lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: ABUAEJMNHRQEPP-QSCLJHCWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 704.96, ALogP 6.93, HBA 8, HBD 3, PSA 125.55, QED 0.11
Compound (SMILES): CC[C@@H](CC[C@H](CC)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)NC(=O)OCc1cncs1
InChIKey: RXURCMJQURPYAA-JTAQYXEDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 580.82, ALogP 5.27, HBA 8, HBD 3, PSA 125.55, QED 0.26
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: ABUAEJMNHRQEPP-NGCAANIMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 704.96, ALogP 6.93, HBA 8, HBD 3, PSA 125.55, QED 0.11
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N(CCCCN(Cc2ccccc2)C(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: HOCVGRINDQNQSX-XIFFEERXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 704.96, ALogP 7.54, HBA 8, HBD 1, PSA 107.97, QED 0.11
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CCN(Cc2ccccc2)C(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: BIJHYGNWGXBYFX-LDNVYYCDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 762.01, ALogP 5.91, HBA 10, HBD 2, PSA 129.23, QED 0.13
Compound (SMILES): CC(C)CN(CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)[C@H](CCN1CCOCC1)NC(=O)N(C)Cc1csc(C(C)C)n1
InChIKey: AUEWZJYNVLYDFR-PPTMTGTBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 728, ALogP 5.37, HBA 10, HBD 2, PSA 129.23, QED 0.18
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
InChIKey: KJFJLGNTFRFOMY-CHQNGUEUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 676.91, ALogP 6.15, HBA 8, HBD 3, PSA 125.55, QED 0.14
Compound (SMILES): C[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccccc1)c1ccc(C(=O)O)cc1.Cl
InChIKey: FMJSLPJYTAKVLJ-CQVJSGDESA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor expressed in HEK293 cell membranes after 90 mins by topcount scintillation counting analysis
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 396.49, ALogP 3.5, HBA 4, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): Cc1ccc(C)c(NC(=O)CNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1
InChIKey: NOEHWVSISATFED-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells using p-nitrophenyl phosphate as substrate after 30 mins by chemiluminescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 375.41, ALogP 1.65, HBA 5, HBD 3, PSA 121.27, QED 0.63
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: HYMRCMPXDULDOD-PUCLRWMGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 705.95, ALogP 5.63, HBA 9, HBD 4, PSA 151.57, QED 0.1
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: ZCIGNRJZKPOIKD-KIGLDFBWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 776.04, ALogP 6, HBA 10, HBD 3, PSA 138.02, QED 0.11
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cn(C)cn2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: DKJJHJFCGCQNOZ-MCQSSSDPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 757, ALogP 6.25, HBA 10, HBD 3, PSA 143.37, QED 0.1
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: MNHOXZBSLMSIDR-QYDYLWNGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 692.91, ALogP 5.27, HBA 9, HBD 4, PSA 145.78, QED 0.12
Compound (SMILES): CC(=O)NCC[C@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)N[C@@H](CC[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIKey: KBZPKTMYSVUUNF-JHFJJOSTSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 747.99, ALogP 5.8, HBA 9, HBD 4, PSA 154.65, QED 0.09
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: SBBZCSSPXOWAMS-RRURFNPQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 742.97, ALogP 6.24, HBA 9, HBD 4, PSA 154.23, QED 0.08
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccc(I)cc1)CC2
InChIKey: DMOZXVVVBNCPLW-PKLMIRHRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from low-affinity state of human dopamine D2L receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 395.24, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1cccc(I)c1)CC2
InChIKey: YQZZGWRXVUXVCC-PKLMIRHRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from low-affinity state of human dopamine D2L receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 72.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 395.24, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1I)CC2
InChIKey: HFCWEPPDBZXYEG-XFULWGLBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 395.24, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CN1CCN(c3ccc(I)cc3)CC1)CC2
InChIKey: FVHZJJVJUCEXMZ-FSRHSHDFSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 450.32, ALogP 3.51, HBA 4, HBD 1, PSA 35.94, QED 0.73
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCCN1CCN(c3ccc(I)cc3)CC1)CC2
InChIKey: YNLXAVVGSZRKMZ-ZMBIFBSDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from low-affinity state of human dopamine D2L receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 80.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 493.39, ALogP 3.1, HBA 5, HBD 2, PSA 47.97, QED 0.48
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccc(OCCCCF)cc1)CC2
InChIKey: KUVBELKHWOCLLE-VEIFNGETSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from low-affinity state of human dopamine D2L receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 80.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 359.44, ALogP 4, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1OCCCCF)CC2
InChIKey: VVDXCOWMJWSXIU-FSRHSHDFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from low-affinity state of human dopamine D2S receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 359.44, ALogP 4, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CN1CCN(c3ccc(OCCF)cc3)CC1)CC2
InChIKey: UDGXPUPRQPDOED-ZMBIFBSDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 386.47, ALogP 3.26, HBA 5, HBD 1, PSA 45.17, QED 0.83
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCCN1CCN(c3ccc(OCCF)cc3)CC1)CC2
InChIKey: RZVJHWFWMXWRBD-GNAFDRTKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from low-affinity state of human dopamine D2L receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 429.54, ALogP 2.85, HBA 6, HBD 2, PSA 57.2, QED 0.6
Compound (SMILES): CCCCCCNC[C@H]1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: GCAJXYRTVDUMNQ-XFULWGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from low-affinity state of human dopamine D2S receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 263.38, ALogP 3.26, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): CCCCCCc1cc2ccc(Cl)cc2n1C(=O)CC(C)CC(=O)O
InChIKey: HIVUMAXJGBETMO-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at 5-oxo-ETE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced Ca2+ mobilization incubated for 2 mins prior to 5-oxo-ETE addition by indo-1 staining-based spectrofluorometry
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 363.88, ALogP 5.56, HBA 3, HBD 1, PSA 59.3, QED 0.59
Compound (SMILES): CCCCCCc1c(C(=O)CC(C)CC(=O)O)c2cc(Cl)ccc2n1C
InChIKey: XDSPQHGHALVRAI-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins followed by 5-oxo-ETE addition measured after 1 min by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 377.91, ALogP 5.64, HBA 3, HBD 1, PSA 59.3, QED 0.43
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H](NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C2CCNCC2)cc1
InChIKey: XYIZTXDBTWCXGG-GGAORHGYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human APC using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 500.64, ALogP 1.08, HBA 6, HBD 7, PSA 169.43, QED 0.17
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C(CCC2CCNCC2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: QFGNPOOZZWIFBN-XMMISQBUSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 528.7, ALogP 1.86, HBA 6, HBD 7, PSA 169.43, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: DEEHPLDVAKJVIC-RPWUZVMVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 523.63, ALogP 2.03, HBA 6, HBD 7, PSA 177.63, QED 0.16
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: CHAFCBBAYJKFNL-RPWUZVMVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 522.65, ALogP 1.91, HBA 6, HBD 7, PSA 183.42, QED 0.12
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C(Cc2ccc(CN)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: WQCBMVXDJHPOBD-IKOFQBKESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 536.68, ALogP 1.79, HBA 6, HBD 7, PSA 183.42, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](CC1CCCCC1)NCCC(=O)O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: HBSORMIZGCNHGO-LEWJYISDSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human APC using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 530.67, ALogP 0.74, HBA 6, HBD 9, PSA 219.3, QED 0.08
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4[nH]3)cc2)cc1
InChIKey: SEDLGOVEDWWLEJ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 532.65, ALogP 5.45, HBA 5, HBD 3, PSA 121.02, QED 0.26
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1c1ccc(O)cc1
InChIKey: YZVUEWHNJVXMMY-ZSOIEALJSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 345.4, ALogP 3.21, HBA 6, HBD 3, PSA 81, QED 0.44
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: AFQFTGMILSTZMM-IZZDOVSWSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in denatured pig heart MDH ATPase activity by malachite green dye based assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 362.34, ALogP 4.34, HBA 5, HBD 1, PSA 102.45, QED 0.3
Compound (SMILES): O=C(O)c1cccc2c1NC(c1ccc(O)c([N+](=O)[O-])c1)C1CC=CC21
InChIKey: GQCJWYDFODGKMZ-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 352.35, ALogP 3.83, HBA 5, HBD 3, PSA 112.7, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(O)c(O)c1
InChIKey: CUEWOYAEVHHUTJ-XVNBXDOJSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 285.25, ALogP 2.9, HBA 5, HBD 2, PSA 100.67, QED 0.3
Compound (SMILES): Nc1ccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIKey: JOZNTJPBSFTJGV-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.36, ALogP 3.55, HBA 6, HBD 4, PSA 91.4, QED 0.44
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ccncc2)c(O)c2ccccc21
InChIKey: CBGWCLUHHSTLLQ-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.3, ALogP 1.89, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): O=c1c([N+](=O)[O-])c(Cl)c2ccccc2n1Cc1ccccc1
InChIKey: LPQZIJMSKXXKMU-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.73, ALogP 3.61, HBA 4, HBD 0, PSA 65.14, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: CXQWHHBXWSSEMB-MDZDMXLPSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 323.37, ALogP 4.49, HBA 4, HBD 1, PSA 59.31, QED 0.56
Compound (SMILES): COc1cccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(O)cc3)C2=O)c1
InChIKey: XZEKMADIXHRQMG-SFQUDFHCSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 414.51, ALogP 3.63, HBA 6, HBD 2, PSA 78.87, QED 0.43
Compound (SMILES): CNC(=O)Oc1c(Br)cc2sc(=O)oc2c1Br
InChIKey: CBMKMDVBNRIOAA-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 383.02, ALogP 3.1, HBA 5, HBD 1, PSA 68.54, QED 0.82
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIKey: LWFHKGBDMPFXCS-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 417.38, ALogP 3.35, HBA 6, HBD 2, PSA 129.85, QED 0.28
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(O)c3ncccc23)cc1
InChIKey: OCXFJDVCUIFSSJ-RGVLZGJSSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.34, ALogP 2.71, HBA 5, HBD 2, PSA 83.81, QED 0.57
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1
InChIKey: QHXBWJSQXSYAGG-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Mus musculus
UniProt: Q62137
Assay: Inhibition of Jak3 in mouse BA/F3 cells expressing TEL-Jak3 assessed as inhibition of STAT5 phosphorylation by Western blotting analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.37, ALogP 2.54, HBA 8, HBD 3, PSA 109.23, QED 0.51
Compound (SMILES): O=C(CC1Nc2cccc3cccc(c23)NC1=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: GXWFDGFJGOZXQP-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 376.37, ALogP 3.51, HBA 5, HBD 3, PSA 113.37, QED 0.48
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3cc(F)cc(F)c3[nH]2)c2ccc(Cl)cn2)c1
InChIKey: GQXQRBDIIIITDT-HHHXNRCGSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 594.92, ALogP 7.86, HBA 4, HBD 2, PSA 62.83, QED 0.17
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3cc(F)ccc3[nH]2)c2ccc(Cl)cn2)c1
InChIKey: CLGKMSSPTGEPGJ-HHHXNRCGSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 576.93, ALogP 7.72, HBA 4, HBD 2, PSA 62.83, QED 0.18
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3ccccc3[nH]2)c2ccc(Cl)cn2)c1
InChIKey: VOCAUMUELJMEHG-HHHXNRCGSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 558.94, ALogP 7.59, HBA 4, HBD 2, PSA 62.83, QED 0.18
Compound (SMILES): Cc1sc(N[C@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)nc1C(F)(F)F
InChIKey: VXVXUOCSXHINSV-XMMPIXPASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 607.95, ALogP 8.49, HBA 5, HBD 1, PSA 47.04, QED 0.19
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc(C(F)(F)F)cs2)c2ccc(Cl)cn2)c1
InChIKey: CEQKVTUACFLLOZ-HSZRJFAPSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 593.93, ALogP 8.18, HBA 5, HBD 1, PSA 47.04, QED 0.2
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc(C(F)(F)F)c(Br)s2)c2ccc(Cl)cn2)c1
InChIKey: PIRBVHZKYOUJCV-HSZRJFAPSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 672.82, ALogP 8.95, HBA 5, HBD 1, PSA 47.04, QED 0.18
Compound (SMILES): COc1ccc(COc2nn(CCN(C(C)C)C(C)C)c3ccccc23)cc1
InChIKey: CTXLHWVBEFYFSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.52, ALogP 4.74, HBA 5, HBD 0, PSA 39.52, QED 0.54
Compound (SMILES): c1ccc2c(COc3nn(CCN4CCCC4)c4ccccc34)cccc2c1
InChIKey: CPGYXRHSZAOFEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 371.48, ALogP 4.86, HBA 4, HBD 0, PSA 30.29, QED 0.48
Compound (SMILES): c1ccc2c(COc3nn(CCN4CCCCC4)c4ccccc34)cccc2c1
InChIKey: JUBZXUXHZDJSBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 385.51, ALogP 5.25, HBA 4, HBD 0, PSA 30.29, QED 0.45
Compound (SMILES): c1ccc2cc(COc3nn(CCN4CCCCC4)c4ccccc34)ccc2c1
InChIKey: XGSMKAMHMWHCFH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.51, ALogP 5.25, HBA 4, HBD 0, PSA 30.29, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2CCN1CCCCC1
InChIKey: MSONOJVDYMPNLV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 430.51, ALogP 5.16, HBA 6, HBD 0, PSA 73.43, QED 0.3
Compound (SMILES): Nc1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2CCN1CCCCC1
InChIKey: BOMFDVKNDSZEQA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 400.53, ALogP 4.84, HBA 5, HBD 1, PSA 56.31, QED 0.47
Compound (SMILES): O=P(O)(O)C(O)(Cc1ccc(Cl)cc1)P(=O)(O)O
InChIKey: MLRLLSRGLQXHLC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Displacement of [32P]-labeled U5B/U5A DNA from HIV-1 integrase expressed in Escherichia coli in presence of Mg2+
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 316.57, ALogP 0.88, HBA 3, HBD 5, PSA 135.29, QED 0.52
Compound (SMILES): NC(Cc1ccc(Cl)c(Cl)c1)(P(=O)(O)O)P(=O)(O)O
InChIKey: RMSYQFMJHXZAPA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Non-competitive inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled U5B/U5A DNA as substrate after 1 hr by double-reciprocal plot analysis in presence of Mg2+
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.03, ALogP 1.5, HBA 3, HBD 5, PSA 141.08, QED 0.52
Compound (SMILES): COc1cc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1O
InChIKey: PEXVMHLARUAHNC-KAJCPDDVSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 364.25, ALogP 0.37, HBA 8, HBD 5, PSA 193.45, QED 0.24
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(OCC(=O)O)cc1)C(=O)O
InChIKey: BGOFVWMHMQISHB-NKUHCKNESA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4 R258A mutant
Measurement: EC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 347.26, ALogP 0.21, HBA 6, HBD 5, PSA 167.38, QED 0.39
Compound (SMILES): C[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccccc1)c1ccc(C(=O)O)cc1.Cl
InChIKey: FMJSLPJYTAKVLJ-CQVJSGDESA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]-PGE2 from human EP1 receptor expressed in recombinant HEK293 cell membranes after 90 mins by topcount scintillation counting analysis
Measurement: Ki > 17500 nM (pChEMBL 4.756999969482422)
Descriptors: MW 396.49, ALogP 3.5, HBA 4, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): Cc1ccc(C)c(NC(=O)CNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1
InChIKey: NOEHWVSISATFED-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.41, ALogP 1.65, HBA 5, HBD 3, PSA 121.27, QED 0.63
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccc(I)cc1)CC2
InChIKey: DMOZXVVVBNCPLW-PKLMIRHRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from high-affinity state of human dopamine D2L receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 3.79 nM (pChEMBL 8.420000076293945)
Descriptors: MW 395.24, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1cccc(I)c1)CC2
InChIKey: YQZZGWRXVUXVCC-PKLMIRHRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from high-affinity state of human dopamine D2L receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 395.24, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1I)CC2
InChIKey: HFCWEPPDBZXYEG-XFULWGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from low-affinity state of human dopamine D2S receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 395.24, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CN1CCN(c3ccc(I)cc3)CC1)CC2
InChIKey: FVHZJJVJUCEXMZ-FSRHSHDFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 450.32, ALogP 3.51, HBA 4, HBD 1, PSA 35.94, QED 0.73
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCCN1CCN(c3ccc(I)cc3)CC1)CC2
InChIKey: YNLXAVVGSZRKMZ-ZMBIFBSDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 493.39, ALogP 3.1, HBA 5, HBD 2, PSA 47.97, QED 0.48
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccc(OCCCCF)cc1)CC2
InChIKey: KUVBELKHWOCLLE-VEIFNGETSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from high-affinity state of human dopamine D2L receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 359.44, ALogP 4, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1OCCCCF)CC2
InChIKey: VVDXCOWMJWSXIU-FSRHSHDFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from low-affinity state of human dopamine D2L receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 359.44, ALogP 4, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCCN1CCN(c3ccc(OCCF)cc3)CC1)CC2
InChIKey: RZVJHWFWMXWRBD-GNAFDRTKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from high-affinity state of human dopamine D2L receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 6.67 nM (pChEMBL 8.180000305175781)
Descriptors: MW 429.54, ALogP 2.85, HBA 6, HBD 2, PSA 57.2, QED 0.6
Compound (SMILES): CCCCCCNC[C@H]1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: GCAJXYRTVDUMNQ-XFULWGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from low-affinity state of human dopamine D2L receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 263.38, ALogP 3.26, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 12.22 nM (pChEMBL 7.909999847412109)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): CCCCCCc1cc2ccc(Cl)cc2n1C(=O)CC(C)CC(=O)O
InChIKey: HIVUMAXJGBETMO-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins followed by 5-oxo-ETE addition measured after 1 min by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 363.88, ALogP 5.56, HBA 3, HBD 1, PSA 59.3, QED 0.59
Compound (SMILES): CCCCCCc1c(C(=O)CC(C)CC(=O)O)c2cc(Cl)ccc2n1C
InChIKey: XDSPQHGHALVRAI-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins followed by 5-oxo-ETE addition measured after 1 min by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 377.91, ALogP 5.64, HBA 3, HBD 1, PSA 59.3, QED 0.43
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C(CCC2CCNCC2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: QFGNPOOZZWIFBN-XMMISQBUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 528.7, ALogP 1.86, HBA 6, HBD 7, PSA 169.43, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: DEEHPLDVAKJVIC-RPWUZVMVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 523.63, ALogP 2.03, HBA 6, HBD 7, PSA 177.63, QED 0.16
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: CHAFCBBAYJKFNL-RPWUZVMVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 522.65, ALogP 1.91, HBA 6, HBD 7, PSA 183.42, QED 0.12
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C(Cc2ccc(CN)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: WQCBMVXDJHPOBD-IKOFQBKESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 536.68, ALogP 1.79, HBA 6, HBD 7, PSA 183.42, QED 0.14
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4[nH]3)cc2)cc1
InChIKey: SEDLGOVEDWWLEJ-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 532.65, ALogP 5.45, HBA 5, HBD 3, PSA 121.02, QED 0.26
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1c1ccc(O)cc1
InChIKey: YZVUEWHNJVXMMY-ZSOIEALJSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 345.4, ALogP 3.21, HBA 6, HBD 3, PSA 81, QED 0.44
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: AFQFTGMILSTZMM-IZZDOVSWSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.34, ALogP 4.34, HBA 5, HBD 1, PSA 102.45, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(O)c(O)c1
InChIKey: CUEWOYAEVHHUTJ-XVNBXDOJSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 285.25, ALogP 2.9, HBA 5, HBD 2, PSA 100.67, QED 0.3
Compound (SMILES): CNC(=O)Oc1c(Br)cc2sc(=O)oc2c1Br
InChIKey: CBMKMDVBNRIOAA-UHFFFAOYSA-N
Target: Cullin-4A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13619
Assay: Inhibition of GST-tagged CUL4A/Rbxl ubiquitin ligase activity (unknown origin) assessed as reduction in reconstituted DDB1 ubiquitination in presence of ubiquitin, El, E2 and DDB1 incubated for 1 hr by Western blotting analysis
Measurement: IC50 < 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 383.02, ALogP 3.1, HBA 5, HBD 1, PSA 68.54, QED 0.82
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1
InChIKey: QHXBWJSQXSYAGG-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of Jak2 in mouse BA/F3 cells expressing TEL-Jak2 assessed as inhibition of STAT5 phosphorylation by Western blotting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 353.37, ALogP 2.54, HBA 8, HBD 3, PSA 109.23, QED 0.51
Compound (SMILES): O=C(CC1Nc2cccc3cccc(c23)NC1=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: GXWFDGFJGOZXQP-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.37, ALogP 3.51, HBA 5, HBD 3, PSA 113.37, QED 0.48
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3cc(F)cc(F)c3[nH]2)c2ccc(Cl)cn2)c1
InChIKey: GQXQRBDIIIITDT-HHHXNRCGSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma using [3H]-CE/HDL after 10 mins
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 594.92, ALogP 7.86, HBA 4, HBD 2, PSA 62.83, QED 0.17
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3cc(F)ccc3[nH]2)c2ccc(Cl)cn2)c1
InChIKey: CLGKMSSPTGEPGJ-HHHXNRCGSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma using [3H]-CE/HDL after 10 mins
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 576.93, ALogP 7.72, HBA 4, HBD 2, PSA 62.83, QED 0.18
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3ccccc3[nH]2)c2ccc(Cl)cn2)c1
InChIKey: VOCAUMUELJMEHG-HHHXNRCGSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma using [3H]-CE/HDL after 10 mins
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 558.94, ALogP 7.59, HBA 4, HBD 2, PSA 62.83, QED 0.18
Compound (SMILES): Cc1sc(N[C@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)nc1C(F)(F)F
InChIKey: VXVXUOCSXHINSV-XMMPIXPASA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma using [3H]-CE/HDL after 10 mins
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 607.95, ALogP 8.49, HBA 5, HBD 1, PSA 47.04, QED 0.19
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc(C(F)(F)F)cs2)c2ccc(Cl)cn2)c1
InChIKey: CEQKVTUACFLLOZ-HSZRJFAPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma using [3H]-CE/HDL after 10 mins
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 593.93, ALogP 8.18, HBA 5, HBD 1, PSA 47.04, QED 0.2
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc(C(F)(F)F)c(Br)s2)c2ccc(Cl)cn2)c1
InChIKey: PIRBVHZKYOUJCV-HSZRJFAPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human whole plasma using [3H]-CE/HDL after 10 mins
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 672.82, ALogP 8.95, HBA 5, HBD 1, PSA 47.04, QED 0.18
Compound (SMILES): NC(Cc1ccc(Cl)c(Cl)c1)(P(=O)(O)O)P(=O)(O)O
InChIKey: RMSYQFMJHXZAPA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 GST-tagged integrase-His6-tagged LEDGF complex expressed in Escherichia coli BL21(DE3) using [32P]-labeled U5B/U5A DNA as substrate assessed as inhibition of 3'-processing reaction after 2 hrs by PAGE analysis in presence of Mn2+
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.03, ALogP 1.5, HBA 3, HBD 5, PSA 141.08, QED 0.52
Compound (SMILES): COc1cc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1O
InChIKey: PEXVMHLARUAHNC-KAJCPDDVSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at mGlu4 assessed as decrease in PF-induced presynaptic calcium amplitude in rat coronal slices by Fluo-4FF-AM dye based fluorescence assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.25, ALogP 0.37, HBA 8, HBD 5, PSA 193.45, QED 0.24
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(OCC(=O)O)cc1)C(=O)O
InChIKey: BGOFVWMHMQISHB-NKUHCKNESA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Agonist activity at wild type rat mGlu7
Measurement: EC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 347.26, ALogP 0.21, HBA 6, HBD 5, PSA 167.38, QED 0.39
Compound (SMILES): C[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccccc1)c1ccc(C(=O)O)cc1.Cl
InChIKey: FMJSLPJYTAKVLJ-CQVJSGDESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.49, ALogP 3.5, HBA 4, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccc(I)cc1)CC2
InChIKey: DMOZXVVVBNCPLW-PKLMIRHRSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 395.24, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1cccc(I)c1)CC2
InChIKey: YQZZGWRXVUXVCC-PKLMIRHRSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 395.24, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1I)CC2
InChIKey: HFCWEPPDBZXYEG-XFULWGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from low-affinity state of human dopamine D2L receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 395.24, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.78