3c(ccc2c2ccccc21)OCO3.[I-]
InChIKey: SNIRGBHXQKPXMU-UHFFFAOYSA-M
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein-labeled Bak-BH3 peptide from human Bcl-XL by fluorescence polarization assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 238.27, ALogP 2.55, HBA 2, HBD 0, PSA 22.34, QED 0.44
Compound (SMILES): C[n+]1cc2c3c(ccc2c2ccccc21)OC(C)(C)O3.[I-]
InChIKey: FVIXHKFFCHNEJK-UHFFFAOYSA-M
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein-labeled Bak-BH3 peptide from human Bcl-XL by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.32, ALogP 3.32, HBA 2, HBD 0, PSA 22.34, QED 0.46
Compound (SMILES): COc1ccc2c(c[n+]([O-])c3ccccc23)c1OC
InChIKey: LYTAXZOPQLOSRZ-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein-labeled Bak-BH3 peptide from human Bcl-XL by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.27, ALogP 2.64, HBA 3, HBD 0, PSA 45.4, QED 0.4
Compound (SMILES): Cn1c(CNc2ccccc2)cc2ccccc21
InChIKey: HTRZQOWAQJHGBR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 236.32, ALogP 3.79, HBA 2, HBD 1, PSA 16.96, QED 0.73
Compound (SMILES): CN(Cc1cc2ccccc2n1C)c1ccccc1
InChIKey: PPQOKHMNDXEOFH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 250.34, ALogP 3.81, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): CN(Cc1ccccc1)Cc1cc2ccccc2[nH]1
InChIKey: YJDMPOSBUYNPGY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 250.34, ALogP 3.8, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CN(Cc1ccccc1)Cc1cc2ccccc2n1C
InChIKey: HTTPMRBHADOBKJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 264.37, ALogP 3.81, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): c1ccc(CCNCc2cc3ccccc3[nH]2)cc1
InChIKey: LMNUEZRZRYCQSM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 250.34, ALogP 3.5, HBA 1, HBD 2, PSA 27.82, QED 0.67
Compound (SMILES): CN(CCc1ccccc1)Cc1cc2ccccc2[nH]1
InChIKey: QVKUPGLVLJIRTA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 264.37, ALogP 3.84, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: HPKCHEFEFGVMOJ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of active form of human liver glycogen phosphorylase
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 326.78, ALogP 4.05, HBA 2, HBD 3, PSA 65.12, QED 0.66
Compound (SMILES): O=C(Nc1ccc2c(c1)CCCC2O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: MWAVJQBYHXNOOG-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of active form of human liver glycogen phosphorylase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 340.81, ALogP 4.44, HBA 2, HBD 3, PSA 65.12, QED 0.65
Compound (SMILES): O=C(Nc1ccc2c(c1)CCCCC2O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: IHMNHFIOUCNDBW-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of active form of human liver glycogen phosphorylase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 354.84, ALogP 4.83, HBA 2, HBD 3, PSA 65.12, QED 0.58
Compound (SMILES): O=C(Nc1ccc2c(O)cccc2c1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: VICCNECLQCWWKK-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of active form of human liver glycogen phosphorylase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.78, ALogP 4.93, HBA 2, HBD 3, PSA 65.12, QED 0.49
Compound (SMILES): O=C(Nc1ccc2c(c1)CC[C@@H](O)[C@H]2O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: OPIRGJRMKUMHMK-MSOLQXFVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of active form of human liver glycogen phosphorylase
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 356.81, ALogP 3.41, HBA 3, HBD 4, PSA 85.35, QED 0.57
Compound (SMILES): CN(Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)C1CCCCC1
InChIKey: DYZYFNKKYJDTTL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in Wistar rat brain membrane
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 376.59, ALogP 6.1, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): COc1ccc(C(=O)CCC(C)C)cc1OC1CCOC1
InChIKey: DMGIZOKRGSTPJB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 292.37, ALogP 3.48, HBA 4, HBD 0, PSA 44.76, QED 0.72
Compound (SMILES): COc1cc(C(CC(C)=O)c2cnc3ccccc3c2)ccc1Oc1ccccn1
InChIKey: JBATWLGSNPAREQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 398.46, ALogP 5.54, HBA 5, HBD 0, PSA 61.31, QED 0.41
Compound (SMILES): COc1cc(C(CC(C)=O)c2cccnc2)ccc1O
InChIKey: VWOZTIOVCDOHKM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 271.32, ALogP 2.91, HBA 4, HBD 1, PSA 59.42, QED 0.91
Compound (SMILES): CCCCC(c1cccnc1)c1ccc(Oc2ccccn2)c(OC)c1
InChIKey: ATPRVJWCGOUUJK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.45, ALogP 5.6, HBA 4, HBD 0, PSA 44.24, QED 0.53
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@H]2CC[C@H]1N2C.Cl
InChIKey: LQPCABVKUZFZCC-GNQYJHKCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(OC)cc2)C[C@H]2CC[C@H]1N2C.Cl
InChIKey: WCTHXORWWZOJGX-HHZCPPTISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 289.38, ALogP 2.43, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OCCc2ccc([N+](=O)[O-])cc2)N3C)cc1.Cl
InChIKey: DILAIXDPRRLKOQ-DXWGQUKGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 424.5, ALogP 3.96, HBA 6, HBD 0, PSA 81.91, QED 0.38
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OCCc2ccc(N)cc2)N3C)cc1.Cl
InChIKey: BTBAPWWSVZCOSR-DXWGQUKGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 394.52, ALogP 3.63, HBA 5, HBD 1, PSA 64.79, QED 0.6
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OCCc2ccc(NC(C)=O)cc2)N3C)cc1.Cl
InChIKey: JPRQFPVEGGQSSX-CLDCJMNLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 436.55, ALogP 4.01, HBA 5, HBD 1, PSA 67.87, QED 0.66
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OCCc2ccc(N)c(Br)c2)N3C)cc1.Cl
InChIKey: QRNLLMHKIXCFGM-IYIFBUTFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 473.41, ALogP 4.39, HBA 5, HBD 1, PSA 64.79, QED 0.5
Compound (SMILES): Oc1ccc(-c2cc(-c3cccc(O)c3)cs2)cc1
InChIKey: JECPEAXUEYTRPA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 268.34, ALogP 4.49, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Oc1ccc(-c2csc(-c3cccc(O)c3)c2)cc1
InChIKey: VPHQUMICJYAMAM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 268.34, ALogP 4.49, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Oc1cccc(-c2csc(-c3cccc(O)c3)c2)c1
InChIKey: FIVXNZZSAFLVFQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 268.34, ALogP 4.49, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): [O-][n+]1cc2c3c(ccc2c2ccccc21)OCO3
InChIKey: HABYBADUFUTYCE-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein-labeled Bak-BH3 peptide from human Bcl-XL by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.23, ALogP 2.36, HBA 3, HBD 0, PSA 45.4, QED 0.34
Compound (SMILES): CC1(C)Oc2ccc3c(c[n+]([O-])c4ccccc34)c2O1
InChIKey: DBSMJUKVEFXRJS-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein-labeled Bak-BH3 peptide from human Bcl-XL by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.28, ALogP 3.13, HBA 3, HBD 0, PSA 45.4, QED 0.36
Compound (SMILES): COc1ccc2c(c[n+](C)c3ccc(CO)cc23)c1OC.[Cl-]
InChIKey: YCXZFMSRKZZAAG-UHFFFAOYSA-M
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein-labeled Bak-BH3 peptide from human Bcl-XL by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.34, ALogP 2.33, HBA 3, HBD 1, PSA 42.57, QED 0.59
Compound (SMILES): C[n+]1cc2c3c(ccc2c2cc(CO)ccc21)OCO3.[Cl-]
InChIKey: DSZAYNYVJGBHQO-UHFFFAOYSA-M
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein-labeled Bak-BH3 peptide from human Bcl-XL by fluorescence polarization assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 268.29, ALogP 2.04, HBA 3, HBD 1, PSA 42.57, QED 0.54
Compound (SMILES): C[n+]1cc2c3c(ccc2c2cc(CCO)ccc21)OCO3.[Cl-]
InChIKey: WJOHYPHJKJFWBI-UHFFFAOYSA-M
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein-labeled Bak-BH3 peptide from human Bcl-XL by fluorescence polarization assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 282.32, ALogP 2.08, HBA 3, HBD 1, PSA 42.57, QED 0.58
Compound (SMILES): COCc1ccc2c(c1)c1ccc3c(c1c[n+]2C)OCO3.[Cl-]
InChIKey: SDFFYINDNVTSHI-UHFFFAOYSA-M
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein-labeled Bak-BH3 peptide from human Bcl-XL by fluorescence polarization assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 282.32, ALogP 2.69, HBA 3, HBD 0, PSA 31.57, QED 0.53
Compound (SMILES): CN(CCc1ccccc1)Cc1cc2ccccc2n1C
InChIKey: DREPQKPDFZWOGF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.4, ALogP 3.85, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): CN(CCCc1ccccc1)Cc1cc2ccccc2[nH]1
InChIKey: KMHYBFVFILSPIK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 278.4, ALogP 4.23, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): CN(CCCc1ccccc1)Cc1cc2ccccc2n1C
InChIKey: SXKGVAUCQSGCTK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 292.43, ALogP 4.24, HBA 2, HBD 0, PSA 8.17, QED 0.66
Compound (SMILES): c1ccc(CCCCNCc2cc3ccccc3[nH]2)cc1
InChIKey: OLWLANFDDNVPCZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 278.4, ALogP 4.28, HBA 1, HBD 2, PSA 27.82, QED 0.62
Compound (SMILES): CC(NC(=O)c1cc2ccccc2[nH]1)c1ccccc1
InChIKey: LXOLJUFDIYRFOD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 264.33, ALogP 3.66, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): CC(NCc1cc2ccccc2[nH]1)c1ccccc1
InChIKey: AEBNJJBINCXHJX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 250.35, ALogP 4.02, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C
InChIKey: XDKYBPGIBVMHHB-KPKJPENVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.4, ALogP 4.51, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): O=C(Nc1ccc2c(c1)CC[C@H](O)[C@H]2O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: OPIRGJRMKUMHMK-ROUUACIJSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of active form of human liver glycogen phosphorylase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 356.81, ALogP 3.41, HBA 3, HBD 4, PSA 85.35, QED 0.57
Compound (SMILES): CC1(C)CCc2cc(NC(=O)c3cc4cc(Cl)ccc4[nH]3)ccc2C1O
InChIKey: NVKLAUQZYRMPMH-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of active form of human liver glycogen phosphorylase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.86, ALogP 5.08, HBA 2, HBD 3, PSA 65.12, QED 0.59
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC(F)(F)C2O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: OHJPBYMXOSKCAK-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of active form of human liver glycogen phosphorylase
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 376.79, ALogP 4.69, HBA 2, HBD 3, PSA 65.12, QED 0.61
Compound (SMILES): COc1cc2c(cc1NC(=O)c1cc3cc(Cl)ccc3[nH]1)CCC(F)(F)C2O
InChIKey: JBEKDYQXRBVQLD-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of active form of human liver glycogen phosphorylase
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 406.82, ALogP 4.7, HBA 3, HBD 3, PSA 74.35, QED 0.59
Compound (SMILES): CC1CC(C)CN(Cc2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)C1
InChIKey: YWPYNYLSFPUIOX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in Wistar rat brain membrane
Measurement: Ki = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 376.59, ALogP 5.82, HBA 2, HBD 0, PSA 6.48, QED 0.65
Compound (SMILES): c1cc(-c2ccc(CN3CCOCC3)cc2)ccc1CN1CCCCC1
InChIKey: CLHOFEGUPHQCTG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in Wistar rat brain membrane
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 350.51, ALogP 4.17, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): N#Cc1ccc(OCc2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)cc1
InChIKey: NNPWCJUTCAOEPW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in Wistar rat brain membrane
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 382.51, ALogP 5.79, HBA 3, HBD 0, PSA 36.26, QED 0.54
Compound (SMILES): CN(C)Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: AQLATWYNLVIGGU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in Wistar rat brain membrane
Measurement: Ki = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 308.47, ALogP 4.4, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): CCN(CC)Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: JNCUXGASTFMNNI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in Wistar rat brain membrane
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 336.52, ALogP 5.18, HBA 2, HBD 0, PSA 6.48, QED 0.69
Compound (SMILES): NCC(=O)NC[C@H](N)Cc1ccccc1
InChIKey: OTXIXYSFGHUGEN-SNVBAGLBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 207.28, ALogP -0.37, HBA 3, HBD 3, PSA 81.14, QED 0.62
Compound (SMILES): NCCCC[C@H](N)C(=O)NC[C@H](N)Cc1ccccc1
InChIKey: AAKBPHIFCIAJDJ-KGLIPLIRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 99700 nM (pChEMBL 4)
Descriptors: MW 278.4, ALogP 0.13, HBA 4, HBD 4, PSA 107.16, QED 0.48
Compound (SMILES): CC(=O)c1c(-c2ccncc2)[nH]c(-c2ccncc2)c1C
InChIKey: CFDCGXXHXUZSNP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Binding affinity to human CLK2
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 277.33, ALogP 3.65, HBA 3, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): NC(=O)c1ccc(Nc2cc(-c3ccc(F)cc3)[nH]n2)cc1
InChIKey: QKAONCSNINNEGU-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Binding affinity to human MNK2
Measurement: Kd = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 296.31, ALogP 3.06, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCNCC1
InChIKey: CIGMIXWAESLRNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Binding affinity to human TXK
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 309.37, ALogP 2.31, HBA 6, HBD 3, PSA 88.99, QED 0.68
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(Cc2ccccc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: KWCRPDVMOUTMME-XPSCAIQQSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of fluorescently tagged SM5F from human cIAP-1 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 567.73, ALogP 3.25, HBA 5, HBD 3, PSA 93.78, QED 0.37
Compound (SMILES): COc1ccc(C(=O)Nc2c(F)cccc2F)cc1O
InChIKey: IIHJSLXOIUYKTJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 279.24, ALogP 2.93, HBA 3, HBD 2, PSA 58.56, QED 0.91
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OCCc2cc(Br)c(N)c(Br)c2)N3C)cc1.Cl
InChIKey: CTNIUTSUTZHULD-JRTRGBLZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 552.31, ALogP 5.15, HBA 5, HBD 1, PSA 64.79, QED 0.4
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OCCc2ccc(N)c(I)c2)N3C)cc1.Cl
InChIKey: JVTAHMMQYMBPEN-IYIFBUTFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 520.41, ALogP 4.23, HBA 5, HBD 1, PSA 64.79, QED 0.35
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OCCc2cc(I)c(N)c(I)c2)N3C)cc1.Cl
InChIKey: ZSXFOCIJQHAVQI-JRTRGBLZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 646.31, ALogP 4.84, HBA 5, HBD 1, PSA 64.79, QED 0.28
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2c2cc(-c4ccc(C)cc4)no2)N3C)cc1.Cl
InChIKey: VAVYBCGVZAGHSF-ZNAMSDCWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 388.51, ALogP 5.39, HBA 4, HBD 0, PSA 38.5, QED 0.6
Compound (SMILES): S=C=NCCCCc1ccccc1
InChIKey: CCBQOLFAKKAMLD-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 2 mins by spectrophotometric analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 191.3, ALogP 3.11, HBA 2, HBD 0, PSA 12.36, QED 0.4
Compound (SMILES): S=C=NCCCCCCc1ccccc1
InChIKey: VJNWEQGIPZMBMA-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 2 mins by spectrophotometric analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 219.35, ALogP 3.89, HBA 2, HBD 0, PSA 12.36, QED 0.38
Compound (SMILES): Oc1ccc(-c2ccsc2-c2cccc(O)c2)cc1
InChIKey: CXYJQQUQNURCPZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 268.34, ALogP 4.49, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Oc1ccc(-c2cccc(-c3cccc(O)c3)c2)cc1
InChIKey: ZLXYVSIHQWSFFU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 262.31, ALogP 4.43, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Oc1cccc(-c2ccc(-c3cccc(O)c3)cc2)c1
InChIKey: OKAPKQMESLLPQL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 262.31, ALogP 4.43, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Oc1ccc(-c2ccc(-c3cccc(O)c3)cc2)cc1
InChIKey: RPJZTMNVHGSNCA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 262.31, ALogP 4.43, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Oc1cccc(-c2ccc(-c3cccc(O)c3)nc2)c1
InChIKey: GWBPLTAHNKSFLG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 263.3, ALogP 3.83, HBA 3, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): Oc1cccc(-c2cnc(-c3cccc(O)c3)cn2)c1
InChIKey: NBGGRQZLXLTPFA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 264.28, ALogP 3.22, HBA 4, HBD 2, PSA 66.24, QED 0.75
Compound (SMILES): COCCc1ccc2c(c1)c1ccc3c(c1c[n+]2C)OCO3.[Cl-]
InChIKey: ZWDJEBYFKXOLHJ-UHFFFAOYSA-M
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein-labeled Bak-BH3 peptide from human Bcl-XL by fluorescence polarization assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 296.35, ALogP 2.74, HBA 3, HBD 0, PSA 31.57, QED 0.55
Compound (SMILES): C[n+]1cc2c(O)c(O)ccc2c2ccccc21.[Cl-]
InChIKey: SWPBDFJSKUEVML-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein-labeled Bak-BH3 peptide from human Bcl-XL by fluorescence polarization assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 226.25, ALogP 2.23, HBA 2, HBD 2, PSA 44.34, QED 0.35
Compound (SMILES): C[n+]1cc2c(O)c(O)ccc2c2cc(CO)ccc21.[Cl-]
InChIKey: FQKXVOXCJRVRKS-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein-labeled Bak-BH3 peptide from human Bcl-XL by fluorescence polarization assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 256.28, ALogP 1.72, HBA 3, HBD 3, PSA 64.57, QED 0.35
Compound (SMILES): C[n+]1cc2c(O)c(O)ccc2c2cc(CCO)ccc21.[Cl-]
InChIKey: FESUBLBQDYQPSH-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Displacement of fluorescein-labeled Bak-BH3 peptide from human Bcl-XL by fluorescence polarization assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 270.31, ALogP 1.76, HBA 3, HBD 3, PSA 64.57, QED 0.38
Compound (SMILES): CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIKey: DNJRNBYZLPKSHV-RGEXLXHISA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 58047.9 nM (pChEMBL 4.239999771118164)
Descriptors: MW 384.31, ALogP 1.45, HBA 9, HBD 0, PSA 166.72, QED 0.3