lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C=C/c1cc(OC)c2c(c1)[C@@H](C)[C@H](c1ccc(OC)c(OC)c1)O2
InChIKey: ITFKWUHXYCXXFF-XSOBDOKWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 assessed as inhibition of transformation of AA to PGH2 by EIA
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 340.42, ALogP 4.98, HBA 4, HBD 0, PSA 36.92, QED 0.77
Compound (SMILES): C=CCC1=C[C@]2(OC)C(=CC1=O)O[C@@H](c1ccc(OC)c(OC)c1)[C@H]2C
InChIKey: VDYACOATPFOZIO-OBVPDXSSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of transformation of AA to PGH2 by EIA
Measurement: IC50 = 88600 nM (pChEMBL 4.050000190734863)
Descriptors: MW 356.42, ALogP 3.77, HBA 5, HBD 0, PSA 53.99, QED 0.73
Compound (SMILES): NCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c2ncccc21
InChIKey: XNTQMUOLSNCKFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human HT6 receptor expressed in human HeLa cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 335.82, ALogP 2.48, HBA 5, HBD 1, PSA 77.98, QED 0.79
Compound (SMILES): CS(=O)(=O)N1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SSSYDLPRPJDBEP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human IMR32 cells assessed as inhibition of Abeta40 site cleavage by ELISA
Measurement: IC50 = 5654 nM (pChEMBL 5.25)
Descriptors: MW 416.91, ALogP 1, HBA 5, HBD 1, PSA 103.44, QED 0.8
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(Cl)c3c(-c4ccco4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JRYPNWYSVTWRQE-QGMIFYJMSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 351.75, ALogP 0.96, HBA 8, HBD 3, PSA 113.77, QED 0.64
Compound (SMILES): NC(=O)c1ccc(Nc2nccc(-c3ccccc3)n2)cc1
InChIKey: NEBNIXUGANAKDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by time resolved fluorescence assay
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 290.33, ALogP 2.99, HBA 4, HBD 2, PSA 80.9, QED 0.77
Compound (SMILES): Cc1ncn(-c2ccc(Nc3nccc(-c4cccc(N5CCOCC5)c4)n3)cc2)n1
InChIKey: YMHGDVJMGNXBIG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by time resolved fluorescence assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 413.49, ALogP 3.61, HBA 8, HBD 1, PSA 80.99, QED 0.54
Compound (SMILES): OCc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: HTKQQSHMMLMSTK-DNRKLUKYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 281.27, ALogP -1.46, HBA 8, HBD 4, PSA 120.86, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XORVDUMITXNDIQ-YFHUEUNASA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WID4
Assay: Inhibition of Mycobacterium tuberculosis ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 341.37, ALogP 0.63, HBA 7, HBD 3, PSA 100.63, QED 0.64
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4ccoc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WAKLHVPISIMBAP-BPGGGUHBSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.3, ALogP 0.3, HBA 8, HBD 3, PSA 113.77, QED 0.64
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(F)c3c(-c4nccs4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZTZHMJPENQGAMT-FRJWGUMJSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 352.35, ALogP 0.31, HBA 9, HBD 3, PSA 113.52, QED 0.62
Compound (SMILES): CC1=C(/C=C/c2ccc(/C=C/C(=O)O)cc2)C(C)(C)CCC1
InChIKey: ONIZREAONFMGNP-DCIPZJNNSA-N
Target: Beta-lactoglobulin (SINGLE PROTEIN), Bos taurus
UniProt: P02754
Assay: Binding affinity to bovine beta-lactoglobulins by fluorescence spectroscopy
Measurement: Kd = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 296.41, ALogP 5.32, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RECZZFZRTSLTOB-DNNBLBMLSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.34, ALogP 0.71, HBA 7, HBD 3, PSA 100.63, QED 0.65
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(F)c3c(-c4ccc[nH]4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BKDFBRPCLKRBOM-QGMIFYJMSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.31, ALogP 0.18, HBA 7, HBD 4, PSA 116.42, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(F)c3c(-c4c[nH]cn4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XCDMTPKQDUFORB-LHNIVKCTSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 335.3, ALogP -0.43, HBA 8, HBD 4, PSA 129.31, QED 0.51
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(F)c3c(-c4ccoc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VUBRYLFHJNXTMF-QGMIFYJMSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.29, ALogP 0.44, HBA 8, HBD 3, PSA 113.77, QED 0.64
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(Cl)c3c(-c4cccs4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MHXRIGWUBLQBSC-AXTGTSHSSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 367.81, ALogP 1.42, HBA 8, HBD 3, PSA 100.63, QED 0.65
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(Cl)c3c(-c4ccoc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QBEHLBSPMVUNJL-QGMIFYJMSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 351.75, ALogP 0.96, HBA 8, HBD 3, PSA 113.77, QED 0.64
Compound (SMILES): c1ccc(-c2ccnc(Nc3ccc(-n4cncn4)cc3)n2)cc1
InChIKey: HTCYTPVYZPLGTO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by time resolved fluorescence assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 314.35, ALogP 3.47, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): c1cc(-c2ccnc(Nc3ccc(-n4ccnn4)cc3)n2)cc(N2CCOCC2)c1
InChIKey: KXYHQCXHGCREEU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by time resolved fluorescence assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 399.46, ALogP 3.3, HBA 8, HBD 1, PSA 80.99, QED 0.55
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(F)c3c(-c4ccsc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SETNXZWHVIMWGW-QGMIFYJMSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.36, ALogP 0.91, HBA 8, HBD 3, PSA 100.63, QED 0.65
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(F)c3c(-c4cc[nH]c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZKBNXKNUIAYLJR-QGMIFYJMSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.31, ALogP 0.18, HBA 7, HBD 4, PSA 116.42, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(Cl)c3c(-c4ccsc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QSYBJSCVFZWDHU-QGMIFYJMSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.81, ALogP 1.42, HBA 8, HBD 3, PSA 100.63, QED 0.65
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIKey: WDDPHFBMKLOVOX-AYQXTPAHSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A catalytic domain (580 to 919 residues) expressed in Escherichia coli BL21 (Codonplus) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 303.68, ALogP -0.35, HBA 8, HBD 3, PSA 119.31, QED 0.65
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: VXVYIKQQPFNMED-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by time resolved fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 419.49, ALogP 1.91, HBA 7, HBD 3, PSA 144.14, QED 0.55
Compound (SMILES): Cc1ncn(-c2ccc(Nc3nccc(-c4cc(C#N)cc(N5CCOCC5)c4)n3)cc2)n1
InChIKey: JKCOWGOVZGAWTE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by time resolved fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 438.5, ALogP 3.48, HBA 9, HBD 1, PSA 104.78, QED 0.5
Compound (SMILES): Cn1nnc(-c2ccc(Nc3nccc(-c4cc(C#N)cc(N5CCOCC5)c4)n3)cc2)n1
InChIKey: CEJFYMKXALJHTD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by time resolved fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 439.48, ALogP 2.79, HBA 10, HBD 1, PSA 117.67, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4ccsc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UQNHIEXLMLLPLM-BPGGGUHBSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.37, ALogP 0.77, HBA 8, HBD 3, PSA 100.63, QED 0.65
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4ccco4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PQNUPIDEQNBSJR-BPGGGUHBSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 317.3, ALogP 0.3, HBA 8, HBD 3, PSA 113.77, QED 0.64
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4ccc[se]4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KECQUZASKJGEIL-QGMIFYJMSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.26
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4cccs4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YBUBCHDFOGAWME-QGMIFYJMSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 333.37, ALogP 0.77, HBA 8, HBD 3, PSA 100.63, QED 0.65
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4ccn[nH]4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XHBVNAQSDFSCOH-XIDUGBJDSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 317.31, ALogP -0.57, HBA 8, HBD 4, PSA 129.31, QED 0.51
Compound (SMILES): c1cncc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)c1
InChIKey: UNWYPVDZMQJENJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by time resolved fluorescence assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 476.54, ALogP 4.37, HBA 9, HBD 1, PSA 93.88, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(C(F)(F)F)cc3Cl)cc1)C2
InChIKey: UYAFPHSEADQNSM-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using testosterone as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 453.8, ALogP 5.11, HBA 6, HBD 0, PSA 79.42, QED 0.4
Compound (SMILES): CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1Nc1ccc(F)c([N+](=O)[O-])c1
InChIKey: HMKIICIVRKQVLD-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days by Hoechst 33258 staining based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 382.35, ALogP 3.5, HBA 6, HBD 1, PSA 98.54, QED 0.5
Compound (SMILES): COc1ccc(-c2ncnc3c2ccn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: NQPAFAJIFFHQTF-GFOCRRMGSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.37, ALogP 0.72, HBA 8, HBD 3, PSA 109.86, QED 0.63
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4nccs4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JYOMSBHSBAQZHY-IDTAVKCVSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.36, ALogP 0.17, HBA 9, HBD 3, PSA 113.52, QED 0.63
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4cn[nH]c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AIDQPBGZCLAEDG-XIDUGBJDSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 317.31, ALogP -0.57, HBA 8, HBD 4, PSA 129.31, QED 0.51
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(Cl)c3c(-c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KNHIRORWMDTOLO-BNGXUDDSSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.79, ALogP 1.36, HBA 7, HBD 3, PSA 100.63, QED 0.65
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4cc[nH]c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DSRUFHSAXLWUJJ-BPGGGUHBSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.32, ALogP 0.04, HBA 7, HBD 4, PSA 116.42, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4ccc[nH]4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LYYZOPUHMPZQBG-BPGGGUHBSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.32, ALogP 0.04, HBA 7, HBD 4, PSA 116.42, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RSOIPRIAXQURHZ-DNNBLBMLSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.33, ALogP 0.85, HBA 7, HBD 3, PSA 100.63, QED 0.65
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4ccccn4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BPRVFTIMWJFPAY-XKVFNRALSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.33, ALogP 0.1, HBA 8, HBD 3, PSA 113.52, QED 0.62
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(F)c3c(-c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SUIDQUWDIFNDPT-BNGXUDDSSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.33, ALogP 0.85, HBA 7, HBD 3, PSA 100.63, QED 0.65
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4cccnc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HGSJYHZSNIYTLW-XKVFNRALSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.33, ALogP 0.1, HBA 8, HBD 3, PSA 113.52, QED 0.62
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(F)c3c(-c4ccco4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DGKJFQWHUUWTSM-QGMIFYJMSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 335.29, ALogP 0.44, HBA 8, HBD 3, PSA 113.77, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(-n4ccnn4)cc3)n2)cc1
InChIKey: MDCMULVKRBERMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by time resolved fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 407.46, ALogP 2.84, HBA 8, HBD 2, PSA 114.69, QED 0.5
Compound (SMILES): CCc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OODFDDNYAJVSSI-PRULPYPASA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 279.3, ALogP -0.39, HBA 7, HBD 3, PSA 100.63, QED 0.71
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(-c4c[nH]cn4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RTUYJPBMPOMIRD-XIDUGBJDSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.31, ALogP -0.57, HBA 8, HBD 4, PSA 129.31, QED 0.51
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(F)c3c(-c4cccs4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: APPJFSJSIYOOKH-AXTGTSHSSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 351.36, ALogP 0.91, HBA 8, HBD 3, PSA 100.63, QED 0.65
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: OJOVBVONXDWCFW-CBHOWOPOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in human SK-MEL-24 cells on fibronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.67, ALogP -1.92, HBA 7, HBD 9, PSA 244.7, QED 0.09
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(-c3ccc(F)cc3)c21
InChIKey: AMNQNFURSAYTTH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 447.38, ALogP 4.28, HBA 5, HBD 3, PSA 114.51, QED 0.31
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(-c3ccc(Cl)cc3)c21
InChIKey: MZFUZMZNPCZZOB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 463.83, ALogP 4.8, HBA 5, HBD 3, PSA 114.51, QED 0.29
Compound (SMILES): CCC(CC)Nc1ccc(O)c2ccccc12
InChIKey: LZQSUKJAJXHQLF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 229.32, ALogP 4.15, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): Oc1cccc2c1O[C@H]1CCC[C@H]3CN(CCc4ccccc4)CC[C@@]231
InChIKey: ZGRGUZOYNFJORG-HARLFGEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]OXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 349.47, ALogP 4.14, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-PMPSAXMXSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in human SK-MEL-24 cells on fibronectin coated plate after 30 mins
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-XHSDSOJGSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in human SK-MEL-24 cells on fibronectin coated plate after 30 mins
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): Nc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2CC1CCCCC1
InChIKey: HWCFFEVBCUSIJV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.37, ALogP 3.26, HBA 5, HBD 3, PSA 114.51, QED 0.48
Compound (SMILES): Nc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2Cc1cccc(O)c1
InChIKey: KVMRWXCAEUMEKD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 385.32, ALogP 2.44, HBA 6, HBD 4, PSA 134.74, QED 0.31
Compound (SMILES): CN(C)CSC1Nc2ccccc2S1
InChIKey: WLWHTNTTYDRJIG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 226.37, ALogP 2.74, HBA 4, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): Sc1nc(-c2ccccc2)cs1
InChIKey: CYCKHTAVNBPQDB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 193.3, ALogP 3.1, HBA 3, HBD 1, PSA 12.89, QED 0.69
Compound (SMILES): Oc1ccc(NC2CCCCC2)c2ccccc12
InChIKey: JNIUFYOCOKGFDL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 241.33, ALogP 4.29, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): c1ccc(CN2CCC3(CCc4ccccc4C3)CC2)cc1
InChIKey: BWLYRCBLFWFPHN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in human Jurkat cell membrane
Measurement: Ki = 0.4365 nM (pChEMBL 9.359999656677246)
Descriptors: MW 291.44, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Nc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2Cc1ccsc1
InChIKey: DVMJQHFIJCSSMK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.35, ALogP 2.79, HBA 6, HBD 3, PSA 114.51, QED 0.37
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)ccc21
InChIKey: QQIKNNIVHZXNMI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 353.29, ALogP 2.48, HBA 5, HBD 3, PSA 114.51, QED 0.49
Compound (SMILES): CCc1cc(F)c(N)c2nc(-c3ccc(P(=O)(O)O)o3)n(CC(C)C)c12
InChIKey: GSEADEUPRWQKIW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 381.34, ALogP 3.04, HBA 5, HBD 3, PSA 114.51, QED 0.46
Compound (SMILES): CC1=C/C(=N\C(C)C)c2ccccc2C1=O
InChIKey: RDPKFQFAMQRHBW-FYWRMAATSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 213.28, ALogP 3.03, HBA 2, HBD 0, PSA 29.43, QED 0.7
Compound (SMILES): Oc1ccc(NCc2ccccc2)c2ccccc12
InChIKey: GXGORQOUKCMHGK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 249.31, ALogP 4.16, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): c1ccc(CN2CCC3(CC2)OCc2ccccc2S3)cc1
InChIKey: XQHSNCRSPAVVED-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in human Jurkat cell membrane
Measurement: Ki = 0.08913 nM (pChEMBL 10.050000190734863)
Descriptors: MW 311.45, ALogP 4.3, HBA 3, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): COc1cccc2c1O[C@H]1CCC[C@@H]3CN(C)CC[C@@]231
InChIKey: JVIMGZUQAPMHLS-PVUWLOKVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]OXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 273.38, ALogP 2.83, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-HRCADAONSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in human SK-MEL-24 cells on fibronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): Nc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2CC1CCCCCC1
InChIKey: OHBBLPCMDGOLMN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 389.39, ALogP 3.65, HBA 5, HBD 3, PSA 114.51, QED 0.36
Compound (SMILES): CCC(CC)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)ccc21
InChIKey: QOLSJCYMNQRVCZ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 381.34, ALogP 3.26, HBA 5, HBD 3, PSA 114.51, QED 0.45
Compound (SMILES): CCCC[C@H](C)Nc1cc(OC)cc2cccnc12
InChIKey: SQFKURMBGGYRLA-LBPRGKRZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 258.36, ALogP 4.23, HBA 3, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): Cl.Cl.NCCNc1ccc(O)c2ccccc12
InChIKey: ZTXLHBUNMJOULI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 202.26, ALogP 1.92, HBA 3, HBD 3, PSA 58.28, QED 0.67
Compound (SMILES): COc1cccc2c1O[C@H]1CCC[C@H]3CN(C)CC[C@@]231
InChIKey: JVIMGZUQAPMHLS-NUTKFTJISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]OXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 273.38, ALogP 2.83, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-BZUAXINKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in human SK-MEL-24 cells on fibronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): Nc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2CC12CCC(CC1)C2
InChIKey: ISUMPTGFGPBGDE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 387.38, ALogP 3.26, HBA 5, HBD 3, PSA 114.51, QED 0.47
Compound (SMILES): CCC(CC)n1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)ccc21
InChIKey: ZFKDVPHSRBHRBJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 367.32, ALogP 3.18, HBA 5, HBD 3, PSA 114.51, QED 0.47
Compound (SMILES): Nc1c(F)ccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2CC1CC1
InChIKey: SLLOKLAJTOKILD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 351.27, ALogP 2.23, HBA 5, HBD 3, PSA 114.51, QED 0.49
Compound (SMILES): CCCc1cc(F)c(N)c2nc(-c3ccc(P(=O)(O)O)o3)n(CC(C)C)c12
InChIKey: LMGLIYXPGLHZAX-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 395.37, ALogP 3.43, HBA 5, HBD 3, PSA 114.51, QED 0.44
Compound (SMILES): Nc1ccc(O)c2ccccc12
InChIKey: ABJQKDJOYSQVFX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 159.19, ALogP 2.13, HBA 2, HBD 2, PSA 46.25, QED 0.46
Compound (SMILES): CN1CC[C@]23c4cccc(O)c4O[C@H]2CCC[C@H]3C1
InChIKey: MMWJAJXGSUFPKC-PJODQICGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human μ opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 μM naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber filters using a Brandel 48-well cell harvester. The filters were subsequently washed three times with 3 mL of cold 50 mM Tris-HCl, pH 7.5, and were counted in 2 mL Ecoscint A scintillation fluid. IC50 values were calculated by least squares fit to a logarithm-probit analysis. Ki values of unlabelled compounds were calculated from the equation Ki=(IC50)/1+S where S=(concentration of radioligand)/(Kd of radioligand) (Cheng and Prusoff, 1973).
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 259.35, ALogP 2.53, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-ARFHVFGLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in human SK-MEL-24 cells on fibronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-OWCLPIDISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in human SK-MEL-24 cells on fibronectin coated plate after 30 mins
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): Nc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2Cc1ccccc1
InChIKey: VZRSQFOSYLPEJG-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.32, ALogP 2.73, HBA 5, HBD 3, PSA 114.51, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(Cn2c(-c3ccc(P(=O)(O)O)o3)nc3c(N)cccc32)cc1
InChIKey: OLNDXYXSLXJGLB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 425.43, ALogP 4.03, HBA 5, HBD 3, PSA 114.51, QED 0.34
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(Br)cc(Br)c21
InChIKey: RXZNCHCSXGCWNX-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 493.09, ALogP 3.86, HBA 5, HBD 3, PSA 114.51, QED 0.38
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(Cl)cc(Cl)c21
InChIKey: DTUWWPOFDNGQQJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 404.19, ALogP 3.64, HBA 5, HBD 3, PSA 114.51, QED 0.45
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-OAGGEKHMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in human SK-MEL-24 cells on fibronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): CCc1ccc2c(nc(-c3ccc(P(=O)(O)O)o3)n2CC(C)C)c1N
InChIKey: ZEKHNHDJIBLFHB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.35, ALogP 2.9, HBA 5, HBD 3, PSA 114.51, QED 0.47
Compound (SMILES): CCCc1ccc2c(nc(-c3ccc(P(=O)(O)O)o3)n2CC(C)C)c1N
InChIKey: DXAKSUYMDABWMG-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 377.38, ALogP 3.29, HBA 5, HBD 3, PSA 114.51, QED 0.45
Compound (SMILES): COc1ccc2c(nc(-c3ccc(P(=O)(O)O)o3)n2CC(C)C)c1N
InChIKey: IBNKEBKDHXZAPY-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 365.33, ALogP 2.35, HBA 6, HBD 3, PSA 123.74, QED 0.47
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(CCC(C)(C)C)c21
InChIKey: FKNDRSSCPBIISY-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 437.45, ALogP 4.46, HBA 5, HBD 3, PSA 114.51, QED 0.39
Compound (SMILES): Cl.Cl.NCCCNc1ccc(O)c2ccccc12
InChIKey: ZZMZVHFPDZBIJA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 216.28, ALogP 2.31, HBA 3, HBD 3, PSA 58.28, QED 0.54
Compound (SMILES): CCN(CC)CCNc1ccc(O)c2ccccc12
InChIKey: LVUBFHBEMVTCJQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 258.36, ALogP 3.3, HBA 3, HBD 2, PSA 35.5, QED 0.78
Compound (SMILES): c1ccc(CN2CCC3(CC2)OCc2ccccc2O3)cc1
InChIKey: YYUPFHGOZHWFOC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in human Jurkat cell membrane
Measurement: Ki = 0.09772 nM (pChEMBL 10.010000228881836)
Descriptors: MW 295.38, ALogP 3.59, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): COc1cccc2c1O[C@H]1CCC[C@H]3CN(CC4CC4)CC[C@@]231
InChIKey: GGRHHMUDPLWGFI-QSFXBCCZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]OXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 313.44, ALogP 3.61, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)cccc21
InChIKey: MYQLBNKTEVZSMJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 293.22, ALogP 1.22, HBA 5, HBD 3, PSA 114.51, QED 0.48
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(O)ccc21
InChIKey: FJALYWCEZCEUMO-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 351.3, ALogP 2.04, HBA 6, HBD 4, PSA 134.74, QED 0.32
Compound (SMILES): CC(C)CCCc1cc(F)c(N)c2nc(-c3ccc(P(=O)(O)O)o3)n(CC(C)C)c12
InChIKey: ZRYMFGMDAPPCLU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 437.45, ALogP 4.46, HBA 5, HBD 3, PSA 114.51, QED 0.35
Compound (SMILES): Nc1ccc(Nc2ccccc2)cc1
InChIKey: ATGUVEKSASEFFO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 184.24, ALogP 3.01, HBA 2, HBD 2, PSA 38.05, QED 0.7
Compound (SMILES): O=C1c2ccccc2-c2ccccc21
InChIKey: YLQWCDOCJODRMT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 180.21, ALogP 2.9, HBA 1, HBD 0, PSA 17.07, QED 0.52
Compound (SMILES): OC1c2ccccc2-c2ccccc21
InChIKey: AFMVESZOYKHDBJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of 3H-WIN-35428 from DAT in rat striata after 120 mins
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 182.22, ALogP 2.75, HBA 1, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): O=C1CC2(CCN(Cc3ccccc3)CC2)Oc2ccccc21
InChIKey: VYTXCPHULMDKCP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in human Jurkat cell membrane
Measurement: Ki = 0.2089 nM (pChEMBL 9.680000305175781)
Descriptors: MW 307.39, ALogP 3.69, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): CCn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)cccc21
InChIKey: PEORRULCQLJYHU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 307.25, ALogP 1.7, HBA 5, HBD 3, PSA 114.51, QED 0.5
Compound (SMILES): CCNc1ccc(O)c2ncccc12
InChIKey: RURAQQLBRIPPPF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 188.23, ALogP 2.37, HBA 3, HBD 2, PSA 45.15, QED 0.71
Compound (SMILES): CC(C)Nc1ccc(O)c2ncccc12
InChIKey: BRXAKDWFCHQCDT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 202.26, ALogP 2.76, HBA 3, HBD 2, PSA 45.15, QED 0.74
Compound (SMILES): c1ccc(CN2CCC(C3CCc4ccccc4S3)CC2)cc1
InChIKey: SBKITGWWLXUSCG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in human Jurkat cell membrane
Measurement: Ki = 0.05754 nM (pChEMBL 10.239999771118164)
Descriptors: MW 323.5, ALogP 5.01, HBA 2, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): COc1cccc2c1O[C@H]1CCC[C@H]3CN(CCc4ccccc4)CC[C@@]231
InChIKey: HVQROFSHEXGBAM-APTRMMRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]OXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 363.5, ALogP 4.44, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(Cl)c21
InChIKey: IPYKRMAOPWCRRH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 387.74, ALogP 3.13, HBA 5, HBD 3, PSA 114.51, QED 0.47
Compound (SMILES): SC1Nc2ccccc2S1
InChIKey: PYVUUPVBIDIYPY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 169.27, ALogP 2.42, HBA 3, HBD 2, PSA 12.03, QED 0.58
Compound (SMILES): SC1Nc2cc(Cl)ccc2S1
InChIKey: KLBYCJBGZRJSFY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 203.72, ALogP 3.07, HBA 3, HBD 2, PSA 12.03, QED 0.63
Compound (SMILES): CNc1ccc(O)c2ccccc12
InChIKey: YEJJUWPHXGQPCZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 173.21, ALogP 2.59, HBA 2, HBD 2, PSA 32.26, QED 0.65
Compound (SMILES): CCNc1ccc(O)c2ccccc12
InChIKey: SKQYPGROWSDIBN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 187.24, ALogP 2.98, HBA 2, HBD 2, PSA 32.26, QED 0.71
Compound (SMILES): C[C@H](N)C(=O)Nc1ccc(O)c2ccccc12
InChIKey: STJNNZLBPOZPJR-QMMMGPOBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 230.27, ALogP 1.83, HBA 3, HBD 3, PSA 75.35, QED 0.69
Compound (SMILES): O=C1CC(C2CCN(Cc3ccccc3)CC2)Oc2ccccc21
InChIKey: JXWUBELNNSQYSV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in human Jurkat cell membrane
Measurement: Ki = 0.06607 nM (pChEMBL 10.180000305175781)
Descriptors: MW 321.42, ALogP 3.93, HBA 3, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): O=C1CC(C2CCN(Cc3ccccc3)CC2)Sc2ccccc21
InChIKey: XWMHOCDNGHEUMF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in human Jurkat cell membrane
Measurement: Ki = 0.05248 nM (pChEMBL 10.279999732971191)
Descriptors: MW 337.49, ALogP 4.65, HBA 3, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CN1CC[C@]23c4cccc(O)c4O[C@H]2CCC[C@@H]3C1
InChIKey: MMWJAJXGSUFPKC-WPGHFRTFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]OXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 8840 nM (pChEMBL 5.050000190734863)
Descriptors: MW 259.35, ALogP 2.53, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): CCCn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)cccc21
InChIKey: SBPGQSYVMLGXPL-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 321.27, ALogP 2.09, HBA 5, HBD 3, PSA 114.51, QED 0.5
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)cccc21
InChIKey: GJBFVWNLEVOMBK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 335.3, ALogP 2.34, HBA 5, HBD 3, PSA 114.51, QED 0.5
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(Br)c21
InChIKey: YXKXJQUMLFQSLP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 432.19, ALogP 3.24, HBA 5, HBD 3, PSA 114.51, QED 0.43