lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2cc3nc(Cc4ccccc4)[nH]c(=O)c3n2)cc1
InChIKey: JCYWQANRSXLBBP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human cloned adenosine A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-inhibited [3H]cAMP production by scintillation counting
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 332.36, ALogP 2.71, HBA 5, HBD 1, PSA 72.8, QED 0.62
Compound (SMILES): Cl.N=C(N)N/N=C1\CCc2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc21
InChIKey: RMECWUFHGCJKPR-DOELHFPHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in HEK293F cells assessed as inhibition of 5-HT-stimulated cAMP production after 30 mins by HTRF assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 423.91, ALogP 1.98, HBA 7, HBD 4, PSA 137.73, QED 0.29
Compound (SMILES): CC1Cc2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc2/C1=N/NC(=N)N.Cl
InChIKey: SUNSKOAZJKDHEO-BFVDCFMLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in HEK293F cells assessed as inhibition of 5-HT-stimulated cAMP production after 30 mins by HTRF assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 437.94, ALogP 2.23, HBA 7, HBD 4, PSA 137.73, QED 0.28
Compound (SMILES): Cl.N=C(N)N/N=C1\CCc2cc(NS(=O)(=O)c3c(Cl)nc4sccn34)ccc21
InChIKey: QHURDLNPFQFNIA-DOELHFPHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in HEK293F cells assessed as inhibition of 5-HT-stimulated cAMP production after 30 mins by HTRF assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 423.91, ALogP 1.98, HBA 7, HBD 4, PSA 137.73, QED 0.29
Compound (SMILES): COc1ccc2nc(NC(=O)[C@H](CC3CCCC3)c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)sc2n1
InChIKey: GMGMDWSPSKXMJH-OAQYLSRUSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Activation of rat glucokinase
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 543.72, ALogP 3.94, HBA 8, HBD 1, PSA 104.73, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cn4c(n3)sc3ccccc34)cc2)no1
InChIKey: OEUMLQMTMOCCGW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding affinity to KIT
Measurement: Kd = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 474.55, ALogP 5.73, HBA 7, HBD 3, PSA 113.56, QED 0.31
Compound (SMILES): Cc1ccc(-n2cc3nc(C)[nH]c(=O)c3n2)cc1
InChIKey: OAGNBKWJJYOKMX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human cloned adenosine A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-inhibited [3H]cAMP production by scintillation counting
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 240.27, ALogP 1.73, HBA 4, HBD 1, PSA 63.57, QED 0.7
Compound (SMILES): CN1CCC(C2=CCc3ccc(NS(=O)(=O)c4c(Cl)nc5sccn45)cc32)C1
InChIKey: WWOYOTWDYWUFHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in HEK293F cells assessed as inhibition of 5-HT-stimulated cAMP production after 30 mins by HTRF assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 434.97, ALogP 3.74, HBA 6, HBD 1, PSA 66.71, QED 0.68
Compound (SMILES): Cc1cccc(-n2cc3nc(C)[nH]c(=O)c3n2)c1
InChIKey: AHVDFDGMOOCNRJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human cloned adenosine A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-inhibited [3H]cAMP production by scintillation counting
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 240.27, ALogP 1.73, HBA 4, HBD 1, PSA 63.57, QED 0.7
Compound (SMILES): CC1(C)C/C(=N\NC(=N)N)c2cc(NS(=O)(=O)c3c(Cl)nc4sccn34)ccc21.Cl
InChIKey: UWUHWESFQAUGMF-RSRKELGKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in HEK293F cells assessed as inhibition of 5-HT-stimulated cAMP production after 30 mins by HTRF assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 451.97, ALogP 2.72, HBA 7, HBD 4, PSA 137.73, QED 0.27
Compound (SMILES): CN(c1ccc2c(c1)/C(=N/NC(=N)N)CC2)S(=O)(=O)c1c(Cl)nc2sccn12.Cl
InChIKey: DOGRJCWJIDMQQB-BFVDCFMLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in HEK293F cells assessed as inhibition of 5-HT-stimulated cAMP production after 30 mins by HTRF assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 437.94, ALogP 2.01, HBA 7, HBD 3, PSA 128.94, QED 0.33
Compound (SMILES): Cc1ccccc1-c1ccc(/C=N/NC(=N)N)o1
InChIKey: COOWUUOZBOYBLG-LZYBPNLTSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at human NPFF1 receptor expressed in cells assessed as beta-galactosidase levels after 5 days
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 242.28, ALogP 2.07, HBA 3, HBD 3, PSA 87.4, QED 0.44
Compound (SMILES): CC(C)c1ccccc1-c1ccc(/C=N/NC(=N)N)o1
InChIKey: BEBUIPLXSYFAAX-GIJQJNRQSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at human NPFF1 receptor expressed in cells assessed as beta-galactosidase levels after 5 days
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 270.34, ALogP 2.89, HBA 3, HBD 3, PSA 87.4, QED 0.45
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c(C(F)(F)F)oc2cc(O)ccc12
InChIKey: ANVUHQNOKVPVAA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in yeast assessed as alpha-galactosidase activity
Measurement: EC50 = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 324.23, ALogP 4.32, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): NC(=O)[C@H](CO)Nc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: QOPOGAULTUZVEO-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.81, ALogP 2.28, HBA 6, HBD 3, PSA 114.79, QED 0.53
Compound (SMILES): CCCCNC(=O)Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: NTNYXHSVWAFNNB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.87, ALogP 4.48, HBA 4, HBD 1, PSA 68.54, QED 0.45
Compound (SMILES): O=c1cc(CNCc2ccccc2)c2ccc(OCc3cccc(Cl)c3)cc2o1
InChIKey: GQELICDQBZZTOT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.88, ALogP 5.32, HBA 4, HBD 1, PSA 51.47, QED 0.42
Compound (SMILES): CN(C)Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: KQWMJCCXROGSBD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 309.37, ALogP 3.43, HBA 4, HBD 0, PSA 42.68, QED 0.68
Compound (SMILES): CN(C)Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: ODVRBPMLOHMDEU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 343.81, ALogP 4.09, HBA 4, HBD 0, PSA 42.68, QED 0.65
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc2c1sc1ccccc12
InChIKey: NGSARUJAKPRRDR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 308.34, ALogP 3.28, HBA 5, HBD 2, PSA 83.83, QED 0.77
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2C(N)=O)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: GXTDUMFWGMMKCR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 5036 nM (pChEMBL 5.300000190734863)
Descriptors: MW 484.64, ALogP 5.07, HBA 4, HBD 1, PSA 69.88, QED 0.46
Compound (SMILES): N=C(N)N/N=C/c1ccc(-c2ccccc2C(F)(F)F)o1
InChIKey: AXOCIGYZRMDORC-FBCYGCLPSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at human NPFF1 receptor expressed in cells assessed as beta-galactosidase levels after 5 days
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 296.25, ALogP 2.78, HBA 3, HBD 3, PSA 87.4, QED 0.46
Compound (SMILES): N=C(N)N/N=C/c1ccc(-c2ccccc2C(F)(F)F)s1
InChIKey: MLOCCWNJKSVVTQ-FBCYGCLPSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at human NPFF1 receptor expressed in cells assessed as beta-galactosidase levels after 5 days
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 312.32, ALogP 3.25, HBA 3, HBD 3, PSA 74.26, QED 0.46
Compound (SMILES): Cn1c(/C=N/NC(=N)N)ccc1-c1ccccc1C(F)(F)F
InChIKey: HKEJLKAGICIRCY-DNTJNYDQSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at human NPFF1 receptor expressed in cells assessed as beta-galactosidase levels after 5 days
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 309.3, ALogP 2.53, HBA 3, HBD 3, PSA 79.19, QED 0.46
Compound (SMILES): C[C@H](NCc1cc(=O)oc2cc(OCc3ccccc3)ccc12)C(N)=O
InChIKey: UNDHQFQFCPVSTB-ZDUSSCGKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 352.39, ALogP 2.34, HBA 5, HBD 2, PSA 94.56, QED 0.64
Compound (SMILES): NC(=O)[C@@H]1CCCN1Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: DXJFDXSNQHSZNE-IBGZPJMESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 378.43, ALogP 2.82, HBA 5, HBD 1, PSA 85.77, QED 0.67
Compound (SMILES): O=C(Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12)NCc1ccccc1
InChIKey: RCUXXKKYRUQYRR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.89, ALogP 4.88, HBA 4, HBD 1, PSA 68.54, QED 0.42
Compound (SMILES): CN(C)C(=O)Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: ROAIVCUOJBAAAE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 337.38, ALogP 3, HBA 4, HBD 0, PSA 59.75, QED 0.67
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCO[C@H]2COC1=NS(=O)(=O)c2ccccc21
InChIKey: MDYIGSPVMWSFEZ-JTQLQIEISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTPN1
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 466.45, ALogP 1.25, HBA 8, HBD 3, PSA 168.66, QED 0.56
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(C(=O)OC)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KFKUBCFGBPRMGS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 7104 nM (pChEMBL 5.150000095367432)
Descriptors: MW 499.66, ALogP 5.76, HBA 5, HBD 0, PSA 53.09, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KBFNUKJAFUQQIV-RSZDUZASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cells
Measurement: Ki = 84.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1451.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QIGHGVUANWJYTQ-BGNWEKIWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cells
Measurement: Ki = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1465.82
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IQXCSYDWAVSEGS-LDLDISLLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cells
Measurement: Ki = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1409.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KBFNUKJAFUQQIV-NRCLYKANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cells
Measurement: Ki = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1451.79
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SJMANCOTQXHTCN-KMHMISEDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cells
Measurement: Ki = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1423.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QIGHGVUANWJYTQ-RRJDIAIRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cells
Measurement: Ki = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1465.82
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IQXCSYDWAVSEGS-FACHEWBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cells
Measurement: Ki = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1409.71
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCc2ccccc2)CC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: GGWOHSUCAITXKE-YINMJOQFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cells
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1322.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CNC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JBGJWBFTTFREQQ-BRAJORNXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1381.65
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc(-c3cn(Cc4ccc(-c5ccc(Cn6cc(-c7cccc(C(=O)NCCCCN8CCN(c9ccccc9OC)CC8)c7)nn6)cc5)cc4)nn3)c2)CC1
InChIKey: DQCAQRKXBHDRGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2long receptor expressed in CHO cells
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1047.32
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3cn(Cc4ccc(-c5ccc(Cn6cc(-c7ccc(C(=O)NCCCCN8CCN(c9ccccc9OC)CC8)cc7)nn6)cc5)cc4)nn3)cc2)CC1
InChIKey: KEOJOHYWCQCCER-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2long receptor expressed in CHO cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1047.32
Compound (SMILES): CN(C)Cc1cc(=O)oc2cc(OCc3cccc(F)c3)ccc12
InChIKey: ONFSOQGBCJODIS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.36, ALogP 3.57, HBA 4, HBD 0, PSA 42.68, QED 0.67
Compound (SMILES): NC(=O)[C@@H]1CCCN1Cc1cc(=O)oc2cc(OCc3cccc(F)c3)ccc12
InChIKey: SRLMYQWBLKPDRC-IBGZPJMESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.42, ALogP 2.96, HBA 5, HBD 1, PSA 85.77, QED 0.65
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(C(N)=O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: YCKPFIZUVGRVLD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 484.64, ALogP 5.07, HBA 4, HBD 1, PSA 69.88, QED 0.46
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(C(=O)NC)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: BZWWVIRBGPPRQF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 4711 nM (pChEMBL 5.329999923706055)
Descriptors: MW 498.67, ALogP 5.33, HBA 4, HBD 1, PSA 55.89, QED 0.43
Compound (SMILES): COc1cccc(-c2coc3cc(O)ccc3c2=O)c1
InChIKey: SVIVXHGAPCFWCS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha assessed as luciferase activity by transactivation assay
Measurement: EC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): NNC(=O)Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: PJSYGKQEHALGAK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 324.34, ALogP 1.9, HBA 5, HBD 2, PSA 94.56, QED 0.32
Compound (SMILES): NNC(=O)Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: ZRUPQGROZUIXAB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.78, ALogP 2.56, HBA 5, HBD 2, PSA 94.56, QED 0.32
Compound (SMILES): COc1ccccc1-c1coc2cc(O)ccc2c1=O
InChIKey: AHLHZSCENKUUSF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): NCCNC(=O)Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: IRLYTHFEAAIEGX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.84, ALogP 2.64, HBA 5, HBD 2, PSA 94.56, QED 0.61
Compound (SMILES): NC(=O)Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: XAUATGLGKLEUAX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.32, ALogP 2.4, HBA 4, HBD 1, PSA 82.53, QED 0.73
Compound (SMILES): CN(C)C(=O)Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: OUHPLYFBOFCGTB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.82, ALogP 3.66, HBA 4, HBD 0, PSA 59.75, QED 0.64
Compound (SMILES): CN(Cc1ccccc1)Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: VGECHHJNXOGESZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.91, ALogP 5.66, HBA 4, HBD 0, PSA 42.68, QED 0.36
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(N)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KVPYTQSFSGJMNO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 2879 nM (pChEMBL 5.539999961853027)
Descriptors: MW 456.63, ALogP 5.55, HBA 4, HBD 1, PSA 52.81, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccc(C(N)=O)cc2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: QQYYWTHLPOCWAB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 484.64, ALogP 5.07, HBA 4, HBD 1, PSA 69.88, QED 0.46
Compound (SMILES): N=C(N)N/N=C/c1ccc(Cl)c(Cl)c1
InChIKey: QITKCQWRUKVTKJ-YIXHJXPBSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 231.09, ALogP 1.81, HBA 2, HBD 3, PSA 74.26, QED 0.41
Compound (SMILES): N=C(N)N/N=C/c1ccc(Br)c(Br)c1
InChIKey: VMYFCUKMGMFQNH-YIXHJXPBSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at human NPFF2 receptor expressed in COS1 cells assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation counting
Measurement: EC50 = 2195 nM (pChEMBL 5.659999847412109)
Descriptors: MW 319.99, ALogP 2.03, HBA 2, HBD 3, PSA 74.26, QED 0.44
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(O)cc2O)c1
InChIKey: AACDPQIFRBEZFP-VMPITWQZSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1OC
InChIKey: ZMMIEHPFMMRMMN-XVNBXDOJSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 300.31, ALogP 3.01, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCNC(=O)CCCCC2CCSS2)=CC1=O)Cc1ccccc1OC
InChIKey: DMQUTDCZMKIKEE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE by Ellman's method
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 673, ALogP 6.57, HBA 9, HBD 3, PSA 99.77, QED 0.06
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCNC(=O)CCCCC2CCSS2)=CC1=O)Cc1ccccc1OC
InChIKey: WUQZNYSVERYXKI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE by Ellman's method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 630.92, ALogP 5.4, HBA 9, HBD 3, PSA 99.77, QED 0.09
Compound (SMILES): CCN(CCCNC1=CC(=O)C(NCCCCCCNC(=O)CCCCC2CCSS2)=CC1=O)Cc1ccccc1OC
InChIKey: BLZFNCXLVXSHTJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE by Ellman's method
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 630.92, ALogP 5.4, HBA 9, HBD 3, PSA 99.77, QED 0.09
Compound (SMILES): N=C(N)N/N=C/c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: SYKKEBRXRXCNEC-AYSLTRBKSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at human NPFF1 receptor expressed in cells assessed as beta-galactosidase levels after 5 days
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 264.64, ALogP 2.18, HBA 2, HBD 3, PSA 74.26, QED 0.44
Compound (SMILES): CCCCN(C)C(=O)Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: JQJZBTMMOWWNFL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.9, ALogP 4.83, HBA 4, HBD 0, PSA 59.75, QED 0.5
Compound (SMILES): NC(=O)Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: QSHXQGAJRMZAEC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 343.77, ALogP 3.05, HBA 4, HBD 1, PSA 82.53, QED 0.72
Compound (SMILES): NC(=O)Cc1cc(=O)oc2cc(OCc3cccc(F)c3)ccc12
InChIKey: FQBGLDUQGLULLC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 327.31, ALogP 2.54, HBA 4, HBD 1, PSA 82.53, QED 0.73
Compound (SMILES): CC(C(N)=O)c1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: HPAQWUDVEQKAIE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.35, ALogP 2.96, HBA 4, HBD 1, PSA 82.53, QED 0.73
Compound (SMILES): CC(C(N)=O)c1cc(=O)oc2cc(OCc3cccc(F)c3)ccc12
InChIKey: HTGIWQCIJZXTPR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 341.34, ALogP 3.1, HBA 4, HBD 1, PSA 82.53, QED 0.72
Compound (SMILES): NCc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: XCWHFSADYQMGEA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 281.31, ALogP 2.83, HBA 4, HBD 1, PSA 65.46, QED 0.75
Compound (SMILES): NCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: CZGCSAUHHSTCBV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 315.76, ALogP 3.48, HBA 4, HBD 1, PSA 65.46, QED 0.75
Compound (SMILES): Cl.NCCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: LHJLJEHTGOAEPF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 329.78, ALogP 3.53, HBA 4, HBD 1, PSA 65.46, QED 0.73
Compound (SMILES): O=c1c(-c2ccc(F)cc2)coc2cc(O)ccc12
InChIKey: QSPKURPSCTYUBO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.23, ALogP 3.3, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): C[C@H](Nc1cc(=O)oc2cc(OCc3ccccc3)ccc12)C(N)=O
InChIKey: OIFORSBJXPMZAX-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 338.36, ALogP 2.66, HBA 5, HBD 2, PSA 94.56, QED 0.67
Compound (SMILES): NC(=O)Cc1cc(=O)oc2cc(OCc3cccc(O)c3)ccc12
InChIKey: DPWLNJLKZUDWPZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 325.32, ALogP 2.11, HBA 5, HBD 2, PSA 102.76, QED 0.7
Compound (SMILES): CNCc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: ULGCVCJWEFBDKS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 295.34, ALogP 3.09, HBA 4, HBD 1, PSA 51.47, QED 0.73
Compound (SMILES): CNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12.CS(=O)(=O)O
InChIKey: ZNILTQJFNAYPDD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 329.78, ALogP 3.74, HBA 4, HBD 1, PSA 51.47, QED 0.72
Compound (SMILES): COc1cc(OC)cc(-c2coc3cc(O)ccc3c2=O)c1
InChIKey: WSSNVJXVWRIBQI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma assessed as luciferase activity by transactivation assay
Measurement: EC50 = 18860 nM (pChEMBL 4.71999979019165)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): COc1ccc2c(=O)c(-c3ccc4c(c3)OCO4)coc2c1
InChIKey: PCCZMNIBWCKFBC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 296.28, ALogP 3.2, HBA 5, HBD 0, PSA 57.9, QED 0.73
Compound (SMILES): CNCc1cc(=O)oc2cc(OCc3cccc(F)c3)ccc12.CS(=O)(=O)O
InChIKey: WPAGBOLSRCOQAY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 313.33, ALogP 3.23, HBA 4, HBD 1, PSA 51.47, QED 0.73
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(NC(=O)OC)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: UEUNIDSAYSDNGK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 514.67, ALogP 6.15, HBA 5, HBD 1, PSA 65.12, QED 0.37
Compound (SMILES): N=C(N)N/N=C(\c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: VFGBIVIJQQKAFH-CPNJWEJPSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at human NPFF1 receptor expressed in cells assessed as beta-galactosidase levels after 5 days
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 307.18, ALogP 3.23, HBA 2, HBD 3, PSA 74.26, QED 0.46
Compound (SMILES): NC(=O)Cc1cc(=O)oc2cc(OCc3cccnc3)ccc12
InChIKey: AIUTXEVMOYTOEJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 310.31, ALogP 1.79, HBA 5, HBD 1, PSA 95.42, QED 0.72
Compound (SMILES): NC(=O)Cc1cc(=O)oc2cc(OCc3ccncc3)ccc12
InChIKey: QQXSDAGYIQYIPU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 310.31, ALogP 1.79, HBA 5, HBD 1, PSA 95.42, QED 0.72
Compound (SMILES): CNCCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: OOLOFDOIHIHOPL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 343.81, ALogP 3.79, HBA 4, HBD 1, PSA 51.47, QED 0.69
Compound (SMILES): O=C(O)C(=O)Nc1cc2ccccc2cc1C(O)O
InChIKey: SZHNOCGHSINJTD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of PTPRB
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.23, ALogP 0.85, HBA 4, HBD 4, PSA 106.86, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(NS(C)(=O)=O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: ZBPAXTBKDMNFAU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 534.73, ALogP 5.34, HBA 5, HBD 1, PSA 72.96, QED 0.38
Compound (SMILES): CNC(=O)Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: KHLYWWLUEXYFFI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 323.35, ALogP 2.66, HBA 4, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): CNCc1cc(=O)oc2cc(OCc3ccc4c(c3)OCO4)ccc12
InChIKey: TZNGVVBPDDSCPM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 339.35, ALogP 2.82, HBA 6, HBD 1, PSA 69.93, QED 0.72
Compound (SMILES): CN(C)CCc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: JTKISZOLXCFEFM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 323.39, ALogP 3.48, HBA 4, HBD 0, PSA 42.68, QED 0.65
Compound (SMILES): NC(=O)[C@@H]1CCCN1c1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: IFNCLVZGLHQBDT-KRWDZBQOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 99800 nM (pChEMBL 4)
Descriptors: MW 364.4, ALogP 2.83, HBA 5, HBD 1, PSA 85.77, QED 0.7
Compound (SMILES): CNC(=O)Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: SQDHAAAUCSVUIM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 357.79, ALogP 3.31, HBA 4, HBD 1, PSA 68.54, QED 0.71
Compound (SMILES): CCNCc1cc(=O)oc2cc(OCc3cccc(F)c3)ccc12.CS(=O)(=O)O
InChIKey: UZTXBVFHHZUGOB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.36, ALogP 3.62, HBA 4, HBD 1, PSA 51.47, QED 0.7
Compound (SMILES): CC(C)NCc1cc(=O)oc2cc(OCc3cccc(F)c3)ccc12.CS(=O)(=O)O
InChIKey: SDHGGDOTYINHTB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 341.38, ALogP 4.01, HBA 4, HBD 1, PSA 51.47, QED 0.69
Compound (SMILES): N#CCc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: QXYWJHCXXQZBTQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 291.31, ALogP 3.44, HBA 4, HBD 0, PSA 63.23, QED 0.69
Compound (SMILES): N#CCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: GJOXPEUFUOYRAD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A from Wistar rat brain by radioenzymatic assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 325.75, ALogP 4.09, HBA 4, HBD 0, PSA 63.23, QED 0.68
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: PADVZYVDHJUUGZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat MAO-A using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 300.74, ALogP 4.33, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(NC(C)=O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: XTJAWYNXRXRTMU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 1017 nM (pChEMBL 5.989999771118164)
Descriptors: MW 498.67, ALogP 5.93, HBA 4, HBD 1, PSA 55.89, QED 0.4
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonistic activity evaluated in CHO(Chinese hamster ovary) cells expressing chimeric mGluR3/1a receptor
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): O=c1ccsn1Cc1ccccc1
InChIKey: UJFZDOCYWCYDMB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 191.25, ALogP 1.96, HBA 3, HBD 0, PSA 22, QED 0.71
Compound (SMILES): CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=NC2N=C1NC(=O)O[C@H]1CC[C@H](N)CC1
InChIKey: XYSQNPURJDRMJW-VRXNAAEZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 524.63, ALogP 4.38, HBA 9, HBD 3, PSA 131.28, QED 0.46
Compound (SMILES): CCC1=C2C(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)=NC=NC2N=C1NC(=O)OC[C@@H]1COCCN1
InChIKey: IWUDGWPMXMXFFH-LWAJAQLZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 544.59, ALogP 3.24, HBA 10, HBD 3, PSA 126.52, QED 0.44
Compound (SMILES): CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=NC2N=C1NC(=O)O[C@H]1CC[C@@](C)(N)CC1
InChIKey: HVJQYIDZJSEHCZ-QFYVYTDBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 538.66, ALogP 4.77, HBA 9, HBD 3, PSA 131.28, QED 0.43
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)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: RXJCJWPPKSQMAS-IRNFSOKPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 764.01, ALogP 2.36, HBA 14, HBD 6, PSA 197.07, QED 0.2
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)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: GYGBXZDZUKQHJD-NNGMSXMZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 835.09, ALogP 2.13, HBA 15, HBD 6, PSA 215.17, QED 0.16
Compound (SMILES): COc1cc(C)c(C)cc1S(=O)(=O)Nc1cccnc1
InChIKey: YUYFYZDMDXXANM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP transfected in african green monkey COS1 cells by colorimetric assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 292.36, ALogP 2.51, HBA 4, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2ccc3ccccc3c2)c1
InChIKey: LEFZAXRFLOOQFE-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.4, ALogP 3.66, HBA 4, HBD 1, PSA 64.63, QED 0.77
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2ccc3ncccc3c2)c1
InChIKey: ASEVZBVOBGBCEM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP transfected in african green monkey COS1 cells by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.39, ALogP 3.05, HBA 5, HBD 1, PSA 77.52, QED 0.77
Compound (SMILES): O=C(O)CCCc1c[nH]c2ccccc12
InChIKey: JTEDVYBZBROSJT-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Binding affinity to Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2 expressed in Escherichia coli BL21(DE3) measured for 15 secs by SPR analysis
Measurement: Kd = 274000 nM (pChEMBL 3.559999942779541)
Descriptors: MW 203.24, ALogP 2.58, HBA 1, HBD 2, PSA 53.09, QED 0.8
Compound (SMILES): CC(=O)N(C)C1CCN(CCC(C)(C(=O)N(C)Cc2ccc(F)c(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: JMEKLKBPAWJBOV-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: Antagonist activity at wild type guinea pig NK3 receptor A1142.58T mutant expressed in HEK293 cells assessed as inhibition of [MePhe7]NKB-induced accumulation of [3H]inositol phosphate
Measurement: Kd = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 590.49, ALogP 6.4, HBA 3, HBD 0, PSA 43.86, QED 0.33
Compound (SMILES): COC(=O)c1c(N)sc(-c2ccccc2)c1C
InChIKey: PXOVHWCIJDUPOW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Antagonist activity at human recombinant GluR6 expressed in HEK cells coexpressing aequorine assessed as inhibition of glutamate-induced Ca2+ influx at 10 uM by luminescence reporter assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 247.32, ALogP 3.09, HBA 4, HBD 1, PSA 52.32, QED 0.83
Compound (SMILES): NC(=O)c1c(N)sc2c1CCCC2
InChIKey: FFAKFORHXDNYEN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 196.27, ALogP 1.31, HBA 3, HBD 2, PSA 69.11, QED 0.71
Compound (SMILES): CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=NC2N=C1NC(=O)OCCC1CCNCC1
InChIKey: JLLZADRFOWOBPP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 538.66, ALogP 4.5, HBA 9, HBD 3, PSA 117.29, QED 0.41
Compound (SMILES): CCOc1ccc(C)cc1S(=O)(=O)Nc1cccnc1
InChIKey: QPZBPJFUTKWAKA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.36, ALogP 2.59, HBA 4, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): CCOC(=O)c1c(N)sc(-c2ccccc2)c1C
InChIKey: FXPVOLWQNNGFHA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 261.35, ALogP 3.48, HBA 4, HBD 1, PSA 52.32, QED 0.86
Compound (SMILES): CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=NC2N=C1NC(=O)OCC1CCNCC1
InChIKey: HKJCXQLAQCWDCR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 524.63, ALogP 4.11, HBA 9, HBD 3, PSA 117.29, QED 0.45