lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(CCN(C)C)c2cc(NS(=O)(=O)c3csc4ccccc34)ccc2C1
InChIKey: XWXCMQFSARGQNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 receptor expressed in HEK293F cells assessed as stimulation of cAMP level after 30 mins by HTRF assay Inhibition of rat adrenergic alpha1 receptor
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 412.58, ALogP 4.98, HBA 4, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F
InChIKey: SQOYURLVDZJWFJ-VVMYJBMMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 583.65, ALogP 2.97, HBA 6, HBD 3, PSA 115.81, QED 0.28
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(C)=O)S(=O)(=O)c1ccc(OC)cc1
InChIKey: AAEYXRMGOOTETM-WJQBNGMASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 533.69, ALogP 2.35, HBA 6, HBD 3, PSA 125.04, QED 0.34
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F)c1ccnnc1
InChIKey: HCLAELVOEYSAAM-BJKOFHAPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 576.62, ALogP 3.55, HBA 7, HBD 2, PSA 112.49, QED 0.26
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: KSHUKVXBNWNYNR-REUBFRLUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 588.8, ALogP 3.73, HBA 7, HBD 3, PSA 128.7, QED 0.23
Compound (SMILES): CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: QPCHGGJKFIAWRZ-SZHXJAFASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 561.75, ALogP 2.98, HBA 6, HBD 3, PSA 125.04, QED 0.31
Compound (SMILES): CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: WSHIZLGPQOOYBL-UTPIKVEBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 588.8, ALogP 3.58, HBA 7, HBD 3, PSA 128.7, QED 0.26
Compound (SMILES): Cc1ccc2occ(/C=C3/SC(=O)N(CC(=O)O)C3=O)c(=O)c2c1
InChIKey: JOWOPGRZRNMFRS-LFYBBSHMSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in Albino rat kidney assessed as decrease in NADPH concentration by spectrophotometrically
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 345.33, ALogP 2.22, HBA 6, HBD 1, PSA 104.89, QED 0.85
Compound (SMILES): Cc1cc(C)c2occ(/C=C3/SC(=O)N(CC(=O)O)C3=O)c(=O)c2c1
InChIKey: IGRXEPOQZOERHM-LFYBBSHMSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in Albino rat kidney assessed as decrease in NADPH concentration by spectrophotometrically
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 359.36, ALogP 2.53, HBA 6, HBD 1, PSA 104.89, QED 0.84
Compound (SMILES): CC(C)c1ccc2occ(/C=C3/SC(=O)N(CC(=O)O)C3=O)c(=O)c2c1
InChIKey: WGCTVQMPMURMOT-MKMNVTDBSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in Albino rat kidney assessed as decrease in NADPH concentration by spectrophotometrically
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 373.39, ALogP 3.04, HBA 6, HBD 1, PSA 104.89, QED 0.82
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C/c2coc3ccc([N+](=O)[O-])cc3c2=O)C1=O
InChIKey: DKOMYYMPAHVEPN-QDEBKDIKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in Albino rat kidney assessed as decrease in NADPH concentration by spectrophotometrically
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 376.3, ALogP 1.82, HBA 8, HBD 1, PSA 148.03, QED 0.48
Compound (SMILES): COC(=O)c1cc2ccc(OCCc3nc(-c4ccc(F)cc4)oc3C)cc2oc1=O
InChIKey: UIJQZHSNOPZSMY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in U2OS cells by transactivation assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 423.4, ALogP 4.3, HBA 7, HBD 0, PSA 91.77, QED 0.34
Compound (SMILES): COC(=O)C1Cc2ccc(OCCc3nc(-c4ccc(F)cc4)oc3C)cc2OC1=O
InChIKey: VDSIAIRHKAVLDN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in U2OS cells by transactivation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 425.41, ALogP 3.66, HBA 7, HBD 0, PSA 87.86, QED 0.34
Compound (SMILES): COC(=O)c1cc2ccc(OCCc3nc(-c4cccc(F)c4)oc3C)cc2oc1=O
InChIKey: SYDVUQFXTBMVHU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in U2OS cells by transactivation assay
Measurement: EC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 423.4, ALogP 4.3, HBA 7, HBD 0, PSA 91.77, QED 0.34
Compound (SMILES): COC(=O)C1Cc2ccc(OCCc3nc(-c4cccc(F)c4)oc3C)cc2OC1=O
InChIKey: OMTCUYMKWWBDJU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in U2OS cells by transactivation assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 425.41, ALogP 3.66, HBA 7, HBD 0, PSA 87.86, QED 0.34
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)n1ccc2ccccc21
InChIKey: NLBWJIRVAGJMJY-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of fructose-1,6-bisphosphatase in mouse liver homogenates by colorimetric phosphate assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 289.26, ALogP 4.35, HBA 2, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CCOC(=O)CC(O)(c1[nH]c(C)cc1C)C(F)(F)F
InChIKey: JXCZTWRGVDJILF-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of fructose-1,6-bisphosphatase in mouse liver homogenates by colorimetric phosphate assay
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 279.26, ALogP 2.33, HBA 3, HBD 2, PSA 62.32, QED 0.83
Compound (SMILES): Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2cccc(N(C)C)c2)cc1
InChIKey: UPJMBFUQDSWRDV-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 557.1, ALogP 4.65, HBA 7, HBD 2, PSA 82.5, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3cccc(Cn4ncc(N5CCNCC5)c(Cl)c4=O)c3C)cc2)cn1
InChIKey: QIRVZVCPNDJFQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 545.04, ALogP 3.99, HBA 8, HBD 2, PSA 101.38, QED 0.36
Compound (SMILES): Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2cccc(C(N)=O)c2)cc1
InChIKey: BOUOJMVWXKOEJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki > 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 557.05, ALogP 3.68, HBA 7, HBD 3, PSA 122.35, QED 0.32
Compound (SMILES): CC1=C(CCN(C)C)c2cc(NS(=O)(=O)c3c(Cl)nc4sccn34)ccc2C1
InChIKey: SLAAJLIHBBZSNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 receptor expressed in HEK293F cells assessed as stimulation of cAMP level after 30 mins by HTRF assay Inhibition of rat adrenergic alpha1 receptor
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 436.99, ALogP 4.13, HBA 6, HBD 1, PSA 66.71, QED 0.63
Compound (SMILES): CN(C)CCC1=CCc2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc21
InChIKey: YSMNKAMHMGKRDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 receptor expressed in HEK293F cells assessed as stimulation of cAMP level after 30 mins by HTRF assay Inhibition of rat adrenergic alpha1 receptor
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 422.96, ALogP 3.74, HBA 6, HBD 1, PSA 66.71, QED 0.66
Compound (SMILES): Cc1oncc1S(=O)(=O)N(Cc1cccs1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)/C=C/C(C)C(F)(F)F
InChIKey: KTDNECSLVIQSBT-WSZJPGMQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 571.64, ALogP 4.08, HBA 7, HBD 2, PSA 112.74, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](O)C(C)C)cc1
InChIKey: OHYHGWJQIDWTDP-GVAUOCQISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 506.67, ALogP 2.45, HBA 6, HBD 3, PSA 116.17, QED 0.38
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)C)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: SRSSUKHQNMSXTJ-ARNLJNQMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 533.72, ALogP 3.05, HBA 7, HBD 3, PSA 119.83, QED 0.33
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: BPZLEWDRIXAGLD-NXCFDTQHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 2.48 nM (pChEMBL 8.609999656677246)
Descriptors: MW 520.69, ALogP 2.98, HBA 6, HBD 3, PSA 116.17, QED 0.31
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)C)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: SPKXREGBUTVOGY-GSLIJJQTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 547.74, ALogP 3.58, HBA 7, HBD 3, PSA 119.83, QED 0.27
Compound (SMILES): COC(=O)c1cc2ccc(OCCc3nc(-c4cccc([N+](=O)[O-])c4)oc3C)cc2oc1=O
InChIKey: YLDFFMCYPPMSHA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in U2OS cells by transactivation assay
Measurement: EC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 450.4, ALogP 4.07, HBA 9, HBD 0, PSA 134.91, QED 0.18
Compound (SMILES): FC(F)(F)c1cccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)c1
InChIKey: AUYTYBXOQNJIFH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of fructose-1,6-bisphosphatase in mouse liver homogenates by colorimetric phosphate assay
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 364.37, ALogP 6.23, HBA 2, HBD 0, PSA 17.82, QED 0.42
Compound (SMILES): CCOC(=O)C(O)(c1cn(C)c2ccccc12)C(F)(F)F
InChIKey: DEJAANIXKYEQND-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of fructose-1,6-bisphosphatase in mouse liver homogenates by colorimetric phosphate assay
Measurement: IC50 = 11860 nM (pChEMBL 4.929999828338623)
Descriptors: MW 301.26, ALogP 2.49, HBA 4, HBD 1, PSA 51.46, QED 0.89
Compound (SMILES): CCOC(=O)C(O)(c1c[nH]c2ccc(I)cc12)C(F)(F)F
InChIKey: BEDWMXUFZPWAOL-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of fructose-1,6-bisphosphatase in mouse liver homogenates by colorimetric phosphate assay
Measurement: IC50 = 13330 nM (pChEMBL 4.880000114440918)
Descriptors: MW 413.13, ALogP 3.09, HBA 3, HBD 2, PSA 62.32, QED 0.6
Compound (SMILES): CCOC(=O)CC(O)(c1ccc[nH]1)C(F)(F)F
InChIKey: MLWNIZLFGXOZEU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of fructose-1,6-bisphosphatase in mouse liver homogenates by colorimetric phosphate assay
Measurement: IC50 = 25740 nM (pChEMBL 4.590000152587891)
Descriptors: MW 251.2, ALogP 1.72, HBA 3, HBD 2, PSA 62.32, QED 0.8
Compound (SMILES): CCOC(=O)C(O)(c1ccc[nH]1)C(F)(F)F
InChIKey: ZOQFCCWJBVOJKD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of fructose-1,6-bisphosphatase in mouse liver homogenates by colorimetric phosphate assay
Measurement: IC50 = 25740 nM (pChEMBL 4.590000152587891)
Descriptors: MW 237.18, ALogP 1.33, HBA 3, HBD 2, PSA 62.32, QED 0.78
Compound (SMILES): CCOC(=O)C(O)(c1c[nH]c2ccc(C)cc12)C(F)(F)F
InChIKey: BZHHCFFYWDIFEI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of fructose-1,6-bisphosphatase in mouse liver homogenates by colorimetric phosphate assay
Measurement: IC50 = 35970 nM (pChEMBL 4.440000057220459)
Descriptors: MW 301.26, ALogP 2.79, HBA 3, HBD 2, PSA 62.32, QED 0.86
Compound (SMILES): CCOC(=O)CC(O)(c1cccn1C)C(F)(F)F
InChIKey: RQYXKPAZAREWOU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of fructose-1,6-bisphosphatase in mouse liver homogenates by colorimetric phosphate assay
Measurement: IC50 = 41790 nM (pChEMBL 4.380000114440918)
Descriptors: MW 265.23, ALogP 1.73, HBA 4, HBD 1, PSA 51.46, QED 0.84
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3cccc(Cn4ncc(N5CCCNCC5)c(Cl)c4=O)c3C)cc2)cn1
InChIKey: CFQMBBYXJVWGFE-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 559.07, ALogP 4.38, HBA 8, HBD 2, PSA 101.38, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3cccc(Cn4ncc(N5CCN(C)CC5)c(Cl)c4=O)c3C)cc2)cn1
InChIKey: IUZKBFCBDOJCDA-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 559.07, ALogP 4.33, HBA 8, HBD 1, PSA 92.59, QED 0.36
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3cccc(Cn4ncc(N5C[C@H]6C[C@H]5CN6C)c(Cl)c4=O)c3C)cc2)cn1
InChIKey: YBHJURJWBBFPSN-RPBOFIJWSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 571.08, ALogP 4.47, HBA 8, HBD 1, PSA 92.59, QED 0.35
Compound (SMILES): CNCCNc1cnn(Cc2cccc(NC(=O)c3ccc(-c4ccc(OC)nc4)cc3)c2C)c(=O)c1Cl
InChIKey: OGSTUOJFXIAEAY-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 533.03, ALogP 4.21, HBA 8, HBD 3, PSA 110.17, QED 0.26
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3cccc(Cn4ncc(N5CC(C)NC(C)C5)c(Cl)c4=O)c3C)cc2)cn1
InChIKey: PIJVLUXGTSNNFE-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 573.1, ALogP 4.76, HBA 8, HBD 2, PSA 101.38, QED 0.33
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3cccc(Cn4ncc(N5CCNC(C(N)=O)C5)c(Cl)c4=O)c3C)cc2)cn1
InChIKey: OACZLQJNFVJISX-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 588.07, ALogP 2.84, HBA 9, HBD 3, PSA 144.47, QED 0.29
Compound (SMILES): CC1=C(CCN2CCCC2)c2cc(NS(=O)(=O)c3c(Cl)nc4sccn34)ccc2C1
InChIKey: GNXOBMAGBOWJSB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 463.03, ALogP 4.67, HBA 6, HBD 1, PSA 66.71, QED 0.58
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)C(CCN1CCCCC1)=CC2)c1c(Cl)nc2sccn12
InChIKey: JBTZGFWQBCOTJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 463.03, ALogP 4.67, HBA 6, HBD 1, PSA 66.71, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/C(C)=O)cc1
InChIKey: CZXXSVDFAAZZOO-LYJOJXBRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 502.63, ALogP 2.58, HBA 6, HBD 2, PSA 113.01, QED 0.41
Compound (SMILES): CC(=O)/C=C/C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F
InChIKey: JAQRLOOSROXDNA-ZRJFSKGGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 566.62, ALogP 3.59, HBA 6, HBD 2, PSA 103.78, QED 0.26
Compound (SMILES): CC(=O)/C=C/C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cnoc1C
InChIKey: JFGIOEZOSZQGFU-MRJFECKCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 517.63, ALogP 2.47, HBA 8, HBD 2, PSA 129.81, QED 0.35
Compound (SMILES): O=C(Cc1cccs1)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F
InChIKey: CMHNHTVXDRAARQ-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 594.7, ALogP 4.75, HBA 6, HBD 2, PSA 86.71, QED 0.23
Compound (SMILES): CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: BGGGBIPPLBDPHT-ZFILCQGISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.617 nM (pChEMBL 9.210000038146973)
Descriptors: MW 520.69, ALogP 2.84, HBA 6, HBD 3, PSA 116.17, QED 0.35
Compound (SMILES): CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)C)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: FGPQFSNHIAFDDH-XVZHEKKHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 547.74, ALogP 3.44, HBA 7, HBD 3, PSA 119.83, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C2(C(N)=O)CC2)cc1
InChIKey: NHLAESGSWLASOS-XZOQPEGZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.173 nM (pChEMBL 9.760000228881836)
Descriptors: MW 517.65, ALogP 1.7, HBA 6, HBD 3, PSA 139.03, QED 0.35
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1(C(N)=O)CC1)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: XLGCTYUQZUCSRR-FCHUYYIVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.115 nM (pChEMBL 9.9399995803833)
Descriptors: MW 544.7, ALogP 2.3, HBA 7, HBD 3, PSA 142.69, QED 0.3
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: PEEAINPHPNDNGE-JQWIXIFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARgamma receptor expressed in Saccharomyces cerevisiae AH109 co-transfected with mouse CBP assessed as inhibition of rosiglitazone-induced LBD-CBP interaction by alpha-galactosidase based yeast two hybrid assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 319.32, ALogP 0.08, HBA 4, HBD 5, PSA 145.51, QED 0.49
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC(=O)O)C(=O)O
InChIKey: LKKDYAZRMNSFJN-JSGCOSHPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARgamma receptor expressed in Saccharomyces cerevisiae AH109 co-transfected with mouse CBP assessed as inhibition of rosiglitazone-induced LBD-CBP interaction by alpha-galactosidase based yeast two hybrid assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 347.37, ALogP 0.86, HBA 4, HBD 5, PSA 145.51, QED 0.45
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(F)cc3)n(-c3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: LXOVAVCSRGJJCE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of fructose-1,6-bisphosphatase in mouse liver homogenates by colorimetric phosphate assay
Measurement: IC50 = 75450 nM (pChEMBL 4.119999885559082)
Descriptors: MW 400.35, ALogP 6.5, HBA 2, HBD 0, PSA 17.82, QED 0.36
Compound (SMILES): O=S(=O)(c1ccccc1)n1cccc1
InChIKey: PPPXRIUHKCOOMU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of fructose-1,6-bisphosphatase in mouse liver homogenates by colorimetric phosphate assay
Measurement: IC50 = 76150 nM (pChEMBL 4.119999885559082)
Descriptors: MW 207.25, ALogP 1.73, HBA 3, HBD 0, PSA 39.07, QED 0.75
Compound (SMILES): CNC1CCN(c2cnn(Cc3cccc(NC(=O)c4ccc(-c5ccc(OC)nc5)cc4)c3C)c(=O)c2Cl)C1
InChIKey: GWYXLDVXMGOIKD-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 559.07, ALogP 4.37, HBA 8, HBD 2, PSA 101.38, QED 0.33
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3cccc(Cn4ncc(N5CCN(C(C)=O)CC5)c(Cl)c4=O)c3C)cc2)cn1
InChIKey: VFOZGTRLWIEYPE-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 587.08, ALogP 4.24, HBA 8, HBD 1, PSA 109.66, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3cccc(Cn4ncc(N5CCNCC5)cc4=O)c3C)cc2)cn1
InChIKey: IFWGJAXMPXZADJ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 transfected in HEK293 cells by FLIPR assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 510.6, ALogP 3.33, HBA 8, HBD 2, PSA 101.38, QED 0.39
Compound (SMILES): CC1=C(CCN(C)C)c2cc(S(=O)(=O)Nc3cccc4ccccc34)ccc2C1
InChIKey: NCXJCTGPMJFTES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5HT6 receptor expressed in HEK293F cells assessed as stimulation of cAMP level after 30 mins by HTRF assay Inhibition of rat adrenergic alpha1 receptor
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 406.55, ALogP 4.92, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): COc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)Nc2cc(F)c(F)c(O)c2F)c1
InChIKey: SFBJOSRJJBGAGJ-UKILVPOCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 592.66, ALogP 5.15, HBA 7, HBD 3, PSA 99.1, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)Nc2cccc(F)c2C)cc1
InChIKey: JBRKXSCMWDSZQF-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 514.66, ALogP 4.87, HBA 5, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): COc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2C)c1
InChIKey: AXUYLLZCOSCKTG-URLMMPGGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 582.72, ALogP 4.8, HBA 6, HBD 2, PSA 95.94, QED 0.25
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1(C(N)=O)CC1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: SMDKXXQDRJRBEI-BJKOFHAPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 531.68, ALogP 2.23, HBA 6, HBD 3, PSA 139.03, QED 0.24
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1(C(N)=O)CC1)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: CAQBHFQHVSOLDD-XZOQPEGZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 558.73, ALogP 2.83, HBA 7, HBD 3, PSA 142.69, QED 0.21
Compound (SMILES): CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1(C(N)=O)CC1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: CPDKIXHDLXEZFP-VEXUSMLFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 531.68, ALogP 2.09, HBA 6, HBD 3, PSA 139.03, QED 0.32
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NZCPCJCJZHKFGZ-AAEUAGOBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARgamma receptor expressed in Saccharomyces cerevisiae AH109 co-transfected with mouse CBP assessed as inhibition of rosiglitazone-induced LBD-CBP interaction by alpha-galactosidase based yeast two hybrid assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 332.36, ALogP -0.13, HBA 4, HBD 5, PSA 151.3, QED 0.46
Compound (SMILES): Cc1c(Cn2ncc(N3CCNCC3)cc2=O)cccc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MAQUYJAFLAKYAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.58, ALogP 3.93, HBA 6, HBD 2, PSA 79.26, QED 0.44
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C
InChIKey: PCFGFYKGPMQDBX-FEKONODYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 3156.66
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(F)c1C)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: WJIQPYQTWBEMJG-XNZIZSAOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 583.75, ALogP 5.18, HBA 6, HBD 2, PSA 99.6, QED 0.24
Compound (SMILES): COc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(O)c(O)c2)c1
InChIKey: VEWOLYUNGFMYJI-LBNVMWSVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 582.7, ALogP 3.76, HBA 8, HBD 4, PSA 136.4, QED 0.19
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: ZYESTXSVIQIQSJ-OOYKWLJTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 556.68, ALogP 3.55, HBA 7, HBD 4, PSA 136.4, QED 0.24
Compound (SMILES): CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1(C(N)=O)CC1)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: LSKWSSUZJQIZCA-YFXJRYMSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.132 nM (pChEMBL 9.880000114440918)
Descriptors: MW 558.73, ALogP 2.69, HBA 7, HBD 3, PSA 142.69, QED 0.28
Compound (SMILES): CC[C@H](O)CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: POGJPOIKDAVEHM-GVXSCFBNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 506.67, ALogP 2.59, HBA 6, HBD 3, PSA 116.17, QED 0.36
Compound (SMILES): CC[C@H](O)CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: ZCSAEXQMBRAALO-NKKJXINNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.134 nM (pChEMBL 9.869999885559082)
Descriptors: MW 533.72, ALogP 3.19, HBA 7, HBD 3, PSA 119.83, QED 0.31
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](O)CC)S(=O)(=O)c1ccc(OC)cc1
InChIKey: YRIXOZANFUMBJM-UCGXPXSYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 520.69, ALogP 3.13, HBA 6, HBD 3, PSA 116.17, QED 0.29
Compound (SMILES): NC(=O)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: GRQCSEWEPIHLBI-JQWIXIFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARgamma receptor expressed in Saccharomyces cerevisiae AH109 co-transfected with mouse CBP assessed as inhibition of rosiglitazone-induced LBD-CBP interaction by alpha-galactosidase based yeast two hybrid assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 318.33, ALogP -0.52, HBA 4, HBD 5, PSA 151.3, QED 0.47
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LCPVBXOHXMBLFW-JSGCOSHPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARgamma receptor expressed in Saccharomyces cerevisiae AH109 co-transfected with mouse CBP assessed as inhibition of rosiglitazone-induced LBD-CBP interaction by alpha-galactosidase based yeast two hybrid assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 360.42, ALogP -0.13, HBA 4, HBD 7, PSA 170.11, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LYMVXFSTACVOLP-ZFWWWQNUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARgamma receptor expressed in Saccharomyces cerevisiae AH109 co-transfected with mouse CBP assessed as inhibition of rosiglitazone-induced LBD-CBP interaction by alpha-galactosidase based yeast two hybrid assay
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 317.39, ALogP 1.65, HBA 3, HBD 4, PSA 108.21, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)n1ccc2ccccc21
InChIKey: OQXCDXOFSOQVFD-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.37, ALogP 4.03, HBA 3, HBD 0, PSA 39.07, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cccc2)cc1
InChIKey: OXWIEWFMRVJGNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of human carbonic anhydrase 1 by Lineweaver-Burke plot analysis
Measurement: Ki = 42400 nM (pChEMBL 4.369999885559082)
Descriptors: MW 221.28, ALogP 2.03, HBA 3, HBD 0, PSA 39.07, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: KEJBDGQLLLLBGE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta-amyloid plaques in Alzheimer's disease patient brain homogenate
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 256.29, ALogP 3.87, HBA 4, HBD 0, PSA 56.03, QED 0.52
Compound (SMILES): COc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(O)c(O)c(O)c2)c1
InChIKey: HMHGIATWADZPSG-RPLLCQBOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 598.7, ALogP 3.47, HBA 9, HBD 5, PSA 156.63, QED 0.16
Compound (SMILES): CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@@H](C)O)S(=O)(=O)c1cccc(OC)c1
InChIKey: PUILPMKESPMMSZ-YFXJRYMSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 521.64, ALogP 0.68, HBA 7, HBD 4, PSA 145.27, QED 0.29
Compound (SMILES): COc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCC[C@@H]2C)c1
InChIKey: JAMPDGZSLGOJBF-FQZUIQCPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 570.78, ALogP 4.86, HBA 6, HBD 2, PSA 95.94, QED 0.32
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](O)CC)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: GEKBHIBDOXRWQG-GVXSCFBNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 547.74, ALogP 3.73, HBA 7, HBD 3, PSA 119.83, QED 0.25
Compound (SMILES): CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](O)CC)S(=O)(=O)c1ccc(OC)cc1
InChIKey: JTWYVXJXGBJGLL-KPAGWKSRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 520.69, ALogP 2.98, HBA 6, HBD 3, PSA 116.17, QED 0.33
Compound (SMILES): CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](O)CC)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: UNYOWDKIKKFVBX-PLUJKLCDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 547.74, ALogP 3.58, HBA 7, HBD 3, PSA 119.83, QED 0.28
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: WDZCUPBHRAEYDL-GZAUEHORSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 877.04, ALogP 5.65, HBA 15, HBD 6, PSA 220.15, QED 0.09
Compound (SMILES): CC(=O)Nc1c2sscc-2n(C)c1=O
InChIKey: MHMRAFONCSQAIA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 228.3, ALogP 1.57, HBA 5, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
InChIKey: VQHSOMBJVWLPSR-JVCRWLNRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.31, ALogP -5.76, HBA 11, HBD 9, PSA 200.53, QED 0.2
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)C[C@H](NC(=O)CC3CC4CCC3C4)C2=O)CC1
InChIKey: OYMUVIUADSJJGL-FNNAPWSISA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 468.6, ALogP 1.89, HBA 6, HBD 1, PSA 82.19, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)C[C@H](NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)CC1
InChIKey: VJCWBQYSUVFCFK-MENVUMQLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 494.64, ALogP 2.28, HBA 6, HBD 1, PSA 82.19, QED 0.59
Compound (SMILES): O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)[C@@H]1CCC(=O)N1C(=O)C1CCCCC1
InChIKey: DHWGXIFYFBTBDJ-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 8518 nM (pChEMBL 5.070000171661377)
Descriptors: MW 461.01, ALogP 2.68, HBA 5, HBD 1, PSA 72.96, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)[C@@H]2CCC(=O)N2C(=O)C2CCCCC2)CC1
InChIKey: QYNVUDIJSLZKIN-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 1001 nM (pChEMBL 6)
Descriptors: MW 456.59, ALogP 2.03, HBA 6, HBD 1, PSA 82.19, QED 0.63
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)c(F)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: OLYYDZVMDBGTBZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 536.59, ALogP 4.36, HBA 8, HBD 4, PSA 124.43, QED 0.26
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)c(C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: YPPPXIZRSIGOKJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 532.62, ALogP 4.53, HBA 8, HBD 4, PSA 124.43, QED 0.26
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)c(Cl)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: GLXJTUVVWPVQBP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 553.04, ALogP 4.88, HBA 8, HBD 4, PSA 124.43, QED 0.24
Compound (SMILES): O=C1Nc2ccccc2/C1=C1\C(=O)Nc2ccccc21
InChIKey: MLCPSWPIYHDOKG-BUHFOSPRSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 262.27, ALogP 2.5, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): COC(=O)c1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1O
InChIKey: PXJSHQUWAKRZPH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 344.41, ALogP 3.27, HBA 4, HBD 3, PSA 87.66, QED 0.73
Compound (SMILES): COc1ccc(N2CCN(CCCCN3CCc4ccccc4C3=O)CC2)cc1
InChIKey: WGQZGJCCZRWHOF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 393.53, ALogP 3.3, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): O=C1c2ccccc2CCN1CCCCN1CCN(c2ccccn2)CC1
InChIKey: QPPNZGHQAPFXOG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 364.49, ALogP 2.68, HBA 4, HBD 0, PSA 39.68, QED 0.74
Compound (SMILES): O=C1c2ccccc2CCN1CCCCN1CCN(c2ncccn2)CC1
InChIKey: ZLCMXGBHHVUFEP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 365.48, ALogP 2.08, HBA 5, HBD 0, PSA 52.57, QED 0.73
Compound (SMILES): O=C1c2ccccc2CCN1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: GBECAOYRFRVNTA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 432.4, ALogP 4.59, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): O=C1c2ccccc2CCN1CCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: ICXGSSKPPOBXQR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 397.95, ALogP 3.94, HBA 3, HBD 0, PSA 26.79, QED 0.69
Compound (SMILES): O=C1/C(=C/c2ccccc2Br)CCC/C1=C\c1ccccc1Br
InChIKey: IYUMKWYJTLIPIV-UNZYHPAISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using [3H]-cortisone as substrate assessed as formation of cortisol after 60 to 90 mins by radiometric analysis
Measurement: IC50 = 1111 nM (pChEMBL 5.949999809265137)
Descriptors: MW 432.15, ALogP 6.43, HBA 1, HBD 0, PSA 17.07, QED 0.5
Compound (SMILES): O=C1/C(=C/c2ccccc2C(F)(F)F)CCC/C1=C\c1ccccc1C(F)(F)F
InChIKey: UIVNNNYUCIGYPV-UNZYHPAISA-N
Target: Interleukin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P05231
Assay: Inhibition of IL-6 (unknown origin) by ELISA assay
Measurement: IC50 = 13810 nM (pChEMBL 4.860000133514404)
Descriptors: MW 410.36, ALogP 6.94, HBA 1, HBD 0, PSA 17.07, QED 0.39
Compound (SMILES): Cn1cccc1/C=C1\CCC/C(=C\c2cccn2C)C1=O
InChIKey: VTZLPXIVTAFLQG-QUMQEAAQSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 280.37, ALogP 3.58, HBA 3, HBD 0, PSA 26.93, QED 0.77
Compound (SMILES): O=C(Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1cccc([N+](=O)[O-])c1
InChIKey: GGPGOQPYJVVKEG-UHFFFAOYSA-N
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81RP3
Assay: Inhibition of Bacillus anthracis NAD synthetase
Measurement: IC50 = 61800 nM (pChEMBL 4.210000038146973)
Descriptors: MW 472.68, ALogP 6.07, HBA 5, HBD 1, PSA 98.27, QED 0.29