lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1noc(N2CCC(CCCNc3ccc4c(c3)OCC4=O)CC2)n1
InChIKey: ZXJUZLDIIFRVTM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 384.48, ALogP 3.88, HBA 7, HBD 1, PSA 80.49, QED 0.73
Compound (SMILES): CC(C)c1nc(N2CCC(CCCNc3ccc4c(c3)OCC4=O)CC2)no1
InChIKey: PMDACOFLLOSGMY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 384.48, ALogP 3.88, HBA 7, HBD 1, PSA 80.49, QED 0.73
Compound (SMILES): CC(C)c1nnc(N2CCC(CCCNc3ccc4c(c3)OCC4=O)CC2)o1
InChIKey: YFMUWJMGDHZXDG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 384.48, ALogP 3.88, HBA 7, HBD 1, PSA 80.49, QED 0.73
Compound (SMILES): CC(C)c1nsc(N2CCC(CCCNc3ccc4c(c3)OCC4=O)CC2)n1
InChIKey: ARQOVJICMVUBAF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 400.55, ALogP 4.35, HBA 7, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): CCc1cnc(N2CCC(CCCNc3ccc4c(c3)C(=O)CC4)CC2)nc1
InChIKey: DLUDWFPLMUWISJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 378.52, ALogP 4.28, HBA 5, HBD 1, PSA 58.12, QED 0.73
Compound (SMILES): CC(C)c1noc(N2CCC(CCCNc3ccc4c(c3)C(=O)CC4)CC2)n1
InChIKey: AAEXAWXHXYDQNR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 382.51, ALogP 4.43, HBA 6, HBD 1, PSA 71.26, QED 0.71
Compound (SMILES): O=c1[nH]nc(Cc2ccc(F)cc2)c2c1CCCN2
InChIKey: AUYBTOGLGOBKNJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 259.28, ALogP 1.86, HBA 3, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): Nc1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIKey: FHSPZNJQUIPRJJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 274.3, ALogP 1.44, HBA 4, HBD 3, PSA 83.8, QED 0.72
Compound (SMILES): O=C1CCCN1c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIKey: SMPASDOYQWYKNS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Inhibition Assay: PARP1 assay was conducted in PARP assay buffer containing 50 mM Tris pH 8.0, 1 mM DTT, 4 mM MgCl2. PARP reactions contained 1.5 uM [3H]-NAD+ (1.6 uCi/mmol), 200 nM biotinylated histone H1, 200 nM sIDNA, and 1 nM PARP enzyme. Auto reactions utilizing SPA bead-based detection were carried out in 100 uL volumes in white 96 well plates. Reactions were initiated by adding 50 ul of 2xNAD+ substrate mixture to 50 uL of 2x enzyme mixture containing PARP and DNA. These reactions were terminated by the addition of 150 uL of 1.5 mM benzamide (~1000-fold over its IC50). 170 uL of the stopped reaction mixtures were transferred to streptavidin Flash Plates, incubated for 1 hour, and counted using a TopCount microplate scintillation counter.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 342.37, ALogP 1.98, HBA 4, HBD 2, PSA 78.09, QED 0.89
Compound (SMILES): O=C1CCN1c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIKey: BCIXIZPGKQODTC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 328.35, ALogP 1.59, HBA 4, HBD 2, PSA 78.09, QED 0.84
Compound (SMILES): O=C1CCC(=O)N1c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIKey: VBONRFMGBVRMDR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 356.36, ALogP 1.51, HBA 5, HBD 2, PSA 95.16, QED 0.81
Compound (SMILES): O=C1CCCC(=O)N1c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIKey: ZTEIOXSOBDGCKR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 370.38, ALogP 1.9, HBA 5, HBD 2, PSA 95.16, QED 0.8
Compound (SMILES): CC1NC(=O)N(c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)C1=O
InChIKey: ZHLXFWNDGMMHPT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 371.37, ALogP 1.3, HBA 5, HBD 3, PSA 107.19, QED 0.71
Compound (SMILES): O=C1CCNC(=O)N1c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIKey: UMDKWDOGTIIRNG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 371.37, ALogP 1.3, HBA 5, HBD 3, PSA 107.19, QED 0.75
Compound (SMILES): COCCC(=O)Nc1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIKey: HCXMNLCCKOKFQJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 360.39, ALogP 1.83, HBA 5, HBD 3, PSA 96.11, QED 0.73
Compound (SMILES): CC(=O)CCCC(=O)Nc1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIKey: BJTHDTYHWVSEKV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 386.43, ALogP 2.56, HBA 5, HBD 3, PSA 103.95, QED 0.68
Compound (SMILES): O=C(CCCC(=O)Nc1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)Nc1ccccc1
InChIKey: IBXSGJBZXROQGM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 463.51, ALogP 3.61, HBA 5, HBD 4, PSA 115.98, QED 0.41
Compound (SMILES): O=C(CCC(=O)c1ccccc1)Nc1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIKey: RQZUSZLWRTUSLR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 434.47, ALogP 3.46, HBA 5, HBD 3, PSA 103.95, QED 0.49
Compound (SMILES): NC(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIKey: NIMOKLXVCDUKRK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 302.31, ALogP 0.96, HBA 4, HBD 3, PSA 100.87, QED 0.79
Compound (SMILES): CCNC(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIKey: LKMJEBNXTOUPSB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 330.36, ALogP 1.61, HBA 4, HBD 3, PSA 86.88, QED 0.79
Compound (SMILES): O=C(NC1CC1)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIKey: GSUDRDASUYGWAN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 342.37, ALogP 1.75, HBA 4, HBD 3, PSA 86.88, QED 0.79
Compound (SMILES): O=C(NCCN1CCCC1)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIKey: YZIDOKPBNXLIHZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 399.47, ALogP 1.68, HBA 5, HBD 3, PSA 90.12, QED 0.69
Compound (SMILES): CN1CCN(CCNC(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1
InChIKey: LTXGZFJBIQKXCW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ after 1 hr by scintillation counting
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 428.51, ALogP 0.84, HBA 6, HBD 3, PSA 93.36, QED 0.63
Compound (SMILES): O=C1NC(=S)N/C1=C\c1c[nH]c2cccc(Br)c12
InChIKey: OWKUHSXPAXOZJT-WTKPLQERSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 322.19, ALogP 2.28, HBA 2, HBD 3, PSA 56.92, QED 0.56
Compound (SMILES): O=C1NC(=S)N/C1=C\c1c[nH]c2ccc(Br)cc12
InChIKey: UGCNHZMCZNNQJD-KMKOMSMNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 1233 nM (pChEMBL 5.909999847412109)
Descriptors: MW 322.19, ALogP 2.28, HBA 2, HBD 3, PSA 56.92, QED 0.56
Compound (SMILES): O=C1NC(=S)N/C1=C\c1c[nH]c2cc(Br)ccc12
InChIKey: XNMORAWFBVIOKI-KMKOMSMNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 1533 nM (pChEMBL 5.809999942779541)
Descriptors: MW 322.19, ALogP 2.28, HBA 2, HBD 3, PSA 56.92, QED 0.56
Compound (SMILES): O=C1NC(=S)N/C1=C\c1c[nH]c2c(Br)cccc12
InChIKey: PRDHTEKZODWHBE-WTKPLQERSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 1237 nM (pChEMBL 5.909999847412109)
Descriptors: MW 322.19, ALogP 2.28, HBA 2, HBD 3, PSA 56.92, QED 0.56
Compound (SMILES): CSC1=NC(=O)/C(=C/c2c[nH]c3cccc(Br)c23)N1
InChIKey: FWPUCXQAXCIWEF-YHYXMXQVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 3733 nM (pChEMBL 5.429999828338623)
Descriptors: MW 336.21, ALogP 3.12, HBA 3, HBD 2, PSA 57.25, QED 0.79
Compound (SMILES): CSC1=NC(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)N1
InChIKey: RCQBUYJQQICCBG-WCIBSUBMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 336.21, ALogP 3.12, HBA 3, HBD 2, PSA 57.25, QED 0.79
Compound (SMILES): CSC1=NC(=O)/C(=C/c2c[nH]c3cc(Br)ccc23)N1
InChIKey: JYTWRSZMGHDDQX-WCIBSUBMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 1417 nM (pChEMBL 5.849999904632568)
Descriptors: MW 336.21, ALogP 3.12, HBA 3, HBD 2, PSA 57.25, QED 0.79
Compound (SMILES): CSC1=NC(=O)/C(=C/c2c[nH]c3c(Br)cccc23)N1
InChIKey: YOVROXKEMRXXSQ-YHYXMXQVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 2433 nM (pChEMBL 5.610000133514404)
Descriptors: MW 336.21, ALogP 3.12, HBA 3, HBD 2, PSA 57.25, QED 0.79
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3ccccc23)N1
InChIKey: CZWRMNRSJXHJBY-WDZFZDKYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 240.27, ALogP 1.21, HBA 2, HBD 3, PSA 69.28, QED 0.66
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3cccc(Br)c23)N1
InChIKey: VRBLZQPTWBRDKL-YHYXMXQVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 7033 nM (pChEMBL 5.150000095367432)
Descriptors: MW 319.16, ALogP 1.98, HBA 2, HBD 3, PSA 69.28, QED 0.7
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)N1
InChIKey: DUQKAXNRVJCRQH-WCIBSUBMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.16, ALogP 1.98, HBA 2, HBD 3, PSA 69.28, QED 0.7
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3cc(Br)ccc23)N1
InChIKey: FKXJNNCUZKOHOR-WCIBSUBMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 319.16, ALogP 1.98, HBA 2, HBD 3, PSA 69.28, QED 0.7
Compound (SMILES): C/N=C1\NC(=O)/C(=C/c2c[nH]c3c(Br)cccc23)N1
InChIKey: SPRYLBSGZYATLJ-YHYXMXQVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 319.16, ALogP 1.98, HBA 2, HBD 3, PSA 69.28, QED 0.7
Compound (SMILES): N#Cc1ccc2oc(N3CCN([C@@H]4CN[C@H](C(=O)N5CCSC5)C4)CC3)nc2c1
InChIKey: ARWOQKSGCIDNNZ-RDJZCZTQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 412.52, ALogP 1.08, HBA 8, HBD 1, PSA 88.64, QED 0.8
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nc4ccccc4s3)CC2)CN1)N1CCSC1
InChIKey: FAIKSRBKORCALU-HOCLYGCPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 403.58, ALogP 1.68, HBA 7, HBD 1, PSA 51.71, QED 0.84
Compound (SMILES): N#Cc1ccc2sc(N3CCN([C@@H]4CN[C@H](C(=O)N5CCSC5)C4)CC3)nc2c1
InChIKey: RFLYETIBPFUAHB-RDJZCZTQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 428.59, ALogP 1.55, HBA 8, HBD 1, PSA 75.5, QED 0.79
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccnc4cc(C(F)(F)F)ccc34)CC2)CN1)N1CCSC1
InChIKey: KDBWPKFIMACHKK-LPHOPBHVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 465.55, ALogP 2.64, HBA 6, HBD 1, PSA 51.71, QED 0.75
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nc4ccccc4[nH]3)CC2)CN1)N1CCSC1
InChIKey: TVLHLTARSTYOGC-YOEHRIQHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 386.52, ALogP 0.95, HBA 6, HBD 2, PSA 67.5, QED 0.82
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nc4cc(Cl)ccc4[nH]3)CC2)CN1)N1CCSC1
InChIKey: VAEAJASZPMUNSN-YOEHRIQHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 420.97, ALogP 1.6, HBA 6, HBD 2, PSA 67.5, QED 0.79
Compound (SMILES): N#Cc1ccc2[nH]c(N3CCN([C@@H]4CN[C@H](C(=O)N5CCSC5)C4)CC3)nc2c1
InChIKey: DTWVIYMNDZJDQW-YJBOKZPZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 411.54, ALogP 0.82, HBA 7, HBD 2, PSA 91.29, QED 0.77
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@@H](O)[C@@H](COCP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: XOUWODPTOSDQLV-CFCSBEMISA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human RNase L expressed in Escherichia coli BL21 (DE3) cells assessed as RNA cleavage using Cy5-rC11-UU-C7-BHQ2 as substrate by FRET assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1348.88
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: PEKAEIXLJXUGMR-LIRFIBJLSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human RNase L expressed in Escherichia coli BL21 (DE3) cells assessed as RNA cleavage using Cy5-rC11-UU-C7-BHQ2 as substrate by FRET assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1348.88
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O
InChIKey: PEKAEIXLJXUGMR-ARDGATIWSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human RNase L expressed in Escherichia coli BL21 (DE3) cells assessed as RNA cleavage using Cy5-rC11-UU-C7-BHQ2 as substrate by FRET assay
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1348.88
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O
InChIKey: PEKAEIXLJXUGMR-DPEVJOQTSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human RNase L expressed in Escherichia coli BL21 (DE3) cells assessed as RNA cleavage using Cy5-rC11-UU-C7-BHQ2 as substrate by FRET assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1348.88
Compound (SMILES): Cc1ccc(OCC(=O)N[C@H]2c3cc(NC(=O)COc4ccc(C#N)cc4C)ccc3C[C@@H]2O)cc1
InChIKey: VQAUQHDJYGYTGF-CUBQBAPOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using BACE1-IgG construct by labeled substrate hydrolysis detection assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 485.54, ALogP 3.35, HBA 6, HBD 3, PSA 120.68, QED 0.45
Compound (SMILES): Cc1ccc(OCC(=O)N[C@H]2c3cc(NC(=O)COc4ccc(C#N)cc4C)ccc3C[C@H]2O)cc1
InChIKey: VQAUQHDJYGYTGF-YWEHKCAJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using BACE1-IgG construct by labeled substrate hydrolysis detection assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 485.54, ALogP 3.35, HBA 6, HBD 3, PSA 120.68, QED 0.45
Compound (SMILES): Cc1ccc(OCC(=O)N[C@@H]2c3cc(NC(=O)COc4ccc(C#N)cc4C)ccc3C[C@H]2O)cc1
InChIKey: VQAUQHDJYGYTGF-UFHPHHKVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using BACE1-IgG construct by labeled substrate hydrolysis detection assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 485.54, ALogP 3.35, HBA 6, HBD 3, PSA 120.68, QED 0.45
Compound (SMILES): Cc1ccc(OCC(=O)N[C@@H]2c3cc(NC(=O)COc4ccc(C#N)cc4C)ccc3C[C@@H]2O)cc1
InChIKey: VQAUQHDJYGYTGF-RBJSKKJNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using BACE1-IgG construct by labeled substrate hydrolysis detection assay
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 485.54, ALogP 3.35, HBA 6, HBD 3, PSA 120.68, QED 0.45
Compound (SMILES): Cc1cccc(N2CCN(CC(O)COc3ccccc3C(=O)c3ccccc3)CC2)c1C
InChIKey: MGPNVGWVWYINQN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VCR1000 cells after 240 secs by FACS flow cytometric analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 444.58, ALogP 4.1, HBA 5, HBD 1, PSA 53.01, QED 0.53
Compound (SMILES): Cc1cccc(N2CCN(CC(O)COc3cccc(C(=O)c4ccccc4)c3)CC2)c1C
InChIKey: WMDTXGCYUPWHGZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VCR1000 cells after 240 secs by FACS flow cytometric analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 444.58, ALogP 4.1, HBA 5, HBD 1, PSA 53.01, QED 0.53
Compound (SMILES): Cc1cccc(N2CCN(CC(O)COc3ccc(C(=O)c4ccccc4)cc3)CC2)c1C
InChIKey: MOPMTTNZFNAOHN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VCR1000 cells after 240 secs by FACS flow cytometric analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 444.58, ALogP 4.1, HBA 5, HBD 1, PSA 53.01, QED 0.53
Compound (SMILES): O=C(c1ccccc1)c1cccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: JLODMAOSNGLUJK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VCR1000 cells after 240 secs by FACS flow cytometric analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 434.51, ALogP 3.62, HBA 5, HBD 1, PSA 53.01, QED 0.55
Compound (SMILES): O=C(c1ccccc1)c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: HUVKXFPWQGYNJA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VCR1000 cells after 240 secs by FACS flow cytometric analysis
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 434.51, ALogP 3.62, HBA 5, HBD 1, PSA 53.01, QED 0.55
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: KJOHCQSXVVYRRQ-IZZNHLLZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 670.76, ALogP 4.53, HBA 10, HBD 2, PSA 161.53, QED 0.19
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3c(c2)CC(=O)N3)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: RWFBMHNBAMPIPF-WUFINQPMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 652.72, ALogP 4.12, HBA 9, HBD 2, PSA 157.77, QED 0.26
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: FARQDTSDVSJAOX-IZZNHLLZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 654.69, ALogP 4.06, HBA 10, HBD 2, PSA 174.67, QED 0.2
Compound (SMILES): COc1ccc(OCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1OC
InChIKey: PAMVMJSNABFWBS-IBGZPJMESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.42, ALogP 4.18, HBA 7, HBD 0, PSA 91.37, QED 0.36
Compound (SMILES): COc1ccc(OCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3ncsc3c2)cc1OC
InChIKey: WMMCUKFDSUJWAI-IBGZPJMESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 66270 nM (pChEMBL 4.179999828338623)
Descriptors: MW 506.6, ALogP 3.48, HBA 9, HBD 0, PSA 104.26, QED 0.32
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ADLLKNAAZFQEMZ-AJQTZOPKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 721.7, ALogP 6.18, HBA 9, HBD 0, PSA 103.84, QED 0.18
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3ncsc3c2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: QKDZJZHCHCZGHQ-AJQTZOPKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 709.89, ALogP 5.49, HBA 11, HBD 0, PSA 116.73, QED 0.16
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: TVGYPBVOGSTTOF-IOWSJCHKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 737.7, ALogP 5.89, HBA 10, HBD 1, PSA 124.07, QED 0.2
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)c(OC)c(Cl)c2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: BVYPZDSPCLXTHT-AJQTZOPKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 751.73, ALogP 6.19, HBA 10, HBD 0, PSA 113.07, QED 0.17
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: CIMJLQGRAXAYIF-IOWSJCHKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 725.89, ALogP 4.78, HBA 11, HBD 1, PSA 136.7, QED 0.18
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)c(NC(C)=O)c(Cl)c2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ZSNBYQQLJAZHBE-JHOUSYSJSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 778.75, ALogP 6.14, HBA 10, HBD 1, PSA 132.94, QED 0.18
Compound (SMILES): COc1ccc(CC[C@@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: DAABNKPFDRROJM-FTJBHMTQSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 681.59, ALogP 5.21, HBA 8, HBD 3, PSA 151.7, QED 0.22
Compound (SMILES): COc1ccc(CC[C@@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: UFLOQXIINNHYDC-RSXGOPAZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 669.78, ALogP 4.1, HBA 9, HBD 3, PSA 164.33, QED 0.19
Compound (SMILES): O=C(OC(CCCc1cccnc1)CCCc1cccnc1)[C@@H]1CCCCN1S(=O)(=O)c1cc(Cl)c(O)c(Cl)c1
InChIKey: FRPMNTASMHQFOR-MHZLTWQESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 9690 nM (pChEMBL 5.010000228881836)
Descriptors: MW 606.57, ALogP 5.99, HBA 7, HBD 1, PSA 109.69, QED 0.25
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: VIZXNSFCDSYIGJ-BJKOFHAPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 569.65, ALogP 4.38, HBA 8, HBD 1, PSA 128.67, QED 0.26
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CC=CC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: KEGHLZHAGBOBCV-LOSJGSFVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by fluorescence polarization assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 581.66, ALogP 4.55, HBA 8, HBD 1, PSA 128.67, QED 0.19
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCSC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: CKHWCFUUZSXPEA-BJKOFHAPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by fluorescence polarization assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 601.72, ALogP 4.33, HBA 9, HBD 1, PSA 128.67, QED 0.25
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)NC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: UCFFPJZREKYCAH-BBMPLOMVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by fluorescence polarization assay
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 582.69, ALogP 4.34, HBA 7, HBD 2, PSA 131.47, QED 0.31
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC
InChIKey: DGIKCCUODZNIOZ-JTQLQIEISA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by fluorescence polarization assay
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 269.34, ALogP 1.55, HBA 4, HBD 0, PSA 63.68, QED 0.57
Compound (SMILES): CCCCN(C)C(=O)c1nc(-c2ccccc2)c2ccccc2n1
InChIKey: UCVVAVHQLFJQKO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 319.41, ALogP 4.17, HBA 3, HBD 0, PSA 46.09, QED 0.71
Compound (SMILES): CCC(C)N(C)C(=O)c1nc(-c2ccccc2)c2ccccc2n1
InChIKey: HYTRGVCHLINHFI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 319.41, ALogP 4.17, HBA 3, HBD 0, PSA 46.09, QED 0.72
Compound (SMILES): CC(C)CN(C)C(=O)c1nc(-c2ccccc2)c2ccccc2n1
InChIKey: QGHFSRNTNURUKE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 319.41, ALogP 4.02, HBA 3, HBD 0, PSA 46.09, QED 0.73
Compound (SMILES): CC(C)N(C)C(=O)c1nc(-c2ccccc2)c2ccccc2n1
InChIKey: YTYCTOIBKXYQDH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 305.38, ALogP 3.78, HBA 3, HBD 0, PSA 46.09, QED 0.74
Compound (SMILES): CCCN(CCC)C(=O)c1nc(-c2ccccc2)c2ccccc2n1
InChIKey: HFAJDDFGAMRQOI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 333.44, ALogP 4.56, HBA 3, HBD 0, PSA 46.09, QED 0.66
Compound (SMILES): CCCCN(CCCC)C(=O)c1nc(-c2ccccc2)c2ccccc2n1
InChIKey: LAWMSMZOFZFWQK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 361.49, ALogP 5.34, HBA 3, HBD 0, PSA 46.09, QED 0.54
Compound (SMILES): CCCCCN(CCCCC)C(=O)c1nc(-c2ccccc2)c2ccccc2n1
InChIKey: QOXXMFVIJZNYJG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 2.48 nM (pChEMBL 8.609999656677246)
Descriptors: MW 389.54, ALogP 6.12, HBA 3, HBD 0, PSA 46.09, QED 0.39
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)c1nc(-c2ccccc2)c2ccccc2n1
InChIKey: BNRAKYBTSLDSJY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 417.6, ALogP 6.9, HBA 3, HBD 0, PSA 46.09, QED 0.3
Compound (SMILES): CC(C)[C@@H]1c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)c(Cl)c3)n2CCN1C(=O)CN
InChIKey: SOMKGSRZWDCYHI-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 459.93, ALogP 4.72, HBA 5, HBD 2, PSA 76.18, QED 0.58
Compound (SMILES): CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN
InChIKey: BUPRVECGWBHCQV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 411.46, ALogP 3.61, HBA 5, HBD 2, PSA 76.18, QED 0.69
Compound (SMILES): CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)c(F)c3)n2CCN1C(=O)CN
InChIKey: ROGAYXJGTZEBOA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.45, ALogP 3.75, HBA 5, HBD 2, PSA 76.18, QED 0.66
Compound (SMILES): CC(C)(N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)cc2)C1(C)C
InChIKey: IDXDHJWTWYCAHI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 439.51, ALogP 4.39, HBA 5, HBD 2, PSA 76.18, QED 0.63
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)C(C)(C)N)C3(C)C)cc1
InChIKey: QIZBBXZGNNKGNT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.55, ALogP 4.56, HBA 5, HBD 2, PSA 76.18, QED 0.63
Compound (SMILES): CC1(C)NC(=O)Cn2c1nc(-c1ccc(F)cc1)c2Nc1ccc(F)c(Cl)c1
InChIKey: GJFPMCIOZQKVHI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.83, ALogP 4.59, HBA 4, HBD 2, PSA 58.95, QED 0.67
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3ccccc3OC)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: UWRRERFHPVVHIY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from angiotensin AT1 receptor after 180 mins by gamma counting
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 571.69, ALogP 6.13, HBA 7, HBD 2, PSA 110.61, QED 0.2
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3cccc(OC)c3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: AUFYZCHIDFVDQF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from angiotensin AT1 receptor after 180 mins by gamma counting
Measurement: IC50 = 78.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 571.69, ALogP 6.13, HBA 7, HBD 2, PSA 110.61, QED 0.2
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)cc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: SCTFVOBWCCFLNG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from angiotensin AT1 receptor after 180 mins by gamma counting
Measurement: IC50 = 118.5 nM (pChEMBL 6.929999828338623)
Descriptors: MW 571.69, ALogP 6.13, HBA 7, HBD 2, PSA 110.61, QED 0.2
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: XTUYUCGJCJNQCG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from angiotensin AT1 receptor after 180 mins by gamma counting
Measurement: IC50 = 96.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 601.71, ALogP 6.14, HBA 8, HBD 2, PSA 119.84, QED 0.18
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: LRUAJEDWTRTTKM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from angiotensin AT1 receptor after 180 mins by gamma counting
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 555.69, ALogP 6.17, HBA 6, HBD 2, PSA 101.38, QED 0.21
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCC(C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: SESMVBDEQODYAX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from angiotensin AT1 receptor after 180 mins by gamma counting
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 569.71, ALogP 6.73, HBA 6, HBD 2, PSA 101.38, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3cccc(OC)c3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: GZAWCWVPZBVPIK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from angiotensin AT1 receptor after 180 mins by gamma counting
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 585.71, ALogP 6.17, HBA 7, HBD 2, PSA 110.61, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccc(OC)cc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: KZJFTDSHWPSRSJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from angiotensin AT1 receptor after 180 mins by gamma counting
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 585.71, ALogP 6.17, HBA 7, HBD 2, PSA 110.61, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3cc(OC)ccc3OC)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: MJVJUEWZIWGYLO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from angiotensin AT1 receptor after 180 mins by gamma counting
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 615.74, ALogP 6.18, HBA 8, HBD 2, PSA 119.84, QED 0.17
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: IEUPDMDPHSCKBD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from angiotensin AT1 receptor after 180 mins by gamma counting
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 615.74, ALogP 6.18, HBA 8, HBD 2, PSA 119.84, QED 0.17
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccccc3F)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: VXNIPEAFWARPJV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from angiotensin AT1 receptor after 180 mins by gamma counting
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 573.68, ALogP 6.3, HBA 6, HBD 2, PSA 101.38, QED 0.2
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccc(F)cc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: CMYRNZFWVJZQTQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from angiotensin AT1 receptor after 180 mins by gamma counting
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 573.68, ALogP 6.3, HBA 6, HBD 2, PSA 101.38, QED 0.2
Compound (SMILES): c1ccc2cc(SCCCn3c4ccccc4c4ccccc43)ccc2c1
InChIKey: RRPUVDBFPNKEPB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 367.52, ALogP 7.13, HBA 2, HBD 0, PSA 4.93, QED 0.24
Compound (SMILES): O[C@H](CSc1ccc2ccccc2c1)Cn1c2ccccc2c2ccccc21
InChIKey: OSBFCTILGXDPKQ-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 383.52, ALogP 6.1, HBA 3, HBD 1, PSA 25.16, QED 0.37
Compound (SMILES): O[C@@H](CSc1ccc2ccccc2c1)Cn1c2ccccc2c2ccccc21
InChIKey: OSBFCTILGXDPKQ-HXUWFJFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.52, ALogP 6.1, HBA 3, HBD 1, PSA 25.16, QED 0.37
Compound (SMILES): O=C(CSc1ccc2ccccc2c1)Cn1c2ccccc2c2ccccc21
InChIKey: PZRNDEPCXHGKJG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 381.5, ALogP 6.31, HBA 3, HBD 0, PSA 22, QED 0.33
Compound (SMILES): NC(CSc1ccc2ccccc2c1)Cn1c2ccccc2c2ccccc21
InChIKey: NZYJSDIODHEZGA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.53, ALogP 6.07, HBA 3, HBD 1, PSA 30.95, QED 0.37
Compound (SMILES): NCCNC(CSc1ccc2ccccc2c1)Cn1c2ccccc2c2ccccc21
InChIKey: GGZZZDGZFLLSDQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 425.6, ALogP 5.66, HBA 4, HBD 2, PSA 42.98, QED 0.32
Compound (SMILES): c1ccc2cc(SCC(Cn3c4ccccc4c4ccccc43)N3CCNCC3)ccc2c1
InChIKey: VCEVWSZOQPFRAD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.64, ALogP 6.01, HBA 4, HBD 1, PSA 20.2, QED 0.32
Compound (SMILES): OC(CCn1c2ccccc2c2ccccc21)CSc1ccc2ccccc2c1
InChIKey: DIRICBCOIIFTFK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 397.54, ALogP 6.49, HBA 3, HBD 1, PSA 25.16, QED 0.33
Compound (SMILES): OC(CCSc1ccc2ccccc2c1)Cn1c2ccccc2c2ccccc21
InChIKey: OGXWLBYXCSAWMN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 397.54, ALogP 6.49, HBA 3, HBD 1, PSA 25.16, QED 0.33
Compound (SMILES): Br.N=C(N)SCc1ccccc1C(=O)c1ccc(Cl)cc1CSC(=N)N
InChIKey: JLGZBDDCROEWRC-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49279
Assay: Inhibition of NRAMP1 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.94, ALogP 3.82, HBA 5, HBD 4, PSA 116.81, QED 0.34