lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)NC2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1CCCN1CCOCC1
InChIKey: ISAHSOBBNOUBGF-KYPFDINASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 398.59, ALogP 4.2, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CCSc1nnc(-c2ccncc2)o1
InChIKey: PGYGBBSAPUEERV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 207.26, ALogP 2.24, HBA 5, HBD 0, PSA 51.81, QED 0.72
Compound (SMILES): Nn1c(S)nnc1-c1ccncc1
InChIKey: LHSIJUVRXSETDR-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using p-nitrophenyl phosphate as substrate preincubated for 10 mins before substrate addition after 30 mins
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 193.24, ALogP 0.34, HBA 6, HBD 2, PSA 69.62, QED 0.51
Compound (SMILES): CC(C(=O)Nc1ccc2c(c1)C(N1CCOCC1)CCC2)(C(F)(F)F)C(F)(F)F
InChIKey: ILACWWPQONYUHT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 424.38, ALogP 4.47, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): c1ccc(Cn2cc3c(n2)CCNCC3)cc1
InChIKey: TVPVLONBSRPTBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.31, ALogP 1.62, HBA 3, HBD 1, PSA 29.85, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)cc1CN1CCOCC1
InChIKey: GZEWXBGMEDJEHN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 398.35, ALogP 3.9, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)C2CCCCC2C)cc1CN1CCOCC1
InChIKey: DJDCZALMEJMMLS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 330.47, ALogP 3.59, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): N#Cc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCCOc5ccccc5)cc4Cl)CC3)CC2)cc1
InChIKey: GKLLWSLEDQZNPB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 receptor expressed in Ba/F3 cells assessed as hIP10-induced chemotaxis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 559.11, ALogP 4.2, HBA 7, HBD 1, PSA 84.73, QED 0.39
Compound (SMILES): Cc1nc2c3c(nc(Cc4ccccc4)n2n1)CCNCC3
InChIKey: QGJVXXSJZAPJME-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibition of beta2 adrenergic receptor
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 293.37, ALogP 1.71, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NC2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: KCRUDDASSAEKRZ-BVWPGQGPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 420.58, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): C[C@@H]1CNCCN1c1ccc(=O)n(CCOc2ccccc2C(F)(F)F)n1
InChIKey: RUBIIBKQQMGNHO-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in Swiss mouse 3T3 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 > 2610 nM (pChEMBL 5.583000183105469)
Descriptors: MW 382.39, ALogP 2.14, HBA 6, HBD 1, PSA 59.39, QED 0.86
Compound (SMILES): Cc1c(-c2cn(C(C)C)cn2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: NKBQZUQMWOWSFW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor transfected in CHO-K1cells by GTPgamma[35S] binding assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 411.34, ALogP 6.6, HBA 4, HBD 0, PSA 35.64, QED 0.38
Compound (SMILES): CC1(CC(=O)NCc2cccc(C(F)(F)F)c2)CC2(CCCCC2)OO1
InChIKey: NFWQSVLWPXHOHS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 371.4, ALogP 4.53, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(CCNC(=O)CC2(C)CC3(CCCCC3)OO2)c1
InChIKey: UNGALHHMDYBABX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 432.56, ALogP 4.9, HBA 5, HBD 2, PSA 85.89, QED 0.62
Compound (SMILES): C[C@@H]1CNCCN1c1cc(=O)n(C)c(COc2ccccc2C(F)(F)F)n1
InChIKey: XIFVRPRCVBESLU-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 382.39, ALogP 2.18, HBA 6, HBD 1, PSA 59.39, QED 0.88
Compound (SMILES): CC1(CC(=O)NCc2ccc(OC(F)F)cc2)CC2(CCCCC2)OO1
InChIKey: UBCWZOKKGDETJW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 369.41, ALogP 4.11, HBA 4, HBD 1, PSA 56.79, QED 0.77
Compound (SMILES): CC1(CC(=O)NCc2ccccc2OC(F)(F)F)CC2(CCCCC2)OO1
InChIKey: QDHOZPCLAACLAH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 387.4, ALogP 4.41, HBA 4, HBD 1, PSA 56.79, QED 0.76
Compound (SMILES): CC1(CC(=O)NCc2ccc(C(=O)O)cc2)CC2(CCCCC2)OO1
InChIKey: PVSATFACFVIGLJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 347.41, ALogP 3.2, HBA 4, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): CC1(CC(=O)NCc2ccc(OC(F)(F)F)cc2)CC2(CCCCC2)OO1
InChIKey: QIMHTADQASRTKL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 387.4, ALogP 4.41, HBA 4, HBD 1, PSA 56.79, QED 0.76
Compound (SMILES): CC1(CC(=O)NCc2ccccc2Sc2ccccc2CO)CC2(CCCCC2)OO1
InChIKey: XHQRQWJOOLSDNW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 441.59, ALogP 5.15, HBA 5, HBD 2, PSA 67.79, QED 0.58
Compound (SMILES): CC1(CC(=O)NCc2ccc3c(c2)OCC3)CC2(CCCCC2)OO1
InChIKey: ZFHIOYANRKWHPJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 345.44, ALogP 3.44, HBA 4, HBD 1, PSA 56.79, QED 0.85
Compound (SMILES): CC1(CC(=O)NCc2cccc(Cl)c2)CC2(CCCCC2)OO1
InChIKey: CVYPJFLZLTYYGL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 337.85, ALogP 4.16, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): COC(=O)c1ccc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)cc1
InChIKey: LBMSLUDBQYSBBQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 361.44, ALogP 3.29, HBA 5, HBD 1, PSA 73.86, QED 0.64
Compound (SMILES): FC(F)(F)c1ccc(Nc2noc3c(C(F)(F)F)cccc23)cc1
InChIKey: RPRBCFLRKRZGKQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as DHET production in presence of 10% human serum
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 346.23, ALogP 5.61, HBA 3, HBD 1, PSA 38.06, QED 0.61
Compound (SMILES): CC1(CC(=O)NCc2ccc3c(c2)OCCO3)CC2(CCCCC2)OO1
InChIKey: LZGLHOVCHAQTAY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 361.44, ALogP 3.28, HBA 5, HBD 1, PSA 66.02, QED 0.83
Compound (SMILES): CC1(CC(=O)NCc2cccc(Br)c2)CC2(CCCCC2)OO1
InChIKey: GCBIADPPDPBDLJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 382.3, ALogP 4.27, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): CC1(CC(=O)NCc2ccccc2N)CC2(CCCCC2)OO1
InChIKey: YPYOVOMTRUTQLX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 318.42, ALogP 3.09, HBA 4, HBD 2, PSA 73.58, QED 0.66
Compound (SMILES): CN(C)c1ccc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)cc1
InChIKey: BJXGGWYWXKQKIC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 346.47, ALogP 3.57, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): CC1(CC(=O)NCc2ccc3c(c2)OCC=CO3)CC2(CCCCC2)OO1
InChIKey: SSCCINNDXPYQQI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 373.45, ALogP 3.79, HBA 5, HBD 1, PSA 66.02, QED 0.81
Compound (SMILES): CC1(CC(=O)NCc2ccccn2)CC2(CCCCC2)OO1
InChIKey: QWQVLGPEHGKMST-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 304.39, ALogP 2.9, HBA 4, HBD 1, PSA 60.45, QED 0.87
Compound (SMILES): CC1(CC(=O)NCc2ccncc2)CC2(CCCCC2)OO1
InChIKey: IKKXEAGTIWLWTR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 304.39, ALogP 2.9, HBA 4, HBD 1, PSA 60.45, QED 0.87
Compound (SMILES): CC1(CC(=O)NCc2ccc(C(C)(C)C)cc2)CC2(CCCCC2)OO1
InChIKey: HMUIATLYRCNFSD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 359.51, ALogP 4.8, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): CC1(CC(=O)NCc2ccc([N+](=O)[O-])cc2)CC2(CCCCC2)OO1
InChIKey: SUYWBFYEHQMEKH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 348.4, ALogP 3.41, HBA 5, HBD 1, PSA 90.7, QED 0.5
Compound (SMILES): CSc1ccc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)cc1
InChIKey: XYJYINJWXKGOJA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.5, ALogP 4.23, HBA 4, HBD 1, PSA 47.56, QED 0.64
Compound (SMILES): CC1(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC2(CCCCC2)OO1
InChIKey: RQERHAIDHUSWSQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 382.48, ALogP 2.15, HBA 5, HBD 2, PSA 107.72, QED 0.76
Compound (SMILES): COc1cccc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)c1
InChIKey: ONWYPTYCJIAWIY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 333.43, ALogP 3.52, HBA 4, HBD 1, PSA 56.79, QED 0.84
Compound (SMILES): CC1(CC(=O)NCc2ccc(Br)cc2F)CC2(CCCCC2)OO1
InChIKey: KJBIXUOGFIZTTB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 400.29, ALogP 4.41, HBA 3, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): CCOc1ccccc1CNC(=O)CC1(C)CC2(CCCCC2)OO1
InChIKey: YYQFCQMYJKFEBT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 347.46, ALogP 3.91, HBA 4, HBD 1, PSA 56.79, QED 0.79
Compound (SMILES): Cc1c(-c2ccc3c(c2)CN(C(C)C)C3=O)nnn1-c1ccc(F)cc1F
InChIKey: KKZVYGIANGOHBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Antagonist activity at human mGluR8 receptor expressed in CHO cell membranes assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.39, ALogP 3.89, HBA 4, HBD 0, PSA 51.02, QED 0.7
Compound (SMILES): COc1cc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)cc(OC)c1
InChIKey: IBCNGCWXJWSCOQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 363.45, ALogP 3.52, HBA 5, HBD 1, PSA 66.02, QED 0.78
Compound (SMILES): COc1cc(CNC(=O)CC2(C)CC3(CCCCC3)OO2)cc(OC)c1OC
InChIKey: OBMNRUUTVNRXAU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 393.48, ALogP 3.53, HBA 6, HBD 1, PSA 75.25, QED 0.71
Compound (SMILES): CC1(CC(=O)NCc2ccccc2N2CCCCC2)CC2(CCCCC2)OO1
InChIKey: ANYUTTCGGOBCGY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 386.54, ALogP 4.5, HBA 4, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): CC1(CC(=O)NCc2ccc(N3CCOCC3)cc2)CC2(CCCCC2)OO1
InChIKey: SEXWHEGZWUEBDD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 388.51, ALogP 3.34, HBA 5, HBD 1, PSA 60.03, QED 0.78
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cnccc12
InChIKey: SXYMVJZFEUONDV-CQSZACIVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 376.42, ALogP 2.12, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): Cc1cc(N(C)C)nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(Cl)cc3)CC2)n1
InChIKey: JCSAJCBJJWFNIO-CALCHBBNSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK-912 from human adrenergic alpha2A receptor
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 387.92, ALogP 3.66, HBA 5, HBD 2, PSA 70.15, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2CC[C@@H](Nc3ncc(C)c(N(C)C)n3)CC2)cc1
InChIKey: NDWXGJDJKXDMOV-HDICACEKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK-912 from human adrenergic alpha2A receptor
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 367.5, ALogP 3.31, HBA 5, HBD 2, PSA 70.15, QED 0.85
Compound (SMILES): Cc1cnc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)cc3)CC2)nc1N(C)C
InChIKey: BAZQBEOFVYAFHT-CALCHBBNSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK-912 from human adrenergic alpha2A receptor
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 371.46, ALogP 3.14, HBA 5, HBD 2, PSA 70.15, QED 0.84
Compound (SMILES): Cc1cnc(N[C@H]2CC[C@@H](CNC(=O)c3ccc(F)c(F)c3)CC2)nc1N(C)C
InChIKey: NFQWOMAFZMZYOX-FZNQNYSPSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK-912 from human adrenergic alpha2A receptor
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 403.48, ALogP 3.53, HBA 5, HBD 2, PSA 70.15, QED 0.77
Compound (SMILES): Cc1cnc(N[C@H]2CC[C@@H](NC(=O)c3ccc(Cl)cc3)CC2)nc1N(C)C
InChIKey: XEOSDWIUBUJPES-CALCHBBNSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK-912 from human adrenergic alpha2A receptor
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 387.92, ALogP 3.66, HBA 5, HBD 2, PSA 70.15, QED 0.82
Compound (SMILES): Cc1cnc(N[C@H]2CC[C@@H](CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)nc1N(C)C
InChIKey: OOUPDYBXVFKJRL-UJKQEGAGSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK-912 from human adrenergic alpha2A receptor
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 503.49, ALogP 5.29, HBA 5, HBD 2, PSA 70.15, QED 0.52
Compound (SMILES): Cc1cc(N(C)C)nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIKey: HZPGVFKYDDQWIZ-GASCZTMLSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK-912 from human adrenergic alpha2A receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 422.36, ALogP 4.31, HBA 5, HBD 2, PSA 70.15, QED 0.75
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2ccccc12
InChIKey: KDUIBMLGMZJDAG-OAHLLOKOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 375.43, ALogP 2.72, HBA 3, HBD 1, PSA 73.48, QED 0.57
Compound (SMILES): Cc1cc(N(C)C)nc(N[C@H]2CC[C@@H](NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1
InChIKey: YHSRTUXPXLVIAG-CALCHBBNSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK-912 from human adrenergic alpha2A receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 489.46, ALogP 5.04, HBA 5, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2CC[C@@H](Nc3ncc(C)c(N(C)C)n3)CC2)c1
InChIKey: AIMNRLCNWYRUPJ-HDICACEKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK-912 from human adrenergic alpha2A receptor
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 367.5, ALogP 3.31, HBA 5, HBD 2, PSA 70.15, QED 0.85
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cccnc12
InChIKey: VBVWWMHZQQUOKJ-CQSZACIVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 376.42, ALogP 2.12, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(OCCN3CCN(C)CC3)c2)ccc2[nH]ccc12
InChIKey: TUKOILYAIRACKC-VOTSOKGWSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta by IMAP kinase assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 492.63, ALogP 5.28, HBA 6, HBD 2, PSA 80.21, QED 0.35
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2ccncc12
InChIKey: ZWGZFELFBFJIHY-CQSZACIVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 376.42, ALogP 2.12, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3OC(OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: XEEROTCYZVZEEI-AUGMSIGLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q923I7
Assay: Inhibition of mouse SGLT2-mediated [14C]alpha-methylglucopyranoside uptake by cell based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 408.88, ALogP 2.46, HBA 6, HBD 3, PSA 88.38, QED 0.68
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3OC(OC(C)C)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: UTJMJMFVPBQKQV-VBRJGFDYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methylglucopyranoside uptake
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 436.93, ALogP 3.23, HBA 6, HBD 3, PSA 88.38, QED 0.62
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: QFBOPHGXTBOQRN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1970, 1795, 1969, 1379, 1770 ]
Measurement: Potency = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 361.43, ALogP 4.7, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4c(C)noc4C)cc23)c1
InChIKey: KBQBHEGYJAOYON-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.42, ALogP 4.82, HBA 5, HBD 1, PSA 63.84, QED 0.57
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCCO5)cc23)c1
InChIKey: XRSOWGONYCGLBZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1970, 1795, 1969, 1379, 1770 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 383.45, ALogP 4.99, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3cccnc3)c2c1
InChIKey: OCAMXWVPNXLVEM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.38, ALogP 3.91, HBA 6, HBD 1, PSA 76.73, QED 0.61
Compound (SMILES): c1cncc(CNc2ncnc3ccc(-c4ccc5c(c4)OCCO5)cc23)c1
InChIKey: JEBBAUQIOXUGTI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1970, 1795, 1969, 1379, 1770 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 370.41, ALogP 4.08, HBA 6, HBD 1, PSA 69.16, QED 0.58
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3cccc(F)c3)c2c1
InChIKey: BPBAVYLFZPTYRL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.38, ALogP 4.65, HBA 5, HBD 1, PSA 63.84, QED 0.58
Compound (SMILES): Cc1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCCO5)cc23)c1
InChIKey: CPGZGDUXBGTOQD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1970, 1795, 1969, 1379, 1770 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 389.48, ALogP 5.05, HBA 6, HBD 1, PSA 56.27, QED 0.53
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCCO5)cc23)c1
InChIKey: GFOASKPCKCZBDL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 375.45, ALogP 4.74, HBA 6, HBD 1, PSA 56.27, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: LNSNZJAJEBFPSO-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.31, ALogP 3.3, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1
InChIKey: ACIBITXFBJEMDM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1970, 1795, 1969, 1379, 1770 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 347.44, ALogP 4.98, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: KUOAPNBMHMTFAQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.42, ALogP 4.95, HBA 5, HBD 1, PSA 56.27, QED 0.55
Compound (SMILES): Cc1csc(CNc2ncnc3ccc(-c4c(C)noc4C)cc23)c1
InChIKey: OAZQUTMJTTUDBQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 350.45, ALogP 4.88, HBA 6, HBD 1, PSA 63.84, QED 0.57
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3cccs3)c2c1
InChIKey: SFOUDLQYBQLSRX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 336.42, ALogP 4.58, HBA 6, HBD 1, PSA 63.84, QED 0.59
Compound (SMILES): c1cncc(CNc2ncnc3ccc(-c4ccco4)cc23)c1
InChIKey: ADLMPZBCDZREAA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): c1cncc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: OHKRWWVFAFGXJS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 356.39, ALogP 4.03, HBA 6, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cccc(C)c4)c3c2)c1
InChIKey: OFJDAOPECRJVTF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 355.44, ALogP 5.23, HBA 4, HBD 1, PSA 47.04, QED 0.53
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)NCc1cccnc1
InChIKey: UFYXZFVZKXUDLY-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 293.33, ALogP 2.37, HBA 3, HBD 2, PSA 74.85, QED 0.57
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cc(C)cs4)c3c2)c1
InChIKey: IGSDWZIZPDDIGH-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 361.47, ALogP 5.29, HBA 5, HBD 1, PSA 47.04, QED 0.52
Compound (SMILES): Fc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: UOCWBNXQBNGWEH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 373.39, ALogP 4.78, HBA 5, HBD 1, PSA 56.27, QED 0.56
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cccnc4)c3c2)c1
InChIKey: LFOQBXJAFVJUTK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 342.4, ALogP 4.31, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): c1nc(NCc2ccoc2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1
InChIKey: KRPDWHZTPZNLAZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of Clk3 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 345.36, ALogP 4.23, HBA 6, HBD 1, PSA 69.41, QED 0.6
Compound (SMILES): Cc1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: ILSGPCUGHZGSDN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1970, 1795, 1969, 1379, 1770 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 375.45, ALogP 5.01, HBA 6, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): c1coc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1
InChIKey: DQBNMNSFJFXDRV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1970, 1795, 1969, 1379, 1770 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.38, ALogP 4.56, HBA 5, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cccc(F)c4)c3c2)c1
InChIKey: HDDUVXDUKPLWRV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1970, 1795, 1969, 1379, 1770 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 359.4, ALogP 5.06, HBA 4, HBD 1, PSA 47.04, QED 0.54
Compound (SMILES): CNc1ccc(-c2nc3ccc(O)cc3s2)cn1
InChIKey: FYTAUNFPOYWHBC-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 257.32, ALogP 3.11, HBA 5, HBD 2, PSA 58.04, QED 0.74
Compound (SMILES): CN(C)c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIKey: MVMOMSLTZMMLJR-FMIVXFBMSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 20363 nM (pChEMBL 4.690000057220459)
Descriptors: MW 280.4, ALogP 4.53, HBA 3, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): O=C(Nc1nc(-c2cccc(Br)c2)cs1)Oc1ccccc1
InChIKey: TUESBQKXFVYGKJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 375.25, ALogP 5.18, HBA 4, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc3c(c2)OCO3)cc1
InChIKey: VVTXECFDYGXGOR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.5, ALogP 3.78, HBA 8, HBD 2, PSA 111.67, QED 0.43
Compound (SMILES): Cc1cc(NC(=O)c2cc(CC(C)C)on2)no1
InChIKey: ARUFARLPAYCTLL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 249.27, ALogP 2.42, HBA 5, HBD 1, PSA 81.16, QED 0.9
Compound (SMILES): CCc1ccc(C(=O)CSC2=C(C#N)C(c3ccco3)C(C(C)=O)=C(C)N2)cc1
InChIKey: QCGFIJGOECVRBW-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.51, ALogP 4.74, HBA 6, HBD 1, PSA 83.1, QED 0.67
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)o1)N1CCN(c2ccccc2)CC1
InChIKey: QBSPAEJMRDXZOA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain by quantitative high throughput screening
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 380.47, ALogP 3.18, HBA 6, HBD 0, PSA 62.47, QED 0.63
Compound (SMILES): CCn1ccnc1C(O)c1cccc(OC)c1OC
InChIKey: HJHVGCGDAJCGMZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 262.31, ALogP 2, HBA 5, HBD 1, PSA 56.51, QED 0.9
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC(CC1CC(c2ccccc2)=NO1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: REYZTLDFNDLPPL-RROWVDKYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human somatic NEP
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 736.76, ALogP 6.24, HBA 7, HBD 5, PSA 179.41, QED 0.07
Compound (SMILES): C[C@H](NC(=O)C(CC1CC(c2ccccc2)=NO1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: LIOSIPYHSGHPQG-HXIUBBBLSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human somatic ECE1
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 621.63, ALogP 4.54, HBA 7, HBD 4, PSA 163.62, QED 0.19
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC(CC1CC(c2ccc(C(F)(F)F)cc2)=NO1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: QNKOPOVZWSEPHB-KDJZUGQXSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human somatic ECE1
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 804.76, ALogP 7.26, HBA 7, HBD 5, PSA 179.41, QED 0.06
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC(CC1CC(c2ccc(-c3ccccc3)cc2)=NO1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: SICGILBDGWFFNA-FGIOIFSOSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human somatic ECE1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 812.86, ALogP 7.91, HBA 7, HBD 5, PSA 179.41, QED 0.06
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC(Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: ITMFWUAKJPURIP-NQZSKNRMSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human somatic NEP
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 734.75, ALogP 6.56, HBA 7, HBD 5, PSA 183.85, QED 0.07
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC(Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: ICSDSFFBTUMVKX-UQLRSZRFSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human somatic ECE1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 743.8, ALogP 7.57, HBA 5, HBD 5, PSA 157.82, QED 0.06
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)C[C@@H](Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: ITMFWUAKJPURIP-XLKDAERCSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human somatic ECE1
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 734.75, ALogP 6.56, HBA 7, HBD 5, PSA 183.85, QED 0.07
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)C[C@H](Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: ITMFWUAKJPURIP-NINLVYDZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 734.75, ALogP 6.56, HBA 7, HBD 5, PSA 183.85, QED 0.07
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)C[C@@H](Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIKey: YJNWDJIIFRGLRO-ZCLHRBOTSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human somatic NEP
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 695.71, ALogP 6.08, HBA 7, HBD 4, PSA 168.06, QED 0.09
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)C[C@H](Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIKey: YJNWDJIIFRGLRO-FFYHKYONSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human somatic ACE in presence of buffer
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 695.71, ALogP 6.08, HBA 7, HBD 4, PSA 168.06, QED 0.09
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)C[C@@H](Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1
InChIKey: ZPFSKFCSVXPMBD-JHOVWCEZSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human somatic NEP
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 711.71, ALogP 5.78, HBA 8, HBD 5, PSA 188.29, QED 0.08
Compound (SMILES): Cc1cc(NC(=O)Cc2cccs2)no1
InChIKey: OPYMOTLKQFPQGP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 222.27, ALogP 2.23, HBA 4, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)CSC(N)=O)cc1Cl
InChIKey: YUTNYKCJOPVWMD-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 258.73, ALogP 2.4, HBA 3, HBD 2, PSA 72.19, QED 0.87
Compound (SMILES): Cc1cc(=O)oc2cc(OCC#N)ccc12
InChIKey: CHEJMMUWVPMMQY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 215.21, ALogP 2, HBA 4, HBD 0, PSA 63.23, QED 0.72
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)C[C@H](Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1
InChIKey: ZPFSKFCSVXPMBD-PFESQZPFSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human somatic ECE1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 711.71, ALogP 5.78, HBA 8, HBD 5, PSA 188.29, QED 0.08
Compound (SMILES): NC(=O)SCC(=O)Nc1cccc(Cl)c1
InChIKey: IHUXDOWGVBEMAB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 244.7, ALogP 2.09, HBA 3, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): COc1ccc(C(=O)Nc2nncs2)c(OC)c1
InChIKey: CBBLUPCVEXDGFP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 265.29, ALogP 1.81, HBA 6, HBD 1, PSA 73.34, QED 0.91
Compound (SMILES): Cc1sc(NC(=S)NC(=O)C2CCCCC2)c(C(N)=O)c1C
InChIKey: VZWKCQAZRNUHRA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.49, ALogP 2.86, HBA 4, HBD 3, PSA 84.22, QED 0.74
Compound (SMILES): COc1ccc(/C=C2\SC(=N)NC2=O)cc1
InChIKey: VLWZKYOCVFKBBT-TWGQIWQCSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 234.28, ALogP 1.83, HBA 4, HBD 2, PSA 62.18, QED 0.77
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(Br)cc2)cc1Cn1cc(Cl)cn1
InChIKey: IDENMZZQOVIJOU-LSFURLLWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.72, ALogP 4.12, HBA 5, HBD 1, PSA 68.51, QED 0.46
Compound (SMILES): O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1)c1cccs1
InChIKey: SULMLRBYXGQSKE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain by Flexstation microplate spectrofluorimetry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 447.61, ALogP 4.69, HBA 6, HBD 1, PSA 79.37, QED 0.62
Compound (SMILES): C=CCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: DXEIVYGUSNQVQA-UTKZUKDTSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL using 2-oleoylglycerol by competitive hydrolysis assay
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 391.47, ALogP 3.78, HBA 4, HBD 0, PSA 63.68, QED 0.39
Compound (SMILES): C=CCCC(=O)O[C@H](C)[C@@H]1CN(C(=O)CCC=C)C1=O
InChIKey: URZCVJJZSUHTQX-NEPJUHHUSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL using 2-oleoylglycerol by competitive hydrolysis assay
Measurement: IC50 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 279.34, ALogP 1.84, HBA 4, HBD 0, PSA 63.68, QED 0.39
Compound (SMILES): C=CCCCC(=O)O[C@H](C)[C@@H]1CN(C(=O)CCC=C)C1=O
InChIKey: CKWXNKGISRYRSO-OLZOCXBDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL using 2-oleoylglycerol by competitive hydrolysis assay
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 293.36, ALogP 2.23, HBA 4, HBD 0, PSA 63.68, QED 0.28
Compound (SMILES): C=CCCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIKey: RGKPNOXROOKWJX-AEFFLSMTSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL using 2-oleoylglycerol by competitive hydrolysis assay
Measurement: IC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 357.45, ALogP 3.28, HBA 4, HBD 0, PSA 63.68, QED 0.28