lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2nc(N(C)C)nc3[nH]c(-c4ccc(F)cc4)cc23)CC1
InChIKey: ICYXOXQWSOQPPE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]Histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai/o and Gbeta1gamma
Measurement: Ki = 10450 nM (pChEMBL 4.980000019073486)
Descriptors: MW 354.43, ALogP 2.58, HBA 5, HBD 1, PSA 51.29, QED 0.78
Compound (SMILES): Cn1ccc2c(N3CCNCC3)nc(N)nc21
InChIKey: SSAFOYPDWJEIKF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]Histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai/o and Gbeta1gamma
Measurement: Ki = 36350 nM (pChEMBL 4.440000057220459)
Descriptors: MW 232.29, ALogP -0.04, HBA 6, HBD 2, PSA 72, QED 0.72
Compound (SMILES): CCCCn1ccc2c(N3CCNCC3)nc(N)nc21
InChIKey: KIQCKCDHHJFCMC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]Histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai/o and Gbeta1gamma
Measurement: Ki = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 274.37, ALogP 1.22, HBA 6, HBD 2, PSA 72, QED 0.88
Compound (SMILES): Nc1nc(N2CCNCC2)c2ccn(Cc3ccccc3)c2n1
InChIKey: JGAIGKSTYRMIPG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]Histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai/o and Gbeta1gamma
Measurement: Ki = 25220 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.39, ALogP 1.47, HBA 6, HBD 2, PSA 72, QED 0.77
Compound (SMILES): Cn1c(-c2ccc(F)cc2)cc2c(N3CCNCC3)nc(N)nc21
InChIKey: KVEMFVAGOHZQQS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]Histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai/o and Gbeta1gamma
Measurement: Ki = 44150 nM (pChEMBL 4.360000133514404)
Descriptors: MW 326.38, ALogP 1.77, HBA 6, HBD 2, PSA 72, QED 0.75
Compound (SMILES): CN1CCN(c2nc(N)nc3c2cc(-c2ccc(F)cc2)n3C)CC1
InChIKey: AEGRTUFQJWZVMR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]Histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai/o and Gbeta1gamma
Measurement: Ki = 67870 nM (pChEMBL 4.170000076293945)
Descriptors: MW 340.41, ALogP 2.11, HBA 6, HBD 1, PSA 63.21, QED 0.77
Compound (SMILES): CNc1nc(N2CCN(C)CC2)c2cc(-c3ccc(F)cc3)n(C)c2n1
InChIKey: LFLWAGUKOBXGQS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]Histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai/o and Gbeta1gamma
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 354.43, ALogP 2.57, HBA 6, HBD 1, PSA 49.22, QED 0.78
Compound (SMILES): Nc1nc(N2CCNCC2)c2cc[nH]c2n1
InChIKey: WSQYWKCKNXYLGP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]Histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai/o and Gbeta1gamma
Measurement: Ki = 45920 nM (pChEMBL 4.340000152587891)
Descriptors: MW 218.26, ALogP -0.05, HBA 5, HBD 3, PSA 82.86, QED 0.62
Compound (SMILES): Cc1cc2c(N3CCNCC3)nc(N)nc2[nH]1
InChIKey: VMDICCKYPJYIFG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]Histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai/o and Gbeta1gamma
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 232.29, ALogP 0.26, HBA 5, HBD 3, PSA 82.86, QED 0.66
Compound (SMILES): Nc1nc(N2CCNCC2)c2cc(-c3ccccc3)[nH]c2n1
InChIKey: KKQDGWSFNFRULV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]Histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai/o and Gbeta1gamma
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 294.36, ALogP 1.62, HBA 5, HBD 3, PSA 82.86, QED 0.67
Compound (SMILES): CN1CCN(c2nc(N)nc3[nH]c(-c4ccccc4)cc23)CC1
InChIKey: PQCRNQAMOGBFII-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]Histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai/o and Gbeta1gamma
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 308.39, ALogP 1.96, HBA 5, HBD 2, PSA 74.07, QED 0.76
Compound (SMILES): CN1CCN(c2nc(N)nc3[nH]c(-c4ccc(F)cc4)cc23)CC1
InChIKey: ZEZRCNVXSRPVEG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]Histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai/o and Gbeta1gamma
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 326.38, ALogP 2.1, HBA 5, HBD 2, PSA 74.07, QED 0.75
Compound (SMILES): CN1CCN(c2nc(N)nc3[nH]c(-c4ccc(Cl)cc4)cc23)CC1
InChIKey: ONSVAYAAYDPLDK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]Histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai/o and Gbeta1gamma
Measurement: Ki = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 342.83, ALogP 2.61, HBA 5, HBD 2, PSA 74.07, QED 0.75
Compound (SMILES): COc1ccc(-c2cc3c(N4CCN(C)CC4)nc(N)nc3[nH]2)cc1
InChIKey: DAOZOMZYCFJQIE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]Histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai/o and Gbeta1gamma
Measurement: Ki = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 338.42, ALogP 1.97, HBA 6, HBD 2, PSA 83.3, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc3c(N4CCN(C)CC4)nc(N)nc3[nH]2)cc1
InChIKey: RIIKZUNEMOQXQT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]Histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai/o and Gbeta1gamma
Measurement: Ki = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 322.42, ALogP 2.27, HBA 5, HBD 2, PSA 74.07, QED 0.76
Compound (SMILES): O=C1Nc2cc(C(CO)NCc3ccccc3)ccc2C(c2ccccc2)=N[C@H]1c1ccccc1
InChIKey: GKOVDJKWFAKAGL-ACEFPKFPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells expressing APP NFEV and wild-type alpha-cleavage site
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 461.57, ALogP 5.04, HBA 4, HBD 3, PSA 73.72, QED 0.36
Compound (SMILES): O=C(N[C@H](C(=O)Nc1cc(C(CO)NCc2ccccc2)ccc1C(=O)c1ccccc1)c1ccccc1)OCc1ccccc1
InChIKey: LKLJXPROGULUMH-HTIIIDOHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells expressing APP NFEV and wild-type alpha-cleavage site
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 613.71, ALogP 6.35, HBA 6, HBD 4, PSA 116.76, QED 0.12
Compound (SMILES): O=C(N[C@@H](C(=O)Nc1cc(C(CO)NCc2ccccc2)ccc1C(=O)c1ccccc1)c1ccccc1)OCc1ccccc1
InChIKey: LKLJXPROGULUMH-ICBMVRCQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate by TR-FRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 613.71, ALogP 6.35, HBA 6, HBD 4, PSA 116.76, QED 0.12
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cccc3c2NC(=O)[C@@H](c2ccccc2)N=C3c2ccccc2)CC1
InChIKey: RXGIDSXLAAQMJH-AREMUKBSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate by TR-FRET assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 496.61, ALogP 5.27, HBA 5, HBD 1, PSA 74.24, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cccc3c2NC(=O)[C@H](c2ccccc2)N=C3c2ccccc2)CC1
InChIKey: RXGIDSXLAAQMJH-SANMLTNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate by TR-FRET assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 496.61, ALogP 5.27, HBA 5, HBD 1, PSA 74.24, QED 0.54
Compound (SMILES): O=C1Nc2cc(C(CO)NCc3ccccc3)ccc2C(c2ccccc2)=N[C@@H]1c1ccccc1
InChIKey: GKOVDJKWFAKAGL-ZBAATNBSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate by TR-FRET assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 461.57, ALogP 5.04, HBA 4, HBD 3, PSA 73.72, QED 0.36
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2)=N[C@H]1C(O)CN1CCNCC1
InChIKey: AGAZWLXVPPBYCS-IJHRGXPZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate by TR-FRET assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.45, ALogP 1.11, HBA 5, HBD 3, PSA 76.96, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CC(O)c2ccc(C(=O)c3ccccc3)c(NC(=O)[C@H](NC(=O)OCc3ccccc3)c3ccccc3)c2)CC1
InChIKey: PXIQRPAVYPSEHW-ICBMVRCQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate by TR-FRET assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 692.81, ALogP 6.11, HBA 8, HBD 3, PSA 137.51, QED 0.16
Compound (SMILES): O=C(N[C@H](C(=O)Nc1cc(C(O)CNCc2ccccc2)ccc1C(=O)c1ccccc1)c1ccccc1)OCc1ccccc1
InChIKey: DZUXVCBPFLNAAX-HTIIIDOHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells expressing APP NFEV and wild-type alpha-cleavage site
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 613.71, ALogP 6.35, HBA 6, HBD 4, PSA 116.76, QED 0.12
Compound (SMILES): O=C(N[C@@H](C(=O)Nc1cc(C(O)CNCc2ccccc2)ccc1C(=O)c1ccccc1)c1ccccc1)OCc1ccccc1
InChIKey: DZUXVCBPFLNAAX-ICBMVRCQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells expressing APP NFEV and wild-type alpha-cleavage site
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 613.71, ALogP 6.35, HBA 6, HBD 4, PSA 116.76, QED 0.12
Compound (SMILES): COC[C@H](C)Oc1cc(/C=C/c2ccccc2[N+](=O)[O-])cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: KXQZMOPANWQHEO-FDMDGMSGSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Induction of human pancreatic glucokinase activity at 5 mM glucose concentration
Measurement: EC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 436.47, ALogP 4.16, HBA 7, HBD 1, PSA 108.52, QED 0.31
Compound (SMILES): COC[C@H](C)Oc1cc(/C=C/c2cccc([N+](=O)[O-])c2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: FFEVPPCSFASWEH-WAVCKPEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Induction of human pancreatic glucokinase activity at 5 mM glucose concentration
Measurement: EC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 436.47, ALogP 4.16, HBA 7, HBD 1, PSA 108.52, QED 0.31
Compound (SMILES): COC[C@H](C)Oc1cc(/C=C/c2ccc([N+](=O)[O-])cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: FLTYOOHTOGXMOU-APHBUQMISA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Induction of human pancreatic glucokinase activity at 5 mM glucose concentration
Measurement: EC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 436.47, ALogP 4.16, HBA 7, HBD 1, PSA 108.52, QED 0.31
Compound (SMILES): COC[C@H](C)Oc1cc(/C=C/c2ccccc2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: JFPCJEPDGAUUEW-FDMDGMSGSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Induction of human pancreatic glucokinase activity at 5 mM glucose concentration
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 409.46, ALogP 4.4, HBA 5, HBD 1, PSA 65.38, QED 0.56
Compound (SMILES): COC[C@H](C)Oc1cc(/C=C/c2ccc(F)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: PCJDRDWQCZXOQF-APHBUQMISA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Induction of human pancreatic glucokinase activity at 5 mM glucose concentration
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 409.46, ALogP 4.4, HBA 5, HBD 1, PSA 65.38, QED 0.56
Compound (SMILES): COC[C@H](C)Oc1cc(/C=C/c2ccc(F)cc2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: FBMJSQROMCFBKR-RGDDUWESSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Induction of human pancreatic glucokinase activity at 5 mM glucose concentration
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 427.45, ALogP 4.53, HBA 5, HBD 1, PSA 65.38, QED 0.54
Compound (SMILES): COC[C@H](C)Oc1cc(/C=C/c2cc(F)ccc2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: JJUGPMRPXAHHGU-RGDDUWESSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Induction of human pancreatic glucokinase activity at 5 mM glucose concentration
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.45, ALogP 4.53, HBA 5, HBD 1, PSA 65.38, QED 0.54
Compound (SMILES): COC[C@H](C)Oc1cc(/C=C/c2c(F)cccc2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: CCIMAQZZSYLARL-KIUWMYQTSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Induction of human pancreatic glucokinase activity at 5 mM glucose concentration
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 427.45, ALogP 4.53, HBA 5, HBD 1, PSA 65.38, QED 0.54
Compound (SMILES): COC[C@H](C)Oc1cc(/C=C/c2cc(F)cc(F)c2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: KCZDZHSVMLJCGN-NNTXTVRGSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Induction of human pancreatic glucokinase activity at 5 mM glucose concentration
Measurement: EC50 = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 445.44, ALogP 4.67, HBA 5, HBD 1, PSA 65.38, QED 0.4
Compound (SMILES): COC[C@H](C)Oc1cc(/C=C/c2ccccc2OC)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: REUAMPRHSZJGRY-FVNWOWOISA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Induction of human pancreatic glucokinase activity at 5 mM glucose concentration
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 421.5, ALogP 4.27, HBA 6, HBD 1, PSA 74.61, QED 0.52
Compound (SMILES): COC[C@H](C)Oc1cc(/C=C/c2cccc(C)n2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: IUNHPCZTJOPKRL-IJDCCNJMSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Induction of human pancreatic glucokinase activity at 5 mM glucose concentration
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 406.49, ALogP 3.96, HBA 6, HBD 1, PSA 78.27, QED 0.61
Compound (SMILES): COC[C@H](C)Oc1cc(CCc2ccccc2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: AJKXOMWNNCXGFY-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Induction of human pancreatic glucokinase activity at 5 mM glucose concentration
Measurement: EC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 411.48, ALogP 4.01, HBA 5, HBD 1, PSA 65.38, QED 0.58
Compound (SMILES): COC[C@H](C)Oc1cc(CCc2ccc(F)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: DPICTJISJBPYGJ-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Induction of human pancreatic glucokinase activity at 5 mM glucose concentration
Measurement: EC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 411.48, ALogP 4.01, HBA 5, HBD 1, PSA 65.38, QED 0.58
Compound (SMILES): COC[C@H](C)Oc1cc(CCc2ccc(F)cc2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: UJMGLCKQJJRDLB-HNNXBMFYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Induction of human pancreatic glucokinase activity at 5 mM glucose concentration
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 429.47, ALogP 4.15, HBA 5, HBD 1, PSA 65.38, QED 0.56
Compound (SMILES): COC[C@H](C)Oc1cc(CCc2c(F)cccc2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: KMSVOHJWASFHPW-HNNXBMFYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Induction of human pancreatic glucokinase activity at 5 mM glucose concentration
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 429.47, ALogP 4.15, HBA 5, HBD 1, PSA 65.38, QED 0.56
Compound (SMILES): COC[C@H](C)Oc1cc(CCc2cc(F)cc(F)c2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: KMYQYKGQDBBGMY-AWEZNQCLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Induction of human pancreatic glucokinase activity at 5 mM glucose concentration
Measurement: EC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 447.46, ALogP 4.29, HBA 5, HBD 1, PSA 65.38, QED 0.5
Compound (SMILES): COC[C@H](C)Oc1cc(CCc2ccccc2OC)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: KCQVFMHTFOAUGB-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Induction of human pancreatic glucokinase activity at 5 mM glucose concentration
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 423.51, ALogP 3.88, HBA 6, HBD 1, PSA 74.61, QED 0.54
Compound (SMILES): COC[C@H](C)Oc1cc(/C=C/c2ccccc2[N+](=O)[O-])cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: RWJUEDPQWTWLPI-WAVCKPEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Induction of human pancreatic glucokinase activity at 5 mM glucose concentration
Measurement: EC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 477.47, ALogP 4.52, HBA 7, HBD 2, PSA 140.89, QED 0.25
Compound (SMILES): COC[C@H](C)Oc1cc(/C=C/c2cccc([N+](=O)[O-])c2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: HRKXIEJISKNHQW-MOEXGYKKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Induction of human pancreatic glucokinase activity at 5 mM glucose concentration
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 477.47, ALogP 4.52, HBA 7, HBD 2, PSA 140.89, QED 0.25
Compound (SMILES): CCc1cccc(C[C@@H]2NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC(=O)C3(CCC3)NC(=O)[C@@H]3CCCN3C2=O)c1
InChIKey: RFDRHLXNRZDBHI-LJADHVKFSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 807.05, ALogP 1.23, HBA 8, HBD 8, PSA 244.94, QED 0.11
Compound (SMILES): CC(C)Cc1cccc(C[C@@H]2NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC(=O)C3(CCC3)NC(=O)[C@@H]3CCCN3C2=O)c1
InChIKey: PINHORIOZLJPKK-XYPUQJIVSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 835.11, ALogP 1.87, HBA 8, HBD 8, PSA 244.94, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(-c3ccccc3)c2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O
InChIKey: OWRVVYJQBVAHMZ-LQWITFIISA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 855.1, ALogP 2.34, HBA 8, HBD 8, PSA 244.94, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(F)c2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O
InChIKey: TVAINPANFRVZHB-XDIGFQIYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 796.99, ALogP 0.81, HBA 8, HBD 8, PSA 244.94, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2F)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O
InChIKey: OQTOBSXIFPJPQQ-XDIGFQIYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 796.99, ALogP 0.81, HBA 8, HBD 8, PSA 244.94, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O
InChIKey: PZCALYDOLMJZDT-XDIGFQIYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 796.99, ALogP 0.81, HBA 8, HBD 8, PSA 244.94, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O
InChIKey: ZOOBCIOVQOQBKG-XDIGFQIYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 814.98, ALogP 0.95, HBA 8, HBD 8, PSA 244.94, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2OC2C=C(O)C=CC21)C(N)=O)[C@@H](C)O
InChIKey: YMDJDCHZBSXMDG-UENVQKOESA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Kd = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 2455.82
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)COCCOCCOCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@H]1CCCCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cc(F)cc(F)c2)NC1=O
InChIKey: CYJSKFFTBNCOKD-MOTFGSSMSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1704.9
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O
InChIKey: HDZDPXBIYCSDDH-VTTCKZLXSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1653.93
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: VFNHZYPRVNMVMJ-LRMMECSQSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1126.34
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: IXIMYCBJBCLDEU-XZUOCMGYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 1029.22
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: CMNOZRCPFNYYJM-XZUOCMGYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 970.15, ALogP -1.59, HBA 10, HBD 13, PSA 368.8, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: ICUUCVBWMRADGQ-NICUNNCGSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 783.94, ALogP -2.8, HBA 9, HBD 11, PSA 323.91, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)ON
InChIKey: CYZWCRXWKYRAQC-NHKCCNDQSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 643.75, ALogP -1.61, HBA 9, HBD 7, PSA 242.14, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCCCCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: YNYJDHTUEKXVJY-HSADOSSNSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1165.46
Compound (SMILES): CCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC
InChIKey: GYWBMNXCPLEQOU-GYLBKRORSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1125.39
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BYWMMCREGHDVJU-MONHXIESSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 1109.35
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: AZVYVJGEEFXZOQ-NBBYSTNSSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1095.32
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JLUPVHTXBFVAOI-QMZHBYBTSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 1081.29
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FOAWDRCVIVPXMZ-YCBHXASOSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 1137.4
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCCCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OWRPRHAQCJSCIQ-VUSFATCJSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1151.43
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)COCC(=O)NCCOCCOCC(=O)NCC(=O)Nc1ccc(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O)C(C)C)cc1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YQVMYZMFAIZTCM-YJBFICLLSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity to Y1 receptor in human SK-N-MC cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 3240.75
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)CC1)C(=O)O
InChIKey: HTDZRANUJCRWEW-DWUUFFTHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-NPY from Y1 receptor in human MCF7 cells in presence of 1 uM BBN
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1607.88
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCNCCCCCCCNC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(O)cc1O
InChIKey: PUWYKGRRMWBUMC-PKTZIBPZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 622.77, ALogP -0.26, HBA 9, HBD 11, PSA 265.01, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCNCCCCCCCNC(=O)CNC(=O)Cc1ccc(O)cc1O
InChIKey: VOHSSMWQBGZEPJ-JOCHJYFZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 564.73, ALogP -0.1, HBA 8, HBD 10, PSA 227.71, QED 0.05
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCNCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2ccccc12
InChIKey: QZQPWENRBMMZOH-RSXGOPAZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 628.82, ALogP 0.21, HBA 7, HBD 10, PSA 246.13, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCNCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1
InChIKey: FWWBBCPJXPFKHV-RPWUZVMVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 605.79, ALogP -0.56, HBA 8, HBD 10, PSA 250.57, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCNCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccccc1
InChIKey: JQXCSODNABPIMB-RPWUZVMVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 589.79, ALogP -0.27, HBA 7, HBD 9, PSA 230.34, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCNCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccccc1O
InChIKey: BLGJHYARCHZBSE-PKTZIBPZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 605.78, ALogP -0.56, HBA 8, HBD 10, PSA 250.57, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCCCCCCCNCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: XGBGASALZVXTHW-ZEQRLZLVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 635.81, ALogP -0.47, HBA 9, HBD 11, PSA 270.8, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: JHBPFTXJBKFTTD-ZEQRLZLVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 635.81, ALogP -0.47, HBA 9, HBD 11, PSA 270.8, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)CNC(=O)Cc1ccc(O)cc1O
InChIKey: MSZPDQXDEPKPTE-JOCHJYFZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 564.73, ALogP -0.1, HBA 8, HBD 10, PSA 227.71, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCCCCNCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: WCAYMJJRQCAKEU-ZEQRLZLVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 635.81, ALogP -0.47, HBA 9, HBD 11, PSA 270.8, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCCCCCNCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: RNOUIDKUCKQSAJ-ZEQRLZLVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 635.81, ALogP -0.47, HBA 9, HBD 11, PSA 270.8, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCCCNCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: QUIDUYNONCGJJB-ZEQRLZLVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 635.81, ALogP -0.47, HBA 9, HBD 11, PSA 270.8, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCCNCCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: YKEFMYZTQUPHTQ-ZEQRLZLVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 635.81, ALogP -0.47, HBA 9, HBD 11, PSA 270.8, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCNCCCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: QRAQEDVFYQNBFW-ZEQRLZLVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 635.81, ALogP -0.47, HBA 9, HBD 11, PSA 270.8, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2ccccc12
InChIKey: WZJYDGQNPKYKCI-RSXGOPAZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed as glutamate and glycine-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 628.82, ALogP 0.21, HBA 7, HBD 10, PSA 246.13, QED 0.04
Compound (SMILES): O=C1c2ccccc2N[C@H]2[C@H](O)c3ccccc3N12
InChIKey: JQCPIZLOHIHHFG-ZIAGYGMSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293 cells assessed as kynurenine release after 5 hrs by spectrophotometry
Measurement: IC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 252.27, ALogP 2.13, HBA 3, HBD 2, PSA 52.57, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1
InChIKey: OLBJIULZJKWFBM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay in presence of 0.05% BSA
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 323.35, ALogP 2.12, HBA 5, HBD 1, PSA 73.22, QED 0.8
Compound (SMILES): Cn1nc(CC(=O)NN)c2ccccc2c1=O
InChIKey: CLQZAHMWXIRVRW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 232.24, ALogP -0.53, HBA 5, HBD 2, PSA 90.01, QED 0.41
Compound (SMILES): Cn1nc(CC(=O)NC(C)(C)C)c2ccccc2c1=O
InChIKey: OHYIFJGFSGKZJE-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 273.34, ALogP 1.39, HBA 4, HBD 1, PSA 63.99, QED 0.9
Compound (SMILES): COc1cccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)c1
InChIKey: LCINGDDIEJHAMA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 323.35, ALogP 2.12, HBA 5, HBD 1, PSA 73.22, QED 0.8
Compound (SMILES): CCOc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1
InChIKey: VUXXXNBZNGMYAK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 337.38, ALogP 2.51, HBA 5, HBD 1, PSA 73.22, QED 0.78
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2c1=O
InChIKey: FVDAPOAJZBISNJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 377.32, ALogP 3.01, HBA 5, HBD 1, PSA 73.22, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1
InChIKey: FDSDNRZABDOYCL-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 307.35, ALogP 2.42, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): CC(C)c1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1
InChIKey: QYMXYLFATYAYJA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 335.41, ALogP 3.24, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: HRXZKNPWPDMECN-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay in presence of 0.05% BSA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 327.77, ALogP 2.77, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(F)cc2)c2ccccc2c1=O
InChIKey: LGFTWXRMRGTSPB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 311.32, ALogP 2.25, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(C#N)cc2)c2ccccc2c1=O
InChIKey: LMZNGBHZTQHRNO-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay in presence of 0.05% BSA
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 318.34, ALogP 1.99, HBA 5, HBD 1, PSA 87.78, QED 0.8
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccccc2c1=O
InChIKey: GCYCFRFSWLUOOU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 361.32, ALogP 3.13, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)c2ccccc2c1=O
InChIKey: NUFZNQUHQZVRRS-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.42, ALogP 1.52, HBA 6, HBD 1, PSA 98.13, QED 0.75
Compound (SMILES): Cn1nc(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2c1=O
InChIKey: OVKRPPZPGHAZFR-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 361.32, ALogP 3.13, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): Cn1nc(CC(=O)Nc2cccc(Cl)c2)c2ccccc2c1=O
InChIKey: GKJQDCXRYVIUGL-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 327.77, ALogP 2.77, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc2c1=O
InChIKey: QSFPWDNPWVATOZ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay in presence of 0.05% BSA
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 362.22, ALogP 3.42, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(Br)c(Cl)c2)c2ccccc2c1=O
InChIKey: FYSHMWJFFJWVKP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay in presence of 0.05% BSA
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 406.67, ALogP 3.53, HBA 4, HBD 1, PSA 63.99, QED 0.72
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(Br)c(C(F)(F)F)c2)c2ccccc2c1=O
InChIKey: VDHPLAPBEJSIOF-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay in presence of 0.05% BSA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 440.22, ALogP 3.9, HBA 4, HBD 1, PSA 63.99, QED 0.67
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: BNNASEDGPWHTHE-KROHSLPISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone human glucocorticoid receptor alpha expressed in 293 MSR cells after 60 mins by scintillation counting
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 1122.49
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]23C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: MDBCVQICXHJJOT-OLWHXJRFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone human glucocorticoid receptor alpha expressed in 293 MSR cells after 60 mins by scintillation counting
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 1106.49