lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCN1CCN(CCC(=O)OC2(c3ccc(Cl)cc3)CCN(CCCC(=O)c3ccc(F)cc3)CC2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: BXOPFJXHIDYFEL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from porcine striatal membranes D1 receptor by competitive binding assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 945.98, ALogP 9.36, HBA 10, HBD 0, PSA 99.7, QED 0.06
Compound (SMILES): CN(CCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)CCN(C)CCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: YFXWJWJZNPPTDW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from porcine striatal membranes D1 receptor by competitive binding assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 947.99, ALogP 9.61, HBA 10, HBD 0, PSA 99.7, QED 0.05
Compound (SMILES): CN(C)CCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: KNNFNZWUUKLWQS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from porcine striatal membranes D1 receptor by competitive binding assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 475, ALogP 4.93, HBA 5, HBD 0, PSA 49.85, QED 0.36
Compound (SMILES): O=C(CCc1cn(CCCCCCCCn2cc(CCC(=O)OC3(c4ccc(Cl)cc4)CCN(CCCC(=O)c4ccc(F)cc4)CC3)nn2)nn1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: WUVVNDIQBGLCOQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from porcine striatal membranes D1 receptor by competitive binding assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1108.17
Compound (SMILES): O=C(CCc1cn(CCCCCCCCCCn2cc(CCC(=O)OC3(c4ccc(Cl)cc4)CCN(CCCC(=O)c4ccc(F)cc4)CC3)nn2)nn1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: ZJQBHEYWXVCZGD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from porcine striatal membranes D1 receptor by competitive binding assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1136.23
Compound (SMILES): O=C(CCc1cn(CCOCCOCCOCCn2cc(CCC(=O)OC3(c4ccc(Cl)cc4)CCN(CCCC(=O)c4ccc(F)cc4)CC3)nn2)nn1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: PPVWOMBOQZECHS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from porcine striatal membranes D1 receptor by competitive binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1156.17
Compound (SMILES): O=C(CCc1cn(CCOCCOCCOCCOCCn2cc(CCC(=O)OC3(c4ccc(Cl)cc4)CCN(CCCC(=O)c4ccc(F)cc4)CC3)nn2)nn1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: VCSXUTPJFQYQHZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from porcine striatal membranes D1 receptor by competitive binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1200.22
Compound (SMILES): O=C(CCC(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: CPIWUAZRERXKBW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from porcine striatal membranes D1 receptor by competitive binding assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 389.85, ALogP 3.95, HBA 3, HBD 1, PSA 57.61, QED 0.79
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)[C@@H]1O
InChIKey: YOVGCKBDPOHLAV-CNIHBODFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant procathepsin D expressed in SF9 cells using fluorescence-quenched Ac-E-D(EDANS)-KPILFFRLG-K(Dabcyl)-E-Amid substrate by fluorimetric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.65, ALogP 2.46, HBA 6, HBD 3, PSA 103.79, QED 0.46
Compound (SMILES): Clc1ccc(C2(c3nnc4c(C5CC5)cccn34)CC2)cc1
InChIKey: DSIKPABWAOKGSR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 309.8, ALogP 4.34, HBA 3, HBD 0, PSA 30.19, QED 0.72
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCC(c4nc5cc(C#N)c(C)cc5[nH]4)CC3)c2c1
InChIKey: QPIAIQHJZYBDGV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.52, ALogP 3.34, HBA 7, HBD 1, PSA 99.83, QED 0.51
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCN(c4nc5cc(C#N)c(C)cc5[nH]4)CC3)c2c1
InChIKey: SNLIVOYLVZGJOY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 443.51, ALogP 2.28, HBA 8, HBD 1, PSA 103.07, QED 0.5
Compound (SMILES): CCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: YNNPNQRIGVPPSM-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human whole blood assessed as inhibition of LPS-induced TNF production incubated for 20 hrs prior to LPS challenge measured after 5 hrs by ELISA
Measurement: EC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 513.62, ALogP 5.59, HBA 7, HBD 1, PSA 97.31, QED 0.36
Compound (SMILES): CC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N(C)C)cc3)nc2Oc2c(F)cccc21
InChIKey: VGLQBWHHRNPDPV-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human whole blood assessed as inhibition of LPS-induced TNF production incubated for 20 hrs prior to LPS challenge measured after 5 hrs by ELISA
Measurement: EC50 = 1892 nM (pChEMBL 5.71999979019165)
Descriptors: MW 475.52, ALogP 4.52, HBA 5, HBD 1, PSA 88.6, QED 0.6
Compound (SMILES): CC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: NAYFBOYXQBLIBL-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1 transactivation by luciferase reporter gene assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 501.56, ALogP 5.05, HBA 5, HBD 1, PSA 88.6, QED 0.54
Compound (SMILES): CC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: QGCIAWJCSRYRFH-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human whole blood assessed as inhibition of LPS-induced TNF production incubated for 20 hrs prior to LPS challenge measured after 5 hrs by ELISA
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 517.56, ALogP 4.29, HBA 6, HBD 1, PSA 97.83, QED 0.55
Compound (SMILES): CC(C)C(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: ACSBHYLTZNDEKW-VWLOTQADSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human whole blood assessed as inhibition of LPS-induced TNF production incubated for 20 hrs prior to LPS challenge measured after 5 hrs by ELISA
Measurement: EC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 545.61, ALogP 4.92, HBA 6, HBD 1, PSA 97.83, QED 0.49
Compound (SMILES): CC(C)(C(=O)NC(=O)C1CC1)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: MVTHLHJGOVYPPH-VWLOTQADSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human whole blood assessed as inhibition of LPS-induced TNF production incubated for 20 hrs prior to LPS challenge measured after 5 hrs by ELISA
Measurement: EC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 543.6, ALogP 4.68, HBA 6, HBD 1, PSA 97.83, QED 0.5
Compound (SMILES): CC(C)(C(=O)NC(=O)C1CCC1)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: LWRWYSAITIWFEP-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human whole blood assessed as inhibition of LPS-induced TNF production incubated for 20 hrs prior to LPS challenge measured after 5 hrs by ELISA
Measurement: EC50 = 2378 nM (pChEMBL 5.619999885559082)
Descriptors: MW 557.62, ALogP 5.07, HBA 6, HBD 1, PSA 97.83, QED 0.47
Compound (SMILES): CNC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: NPOGEJLUGFZKIX-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human whole blood assessed as inhibition of LPS-induced TNF production incubated for 20 hrs prior to LPS challenge measured after 5 hrs by ELISA
Measurement: EC50 = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 532.57, ALogP 4.08, HBA 6, HBD 2, PSA 109.86, QED 0.52
Compound (SMILES): CCNC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: IBQBUMWHRZHHHX-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human whole blood assessed as inhibition of LPS-induced TNF production incubated for 20 hrs prior to LPS challenge measured after 5 hrs by ELISA
Measurement: EC50 = 2143 nM (pChEMBL 5.670000076293945)
Descriptors: MW 546.6, ALogP 4.47, HBA 6, HBD 2, PSA 109.86, QED 0.49
Compound (SMILES): CC(C)(C(=O)NC(=O)NC1CCC1)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: XHVQOZQOCIBHKR-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human whole blood assessed as inhibition of LPS-induced TNF production incubated for 20 hrs prior to LPS challenge measured after 5 hrs by ELISA
Measurement: EC50 = 2378 nM (pChEMBL 5.619999885559082)
Descriptors: MW 572.64, ALogP 5, HBA 6, HBD 2, PSA 109.86, QED 0.45
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: LPVOSIGKKGTQCK-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human whole blood assessed as inhibition of LPS-induced TNF production incubated for 20 hrs prior to LPS challenge measured after 5 hrs by ELISA
Measurement: EC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 518.55, ALogP 3.82, HBA 6, HBD 2, PSA 123.85, QED 0.54
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: DYJSODVHTVCXIA-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor (unknown origin)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 559.62, ALogP 5.11, HBA 8, HBD 1, PSA 106.54, QED 0.36
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc21
InChIKey: QKTUOSGGPMYODZ-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human whole blood assessed as inhibition of LPS-induced TNF production incubated for 20 hrs prior to LPS challenge measured after 5 hrs by ELISA
Measurement: EC50 = 3054 nM (pChEMBL 5.510000228881836)
Descriptors: MW 500.56, ALogP 3.68, HBA 6, HBD 2, PSA 123.85, QED 0.56
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCCC4)cc3)ccc21
InChIKey: UHSGOUYSWYGEIV-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human whole blood assessed as inhibition of LPS-induced TNF production incubated for 20 hrs prior to LPS challenge measured after 5 hrs by ELISA
Measurement: EC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 484.56, ALogP 4.44, HBA 5, HBD 2, PSA 114.62, QED 0.57
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCCC4)nc3)nc2Oc2c(F)cccc21
InChIKey: AFAFFWWKUXALNJ-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human whole blood assessed as inhibition of LPS-induced TNF production incubated for 20 hrs prior to LPS challenge measured after 5 hrs by ELISA
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 503.53, ALogP 3.98, HBA 6, HBD 2, PSA 127.51, QED 0.55
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)nc3)nc2Oc2c(F)cccc21
InChIKey: MDMKCVXYKPOLIM-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human whole blood assessed as inhibition of LPS-induced TNF production incubated for 20 hrs prior to LPS challenge measured after 5 hrs by ELISA
Measurement: EC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 519.53, ALogP 3.21, HBA 7, HBD 2, PSA 136.74, QED 0.54
Compound (SMILES): CC(C)(O)c1ccc(-c2ccc3c(n2)Oc2c(F)cccc2[C@@H]3C(C)(C)C(=O)NC(N)=O)cn1
InChIKey: VKVZOFDGLCTSKW-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human whole blood assessed as inhibition of LPS-induced TNF production incubated for 20 hrs prior to LPS challenge measured after 5 hrs by ELISA
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.5, ALogP 3.97, HBA 6, HBD 3, PSA 127.43, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(-c2ccc3c(n2)Oc2c(F)cccc2[C@@H]3C(C)(C)C(=O)NC(N)=O)cn1
InChIKey: HQFHTXSVKRXPKT-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human whole blood assessed as inhibition of LPS-induced TNF production incubated for 20 hrs prior to LPS challenge measured after 5 hrs by ELISA
Measurement: EC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 464.5, ALogP 4.53, HBA 6, HBD 2, PSA 116.43, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: VXJPSOQJNUZHDN-YJFQKBDPSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at recombinant human NMU1 expressed in HEK293 cells assessed as change in intracellular calcium flux by fluorescence assay
Measurement: EC50 = 1.072 nM (pChEMBL 8.970000267028809)
Descriptors: MW 3080.42
Compound (SMILES): Nc1nc(CCCc2ccccc2)nc2cn(-c3ccccc3)nc12
InChIKey: QXNZRRSDCMNJDB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production measured by scintillation counter assay
Measurement: Ki = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 329.41, ALogP 3.57, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: CYRKYCCPWKLCDV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4-fused human LXRalpha expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.61, ALogP 3.34, HBA 4, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: KIHDXHLXSMPQSN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GAL4-fused human FXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.6, ALogP 3.24, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: QBHMBDZJVDBYGI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4-fused human LXRalpha expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.59, ALogP 3.1, HBA 4, HBD 0, PSA 60.93, QED 0.68
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(CC(F)(F)F)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: MBOQHZCUORBTLA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4-fused human LXRalpha expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.53, ALogP 3.25, HBA 4, HBD 0, PSA 60.93, QED 0.62
Compound (SMILES): O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1
InChIKey: PZFAZQUREQIODZ-LJQANCHMSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 448.53, ALogP 1.09, HBA 9, HBD 1, PSA 94.28, QED 0.62
Compound (SMILES): O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: JGPXDNKSIXAZEQ-SBBZOCNPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 399.4, ALogP 3.6, HBA 5, HBD 3, PSA 103.79, QED 0.62
Compound (SMILES): CCNC(=O)Nc1ccc2ncc(-c3ccc(OC)cc3)cc2n1
InChIKey: YGLAORIVGOGYSS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 3.45, HBA 4, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): CCNC(=O)Nc1ccc2ncc(-c3ccc(OC)c(OC)c3)cc2n1
InChIKey: WWUXHXQJFWXACS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.39, ALogP 3.46, HBA 5, HBD 2, PSA 85.37, QED 0.73
Compound (SMILES): COc1ccc(-c2cnc3ccc(NC(=O)NC(C)(C)C)nc3c2)cc1OC
InChIKey: OUBLXGAHJPBMHW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.45, ALogP 4.23, HBA 5, HBD 2, PSA 85.37, QED 0.71
Compound (SMILES): COc1cc(-c2cnc3ccc(NC(=O)NC(C)(C)C)nc3c2)ccc1O
InChIKey: ZCHJWXKREFTWSX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin)
Measurement: IC50 = 80630 nM (pChEMBL 4.090000152587891)
Descriptors: MW 366.42, ALogP 3.93, HBA 5, HBD 3, PSA 96.37, QED 0.65
Compound (SMILES): Cn1cc(-c2cnc3ccc(NC(=O)NC(C)(C)C)nc3c2)cn1
InChIKey: YZOZEZFNWLULHX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 324.39, ALogP 2.95, HBA 5, HBD 2, PSA 84.73, QED 0.76
Compound (SMILES): Cn1cc(-c2cnc3ccc(NC(=O)Nc4ccccc4)nc3c2)cn1
InChIKey: NWEIOMWQAHZBEE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.38, ALogP 3.67, HBA 5, HBD 2, PSA 84.73, QED 0.59
Compound (SMILES): Cn1cc(-c2cnc3ccc(NC(=O)NCc4ccccc4)nc3c2)cn1
InChIKey: BQCBWCAJXUXWIA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.41, ALogP 3.35, HBA 5, HBD 2, PSA 84.73, QED 0.59
Compound (SMILES): Cn1cc(-c2cnc3ccc(NC(=O)NCCc4ccccc4)nc3c2)cn1
InChIKey: AEBGAQZHEWUQER-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin)
Measurement: IC50 = 12670 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.43, ALogP 3.39, HBA 5, HBD 2, PSA 84.73, QED 0.56
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
InChIKey: XOAUGYVLRSCGBG-ZJDFQAAZSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 3826.66
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(N)=O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
InChIKey: VRUSWBLOISBSSJ-ZJDFQAAZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by whole-cell QPatch HT assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 3825.68
Compound (SMILES): COc1cc2nc(N3CCCC3)nc(NCCCCCN3CCCC3)c2cc1OC
InChIKey: WEXCGGWTIDNVNT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETDB1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15047
Assay: Inhibition of SETDB1 (unknown origin) assessed as incorporation of tritium-labeled methyl group to lysine or arginine residues of peptide substrate by radioactive assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.57, ALogP 3.93, HBA 7, HBD 1, PSA 62.75, QED 0.59
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: ZUUIXGIFVWOUQU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 330.84, ALogP 5.35, HBA 3, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): N#Cc1ccccc1SC1=C(O)CC(c2ccccc2)CC1=O
InChIKey: ZIIOGYPKQIDCAA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 321.4, ALogP 4.57, HBA 4, HBD 1, PSA 61.09, QED 0.9
Compound (SMILES): O=C1CC(c2c(Cl)cccc2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: WOBNNXBIQRYYDO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 399.73, ALogP 6.66, HBA 3, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): O=C1CC(c2c(Cl)cccc2C(F)(F)F)CC(O)=C1Sc1ccccc1Cl
InChIKey: ZRTNLOXFIFZGMK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 433.28, ALogP 7.02, HBA 3, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): O=C1CC(c2c(C(F)(F)F)cccc2C(F)(F)F)CC(O)=C1Sc1ccccc1Cl
InChIKey: LGARZUXXEONOTJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.83, ALogP 7.39, HBA 3, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): N#Cc1ccccc1SC1=C(O)CC(c2c(Cl)cccc2Cl)CC1=O
InChIKey: AYRNGMFSOUXWOQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 390.29, ALogP 5.87, HBA 4, HBD 1, PSA 61.09, QED 0.71
Compound (SMILES): N#Cc1ccccc1SC1=C(O)CC(c2c(Cl)cccc2Br)CC1=O
InChIKey: GWYLMRVMCFHIIN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 434.74, ALogP 5.98, HBA 4, HBD 1, PSA 61.09, QED 0.64
Compound (SMILES): CC(Nc1ccccc1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: NJQQDNUWDJNASH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human BT474 cells assessed as inhibition of Tyr308 Akt phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 421.5, ALogP 2.41, HBA 7, HBD 1, PSA 79.18, QED 0.68
Compound (SMILES): CC(Nc1ccccc1)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: NBNZFOUXNKGZGH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human BT474 cells assessed as inhibition of Tyr308 Akt phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 464.57, ALogP 2, HBA 8, HBD 2, PSA 91.21, QED 0.53
Compound (SMILES): COc1ccc2cc(C(=O)/C=C/C=C/c3ccc(OC)c(OC)c3)c(=O)oc2c1
InChIKey: LNIJVWFMIRFNER-YDFGWWAZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 392.41, ALogP 4.27, HBA 6, HBD 0, PSA 74.97, QED 0.26
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)[C@@H]1O
InChIKey: YOVGCKBDPOHLAV-CNIHBODFSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of human recombinant human procathepsin E expressed in Escherichia coli using fluorescence-quenched Ac-E-D(EDANS)-KPILFFRLG-K(Dabcyl)-E-Amid substrate by fluorimetric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.65, ALogP 2.46, HBA 6, HBD 3, PSA 103.79, QED 0.46
Compound (SMILES): Clc1ccc(C2(c3nnc4c(C5CC5)cccn34)CC2)cc1
InChIKey: DSIKPABWAOKGSR-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human CYP2C8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 309.8, ALogP 4.34, HBA 3, HBD 0, PSA 30.19, QED 0.72
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCC(c4nc5cc(C#N)c(C)cc5[nH]4)CC3)c2c1
InChIKey: QPIAIQHJZYBDGV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 442.52, ALogP 3.34, HBA 7, HBD 1, PSA 99.83, QED 0.51
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCN(c4nc5cc(C#N)c(C)cc5[nH]4)CC3)c2c1
InChIKey: SNLIVOYLVZGJOY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 443.51, ALogP 2.28, HBA 8, HBD 1, PSA 103.07, QED 0.5
Compound (SMILES): CC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N(C)C)cc3)nc2Oc2c(F)cccc21
InChIKey: VGLQBWHHRNPDPV-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Receptor Binding Assay: Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glucocorticoid Receptor Competitor Assay Kit, Invitrogen Part #2893). Briefly, purified human recombinant full-length glucocorticoid receptor (2 nM) was mixed with fluorescently labeled glucocorticoid (1 nM Fluormone GS Red) in the presence or absence of test compound. After two hour incubation at room temperature in the dark, the fluorescence polarization (FP) of the samples was measured. The FP of a mixture of receptor, fluorescent probe (i.e., Fluormone GS Red) and 5 μM dexamethasone represented background fluorescence or 100% inhibition, whereas, the FP of the mixture without dexamethasone (but in the presence of vehicle) was taken to be 100% binding. The percentage inhibition of test compounds were then compared to the sample with 5 μM dexamethasone and expressed as % relative binding activity with dexamethasone being 100% and no inhibition is 0%. Test compounds were analyzed in the concentration range from 8.5E-05 μM to 5 μM. Binding Assay (II):In order to measure the binding of compounds on the glucocorticoid receptor a commercially available kit was used (Glucocorticoid receptor competitor assay kit, PanVera Co., Madison, Wis., P2816). Briefly, a cell lysate containing recombinantly expressed human full-length glucocorticoid receptor was mixed with a fluorescently labeled glucocorticoid (1 nM Fluormone GS1) in the presence or absence of test compound. After one hour at room temperature, the fluorescence polarization (FP) of the samples were measured. The FP of a mixture of receptor, fluorescent probe (i.e., Fluormone GS1) and 1 mM dexamethasone represented background fluorescence or 100% inhibition, whereas, the FP of the mixture without dexamethasone was taken to be 100% binding. The percentage inhibition of test molecules were then compared to the sample with 1 mM dexamethasone and expressed as % relative binding activity with dexamethasone being 100% and no inhibition is 0%. Test molecules were analyzed in the concentration range from 2.4 nM to 40 μM.Site I binding assays for any NHR (Nuclear Hormone Receptor) are conducted similarly to the above. An appropriate cell lysate or purified NHR is used as the source of the NHR. The fluorescent probe and unlabeled competitor are appropriate for the specific NHR, i.e., are ligands for the specific NHR.
Measurement: Ki = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 475.52, ALogP 4.52, HBA 5, HBD 1, PSA 88.6, QED 0.6
Compound (SMILES): CC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: NAYFBOYXQBLIBL-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human whole blood assessed as inhibition of LPS-induced TNF production incubated for 20 hrs prior to LPS challenge measured after 5 hrs by ELISA
Measurement: EC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 501.56, ALogP 5.05, HBA 5, HBD 1, PSA 88.6, QED 0.54
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: LPVOSIGKKGTQCK-QFIPXVFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor (unknown origin)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 518.55, ALogP 3.82, HBA 6, HBD 2, PSA 123.85, QED 0.54
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: DYJSODVHTVCXIA-QHCPKHFHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to estrogen receptor-alpha (unknown origin)
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 559.62, ALogP 5.11, HBA 8, HBD 1, PSA 106.54, QED 0.36
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc21
InChIKey: QKTUOSGGPMYODZ-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Receptor Binding Assay: Binding Assay (I):In order to assess the affinity of test compounds for the human glucocorticoid receptor, a commercially available kit was used (Glucocorticoid Receptor Competitor Assay Kit, Invitrogen Part #2893). Briefly, purified human recombinant full-length glucocorticoid receptor (2 nM) was mixed with fluorescently labeled glucocorticoid (1 nM Fluormone GS Red) in the presence or absence of test compound. After two hour incubation at room temperature in the dark, the fluorescence polarization (FP) of the samples was measured. The FP of a mixture of receptor, fluorescent probe (i.e., Fluormone GS Red) and 5 μM dexamethasone represented background fluorescence or 100% inhibition, whereas, the FP of the mixture without dexamethasone (but in the presence of vehicle) was taken to be 100% binding. The percentage inhibition of test compounds were then compared to the sample with 5 μM dexamethasone and expressed as % relative binding activity with dexamethasone being 100% and no inhibition is 0%. Test compounds were analyzed in the concentration range from 8.5E-05 μM to 5 μM. Binding Assay (II):In order to measure the binding of compounds on the glucocorticoid receptor a commercially available kit was used (Glucocorticoid receptor competitor assay kit, PanVera Co., Madison, Wis., P2816). Briefly, a cell lysate containing recombinantly expressed human full-length glucocorticoid receptor was mixed with a fluorescently labeled glucocorticoid (1 nM Fluormone GS1) in the presence or absence of test compound. After one hour at room temperature, the fluorescence polarization (FP) of the samples were measured. The FP of a mixture of receptor, fluorescent probe (i.e., Fluormone GS1) and 1 mM dexamethasone represented background fluorescence or 100% inhibition, whereas, the FP of the mixture without dexamethasone was taken to be 100% binding. The percentage inhibition of test molecules were then compared to the sample with 1 mM dexamethasone and expressed as % relative binding activity with dexamethasone being 100% and no inhibition is 0%. Test molecules were analyzed in the concentration range from 2.4 nM to 40 μM.Site I binding assays for any NHR (Nuclear Hormone Receptor) are conducted similarly to the above. An appropriate cell lysate or purified NHR is used as the source of the NHR. The fluorescent probe and unlabeled competitor are appropriate for the specific NHR, i.e., are ligands for the specific NHR.
Measurement: Ki = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 500.56, ALogP 3.68, HBA 6, HBD 2, PSA 123.85, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: VXJPSOQJNUZHDN-YJFQKBDPSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at recombinant human NMU2 expressed in HEK293 cells assessed as change in intracellular calcium flux by fluorescence assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 3080.42
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: CYRKYCCPWKLCDV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4-fused human LXRbeta expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.61, ALogP 3.34, HBA 4, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: KIHDXHLXSMPQSN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4-fused human LXRalpha expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.6, ALogP 3.24, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: QBHMBDZJVDBYGI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4-fused human LXRbeta expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.59, ALogP 3.1, HBA 4, HBD 0, PSA 60.93, QED 0.68
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(CC(F)(F)F)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: MBOQHZCUORBTLA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4-fused human LXRbeta expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.53, ALogP 3.25, HBA 4, HBD 0, PSA 60.93, QED 0.62
Compound (SMILES): O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1
InChIKey: PZFAZQUREQIODZ-LJQANCHMSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 448.53, ALogP 1.09, HBA 9, HBD 1, PSA 94.28, QED 0.62
Compound (SMILES): CCNC(=O)Nc1ccc2ncc(-c3ccc(OC)cc3)cc2n1
InChIKey: YGLAORIVGOGYSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl (unknown origin)
Measurement: IC50 = 20840 nM (pChEMBL 4.679999828338623)
Descriptors: MW 322.37, ALogP 3.45, HBA 4, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): CCNC(=O)Nc1ccc2ncc(-c3ccc(OC)c(OC)c3)cc2n1
InChIKey: WWUXHXQJFWXACS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.39, ALogP 3.46, HBA 5, HBD 2, PSA 85.37, QED 0.73
Compound (SMILES): COc1ccc(-c2cnc3ccc(NC(=O)NC(C)(C)C)nc3c2)cc1OC
InChIKey: OUBLXGAHJPBMHW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.45, ALogP 4.23, HBA 5, HBD 2, PSA 85.37, QED 0.71
Compound (SMILES): COc1cc(-c2cnc3ccc(NC(=O)NC(C)(C)C)nc3c2)ccc1O
InChIKey: ZCHJWXKREFTWSX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.42, ALogP 3.93, HBA 5, HBD 3, PSA 96.37, QED 0.65
Compound (SMILES): Cn1cc(-c2cnc3ccc(NC(=O)NC(C)(C)C)nc3c2)cn1
InChIKey: YZOZEZFNWLULHX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl (unknown origin)
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 324.39, ALogP 2.95, HBA 5, HBD 2, PSA 84.73, QED 0.76
Compound (SMILES): Cn1cc(-c2cnc3ccc(NC(=O)Nc4ccccc4)nc3c2)cn1
InChIKey: NWEIOMWQAHZBEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.38, ALogP 3.67, HBA 5, HBD 2, PSA 84.73, QED 0.59
Compound (SMILES): Cn1cc(-c2cnc3ccc(NC(=O)NCc4ccccc4)nc3c2)cn1
InChIKey: BQCBWCAJXUXWIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.41, ALogP 3.35, HBA 5, HBD 2, PSA 84.73, QED 0.59
Compound (SMILES): Cn1cc(-c2cnc3ccc(NC(=O)NCCc4ccccc4)nc3c2)cn1
InChIKey: AEBGAQZHEWUQER-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.43, ALogP 3.39, HBA 5, HBD 2, PSA 84.73, QED 0.56
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
InChIKey: XOAUGYVLRSCGBG-ZJDFQAAZSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 3826.66
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(N)=O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
InChIKey: VRUSWBLOISBSSJ-ZJDFQAAZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08562
Assay: Inhibition of rat Nav1.7 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -90 mV by whole-cell QPatch HT assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 3825.68
Compound (SMILES): COc1cc2nc(N3CCCC3)nc(NCCCCCN3CCCC3)c2cc1OC
InChIKey: WEXCGGWTIDNVNT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin) assessed as incorporation of tritium-labeled methyl group to lysine or arginine residues of peptide substrate by radioactive assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.57, ALogP 3.93, HBA 7, HBD 1, PSA 62.75, QED 0.59
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: ZUUIXGIFVWOUQU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 330.84, ALogP 5.35, HBA 3, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): N#Cc1ccccc1SC1=C(O)CC(c2ccccc2)CC1=O
InChIKey: ZIIOGYPKQIDCAA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 321.4, ALogP 4.57, HBA 4, HBD 1, PSA 61.09, QED 0.9
Compound (SMILES): O=C1CC(c2c(Cl)cccc2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: WOBNNXBIQRYYDO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 399.73, ALogP 6.66, HBA 3, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): O=C1CC(c2c(Cl)cccc2C(F)(F)F)CC(O)=C1Sc1ccccc1Cl
InChIKey: ZRTNLOXFIFZGMK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 433.28, ALogP 7.02, HBA 3, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): N#Cc1ccccc1SC1=C(O)CC(c2c(Cl)cccc2Cl)CC1=O
InChIKey: AYRNGMFSOUXWOQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 390.29, ALogP 5.87, HBA 4, HBD 1, PSA 61.09, QED 0.71
Compound (SMILES): N#Cc1ccccc1SC1=C(O)CC(c2c(Cl)cccc2Br)CC1=O
InChIKey: GWYLMRVMCFHIIN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 434.74, ALogP 5.98, HBA 4, HBD 1, PSA 61.09, QED 0.64
Compound (SMILES): CC(Nc1ccccc1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: NJQQDNUWDJNASH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 421.5, ALogP 2.41, HBA 7, HBD 1, PSA 79.18, QED 0.68
Compound (SMILES): CC(Nc1ccccc1)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: NBNZFOUXNKGZGH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta assessed as PIP3 production by AlphaScreen assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 464.57, ALogP 2, HBA 8, HBD 2, PSA 91.21, QED 0.53
Compound (SMILES): COc1ccc2cc(C(=O)/C=C/C=C/c3ccc(OC)c(OC)c3)c(=O)oc2c1
InChIKey: LNIJVWFMIRFNER-YDFGWWAZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 392.41, ALogP 4.27, HBA 6, HBD 0, PSA 74.97, QED 0.26
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)[C@@H]1O
InChIKey: YOVGCKBDPOHLAV-CNIHBODFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in SF9 cells using fluorescence-quenched RE(EDANS)-EVNLDAEF-K(DABSYL)-R substrate by fluorimetric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.65, ALogP 2.46, HBA 6, HBD 3, PSA 103.79, QED 0.46