lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)O
InChIKey: FNGWWCBQTADYCY-KKUMJFAQSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P09610
Assay: Inhibition of Syrian hamster HMGR
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 528.56, ALogP -2.87, HBA 8, HBD 7, PSA 237.33, QED 0.11
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(=O)NCC(=O)NCC(=O)O
InChIKey: JWBSOWVZSDHJSP-IOFRSVQKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 16940 nM (pChEMBL 4.769999980926514)
Descriptors: MW 534.57, ALogP -3.15, HBA 8, HBD 7, PSA 220.26, QED 0.14
Compound (SMILES): CCc1cc(-c2ccc3c(c2)CCC3=O)ccc1O
InChIKey: OSYADFWIZPMZMN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 expressed in intact human T47D cells after 30 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 252.31, ALogP 3.75, HBA 2, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)/C(C)=N/OCC(=O)NCCSSCCNC(=O)c3ccc(F)c(N=[N+]=[N-])c3)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)/C(C(=O)O)=C(\C)C(=O)O)C(C)C
InChIKey: QPXJXNMECJYHNR-HUNCDOBVSA-N
Target: Serine/threonine-protein phosphatase PP1-gamma catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P36873
Assay: Inhibition of PP1gamma by firefly bioluminescence assay
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 1155.42
Compound (SMILES): CCc1cc(-c2ccc3c(c2)CC(CC(=O)NCc2cccnc2)C3=O)ccc1O
InChIKey: LAQWQHUNZZCYEC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 expressed in intact human T47D cells after 30 mins
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 400.48, ALogP 4.08, HBA 4, HBD 2, PSA 79.29, QED 0.65
Compound (SMILES): O=C1CCc2cc(-c3ccc(O)cc3)ccc21
InChIKey: LJUYZMYGKCNPOZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 expressed in intact human T47D cells after 30 mins
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 224.26, ALogP 3.19, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): CCOc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2OC)CC1
InChIKey: RSUVPDKLBVYZSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 573.67, ALogP 4.15, HBA 8, HBD 1, PSA 88.93, QED 0.29
Compound (SMILES): COc1ccc(N2CCN(CCCC(=O)NCc3nc4cc(F)ccc4c(=O)n3-c3ccccc3)CC2)cc1
InChIKey: HLNFXVDRMXQLNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 529.62, ALogP 3.75, HBA 7, HBD 1, PSA 79.7, QED 0.36
Compound (SMILES): CC1(NC(=O)c2ccccc2-c2ccccc2)CCN(Cc2ccc3cc(F)ccc3c2)CC1
InChIKey: GWYXBOAOMUWHGP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 expressed in B300-19 cells assessed as inhibition of eotaxin-induced calcium influx
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 452.57, ALogP 6.43, HBA 2, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): Cc1ccc(N2CCN(CCCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)c(C)c1
InChIKey: DUCIPEMQHLCNBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 509.65, ALogP 4.22, HBA 6, HBD 1, PSA 70.47, QED 0.39
Compound (SMILES): Cc1cccc(N2CCN(CCCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)c1C
InChIKey: LSBYSFJBFKEHKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 509.65, ALogP 4.22, HBA 6, HBD 1, PSA 70.47, QED 0.39
Compound (SMILES): COc1cccc(N2CCN(CCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)c1
InChIKey: VZVXAXHVFDCNQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 497.6, ALogP 3.22, HBA 7, HBD 1, PSA 79.7, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2)CC1
InChIKey: QPKHVVGQRZCCJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 497.6, ALogP 3.22, HBA 7, HBD 1, PSA 79.7, QED 0.4
Compound (SMILES): COc1cc(Nc2nn3c(NC[C@H](C)O)cc(C)nc3c2C(N)=O)cc(OC)c1
InChIKey: PUZQNHIKVGEZQQ-NSHDSACASA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human cSrc
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 400.44, ALogP 1.69, HBA 9, HBD 4, PSA 136.03, QED 0.45
Compound (SMILES): COc1cc(Nc2nn3c(N[C@@H](C)CO)cc(C)nc3c2C(N)=O)cc(OC)c1
InChIKey: OAVUCEMQOYBXFV-NSHDSACASA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human cSrc
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 400.44, ALogP 1.69, HBA 9, HBD 4, PSA 136.03, QED 0.45
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)COc2ccc3c(c2)cc(C(=O)O)n3CCN(C)C)cc1
InChIKey: VAZLSBGMWRUGJO-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human platelet cPLA2-alpha activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.66, ALogP 5.83, HBA 6, HBD 1, PSA 81, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)O
InChIKey: SKODABHETMRRBC-IHRRRGAJSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P09610
Assay: Inhibition of Syrian hamster HMGR
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 514.54, ALogP -3.26, HBA 8, HBD 7, PSA 237.33, QED 0.12
Compound (SMILES): CC(=O)c1ccc2c(c1)Cc1cc(O)ccc1-2
InChIKey: SJBPLTYPSNOGEE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 expressed in intact human T47D cells after 30 mins
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 224.26, ALogP 3.17, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CCc1cc(-c2ccc(O)cc2)ccc1C(C)=O
InChIKey: SLNOXILUNDRXKF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 expressed in intact human T47D cells after 30 mins
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 240.3, ALogP 3.82, HBA 2, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CCCCNC(=O)NC1CCOC1=O
InChIKey: GBDAILLUNRESCX-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at LuxR in Vibrio fischeri assessed as inhibition of N-3-oxos-hexanoyl-L-homoserine lactone induced luminescence
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 200.24, ALogP 0.4, HBA 3, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)/C(C)=N\OCC(=O)NCCSSCCNC(=O)c3ccc(F)c(N=[N+]=[N-])c3)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)/C(C(=O)O)=C(\C)C(=O)O)C(C)C
InChIKey: QPXJXNMECJYHNR-VNIXLMGGSA-N
Target: Serine/threonine-protein phosphatase PP1-gamma catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P36873
Assay: Inhibition of PP1gamma by firefly bioluminescence assay
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1155.42
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2OC)CC1
InChIKey: QPWKDTOBYIPWAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 559.64, ALogP 3.76, HBA 8, HBD 1, PSA 88.93, QED 0.32
Compound (SMILES): COc1cccc(N2CCN(CCCC(=O)NCc3nc4cc(F)ccc4c(=O)n3-c3ccccc3)CC2)c1
InChIKey: IFFVPSFNFYNSFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.62, ALogP 3.75, HBA 7, HBD 1, PSA 79.7, QED 0.36
Compound (SMILES): CCOc1ccccc1N1CCN(CCCC(=O)NCc2nc3cc(F)ccc3c(=O)n2-c2ccccc2OC)CC1
InChIKey: JZIIWAIHAZRLQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 573.67, ALogP 4.15, HBA 8, HBD 1, PSA 88.93, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)NCc2nc3cc(F)ccc3c(=O)n2-c2ccccc2)CC1
InChIKey: MQLHYMHUQCHUNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 529.62, ALogP 3.75, HBA 7, HBD 1, PSA 79.7, QED 0.36
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)NCc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: DQDCPCBHMSWWKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 550.49, ALogP 4.91, HBA 6, HBD 1, PSA 70.47, QED 0.34
Compound (SMILES): CN(C(=O)c1ccccc1)C1CCN(Cc2ccc3cc(F)ccc3c2)CC1
InChIKey: PJFNGXMYVBZEKR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 expressed in B300-19 cells assessed as inhibition of eotaxin-induced calcium influx
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 376.48, ALogP 4.72, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)NCc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: KXKWLPKPCDWCJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 516.05, ALogP 4.26, HBA 6, HBD 1, PSA 70.47, QED 0.38
Compound (SMILES): O=C(Nc1ccccc1)C1CCN(Cc2ccc3cc(F)ccc3c2)CC1
InChIKey: KIBJRAQKTXFONV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 expressed in B300-19 cells assessed as inhibition of eotaxin-induced calcium influx
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 362.45, ALogP 4.83, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): Cc1ccc(N2CCN(CCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)cc1C
InChIKey: NAMNOFGNKOBCKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 495.63, ALogP 3.83, HBA 6, HBD 1, PSA 70.47, QED 0.42
Compound (SMILES): COc1cc(Nc2nn3c(NC[C@@H](C)O)cc(C)nc3c2C(N)=O)cc(OC)c1
InChIKey: PUZQNHIKVGEZQQ-LLVKDONJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human cSrc
Measurement: IC50 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 400.44, ALogP 1.69, HBA 9, HBD 4, PSA 136.03, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1O)c1ccc(Oc2cccc(C(=O)Nc3ccccc3O)c2)cc1
InChIKey: ARMUMDQSBHKWPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.46, ALogP 5.39, HBA 5, HBD 4, PSA 107.89, QED 0.3
Compound (SMILES): C=CCN1C[C@@H]2[C@@H](c3ccccc3)CC[C@H]1CN2Cc1ccc(C(=O)N(CC)CC)cc1
InChIKey: NHSCFHJJYJIBGA-OYUWMTPXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 431.62, ALogP 4.79, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): CC(C)=CCC/C(C)=C\CC(P(=O)(O)O)P(=O)(O)O
InChIKey: HMRLDZHPNDPQNS-YFHOEESVSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant GGDPS expressed in BL21 gold bacteria
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 312.24, ALogP 2.75, HBA 2, HBD 4, PSA 115.06, QED 0.42
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)COc2ccc3c(c2)cc(C(=O)O)n3CCCCCC(=O)O)cc1
InChIKey: VBZUXBDEBKCFMN-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human platelet cPLA2-alpha activity
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 551.68, ALogP 6.91, HBA 6, HBD 2, PSA 115.06, QED 0.15
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)COc2ccc3c(c2)cc(C(=O)O)n3Cc2ccc(C(=O)O)cc2)cc1
InChIKey: QGPDCVQTUBEOEX-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human platelet cPLA2-alpha activity
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 571.67, ALogP 7.02, HBA 6, HBD 2, PSA 115.06, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)[C@@H](C)O
InChIKey: FYPRIKVHHVQETD-COJSNBRMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 19430 nM (pChEMBL 4.710000038146973)
Descriptors: MW 500.55, ALogP -3.35, HBA 8, HBD 7, PSA 220.26, QED 0.13
Compound (SMILES): CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)/C(C)=N/OCC(=O)NCCCNC(=O)c3ccc(F)c(N=[N+]=[N-])c3)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)/C(C(=O)O)=C(\C)C(=O)O)C(C)C
InChIKey: OEOCEZSDAQGMHT-WMLLFQIWSA-N
Target: Serine/threonine-protein phosphatase PP1-gamma catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P36873
Assay: Inhibition of PP1gamma by firefly bioluminescence assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1077.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(F)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: HREKBPJJOGCVRC-RPZXMPESSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P09610
Assay: Inhibition of Syrian hamster HMGR
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 482.51, ALogP -0.22, HBA 6, HBD 6, PSA 187.92, QED 0.22
Compound (SMILES): O=C1OCCC1NS(=O)(=O)NCCCc1ccccc1
InChIKey: IQLVJMAVVKCRBL-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at LuxR in Vibrio fischeri assessed as inhibition of N-3-oxos-hexanoyl-L-homoserine lactone induced luminescence
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 298.36, ALogP 0.36, HBA 4, HBD 2, PSA 84.5, QED 0.56
Compound (SMILES): O=C1OCCC1NS(=O)(=O)NCCCCc1ccccc1
InChIKey: UHGKYKJGVGTZKW-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at LuxR in Vibrio fischeri assessed as inhibition of N-3-oxos-hexanoyl-L-homoserine lactone induced luminescence
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 312.39, ALogP 0.75, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): CC(=O)c1ccc(-c2ccc(O)cc2C)cc1
InChIKey: LCYUXGBWDZZWJJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 expressed in intact human T47D cells after 30 mins
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 226.28, ALogP 3.57, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): CCOc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2OC)CC1
InChIKey: RKEZUNCPEUVRKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 555.68, ALogP 4.01, HBA 8, HBD 1, PSA 88.93, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2OC)CC1
InChIKey: JOOWHUOUYYERSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 541.65, ALogP 3.62, HBA 8, HBD 1, PSA 88.93, QED 0.33
Compound (SMILES): Cc1ccc(N2CCN(CCCC(=O)NCc3nc4cc(F)ccc4c(=O)n3-c3ccccc3)CC2)cc1C
InChIKey: BREVJYOVIPNEBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 527.64, ALogP 4.36, HBA 6, HBD 1, PSA 70.47, QED 0.37
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCC(=O)NCc3nc4cc(F)ccc4c(=O)n3-c3ccccc3)CC2)c1
InChIKey: YZIALPZCOMNADK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 527.64, ALogP 4.36, HBA 6, HBD 1, PSA 70.47, QED 0.37
Compound (SMILES): O=C(CCCN1CCN(c2cccc(Cl)c2)CC1)NCc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: SVMFKEXNPVILOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 516.05, ALogP 4.26, HBA 6, HBD 1, PSA 70.47, QED 0.38
Compound (SMILES): O=C(CCCN1CCN(c2ccccc2Cl)CC1)NCc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: ZRBUUINYBXDNLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 516.05, ALogP 4.26, HBA 6, HBD 1, PSA 70.47, QED 0.38
Compound (SMILES): Cc1ccc(N2CCN(CCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)c(C)c1
InChIKey: SDXSOOAJEHVFAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 495.63, ALogP 3.83, HBA 6, HBD 1, PSA 70.47, QED 0.42
Compound (SMILES): O=S(=O)(NC1CCN(Cc2ccc3cc(F)ccc3c2)CC1)c1ccccc1
InChIKey: RFMGBTLWCRLFSG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 expressed in B300-19 cells assessed as inhibition of eotaxin-induced calcium influx
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 398.5, ALogP 3.92, HBA 3, HBD 1, PSA 49.41, QED 0.71
Compound (SMILES): C=CCN1C[C@@H]2[C@H](c3ccccc3)CC[C@H]1CN2Cc1ccc(C(=O)N(CC)CC)cc1
InChIKey: NHSCFHJJYJIBGA-GMQQYTKMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 431.62, ALogP 4.79, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): Oc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1
InChIKey: WXHYWPFNNWXWSR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.36, ALogP 4.45, HBA 5, HBD 3, PSA 78.27, QED 0.52
Compound (SMILES): CCCN1C[C@@H]2[C@H](c3ccccc3)CC[C@H]1CN2Cc1ccc(C(=O)N(CC)CC)cc1
InChIKey: YNPJXHDZWVQOGL-GMQQYTKMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 433.64, ALogP 5.01, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): C/C(=C/C(=O)c1ccccc1)N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: GGUVRMBIEPYOKL-WMVCGJOFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human GAL4-tagged PPARalpha chimeric receptor expressed in HEK cells by transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 510.59, ALogP 5.64, HBA 6, HBD 2, PSA 101.66, QED 0.19
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C\CC(P(=O)(O)O)P(=O)(O)O
InChIKey: QBAOBDKNTDWTHR-PVMFERMNSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant GGDPS expressed in BL21 gold bacteria
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.36, ALogP 4.48, HBA 2, HBD 4, PSA 115.06, QED 0.33
Compound (SMILES): CC(C)=CCC/C(C)=C\CC/C(C)=C\CC(P(=O)(O)O)P(=O)(O)O
InChIKey: QBAOBDKNTDWTHR-FBXUGWQNSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant GGDPS expressed in BL21 gold bacteria
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 380.36, ALogP 4.48, HBA 2, HBD 4, PSA 115.06, QED 0.33
Compound (SMILES): CC(C)=CCC/C(C)=C\CC/C(C)=C/CC(P(=O)(O)O)P(=O)(O)O
InChIKey: QBAOBDKNTDWTHR-GNESMGCMSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant GGDPS expressed in BL21 gold bacteria
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 380.36, ALogP 4.48, HBA 2, HBD 4, PSA 115.06, QED 0.33
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)COc2ccc3c(c2)cc(C(=O)O)n3CC(=O)O)cc1
InChIKey: SWALSXUCDZPJJX-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human platelet cPLA2-alpha activity
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 495.57, ALogP 5.35, HBA 6, HBD 2, PSA 115.06, QED 0.26
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)COc2ccc3c(c2)cc(C(=O)O)n3CCCC(=O)O)cc1
InChIKey: XAQCIWGNLDLTPI-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human platelet cPLA2-alpha activity
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 523.63, ALogP 6.13, HBA 6, HBD 2, PSA 115.06, QED 0.19
Compound (SMILES): CCc1cc(-c2ccc(C(C)=O)cc2)ccc1O
InChIKey: XXOYBRWXDUFYCE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 expressed in intact human T47D cells after 30 mins
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 240.3, ALogP 3.82, HBA 2, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)/C(C)=N/OCC(=O)NCCNC(=O)c3ccc(F)c(N=[N+]=[N-])c3)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)/C(C(=O)O)=C(\C)C(=O)O)C(C)C
InChIKey: YMANHMDATOFWOK-GKXBKLBUSA-N
Target: Serine/threonine-protein phosphatase PP1-gamma catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P36873
Assay: Inhibition of PP1gamma by firefly bioluminescence assay
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 1063.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: SHWFXGMTARJGLX-MBGYTDRXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P09610
Assay: Inhibition of Syrian hamster HMGR
Measurement: IC50 = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 464.52, ALogP -0.36, HBA 6, HBD 6, PSA 187.92, QED 0.23
Compound (SMILES): O=C1OCCC1NS(=O)(=O)NCCc1ccccc1
InChIKey: QZFKOAZSAYDLCC-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at LuxR in Vibrio fischeri assessed as inhibition of N-3-oxos-hexanoyl-L-homoserine lactone induced luminescence
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 284.34, ALogP -0.03, HBA 4, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): CC(=O)c1ccc(N2CCN(CCCC(=O)NCc3nc4ccc(F)cc4c(=O)n3-c3ccccc3)CC2)cc1
InChIKey: CTBSZTFABZCLNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 541.63, ALogP 3.95, HBA 7, HBD 1, PSA 87.54, QED 0.32
Compound (SMILES): O=C1OCCC1NS(=O)(=O)NCc1ccccc1
InChIKey: BRXAIQXOZHPCEA-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at LuxR in Vibrio fischeri assessed as inhibition of N-3-oxos-hexanoyl-L-homoserine lactone induced luminescence
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 270.31, ALogP -0.07, HBA 4, HBD 2, PSA 84.5, QED 0.73
Compound (SMILES): Cc1ccc(N2CCN(CCCC(=O)NCc3nc4cc(F)ccc4c(=O)n3-c3ccccc3)CC2)c(C)c1
InChIKey: GBOSKCRKLIFQFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 527.64, ALogP 4.36, HBA 6, HBD 1, PSA 70.47, QED 0.37
Compound (SMILES): O=C(CCCN1CCN(c2ccc(F)cc2)CC1)NCc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: LDRLIZFDLBKXLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 499.59, ALogP 3.74, HBA 6, HBD 1, PSA 70.47, QED 0.4
Compound (SMILES): Fc1ccc2cc(CN3CCC(NCc4ccccc4)CC3)ccc2c1
InChIKey: OHGPALNUHJEHDY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 expressed in B300-19 cells assessed as inhibition of eotaxin-induced calcium influx
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 348.46, ALogP 4.73, HBA 2, HBD 1, PSA 15.27, QED 0.72
Compound (SMILES): Cc1cccc(N2CCN(CCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)c1C
InChIKey: RHGFUVPBEKINNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 495.63, ALogP 3.83, HBA 6, HBD 1, PSA 70.47, QED 0.42
Compound (SMILES): C=CCN1C[C@H]2C(c3ccccc3)=CC[C@@H]1CN2Cc1ccc(C(=O)N(CC)CC)cc1
InChIKey: ZFAQQXRBRPIUKC-VPUSJEBWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphine 2 from human delta opioid receptor expressed in CHOK1 cells
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 429.61, ALogP 4.7, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): CCN(CC)c1ccc2nc3c4cc(OCCCC(=O)O)ccc4c(=O)cc-3oc2c1
InChIKey: JQFPIXQCNKMBQH-UHFFFAOYSA-N
Target: Sterol carrier protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P22307
Assay: Binding affinity to site 1 of human mature SCP2
Measurement: Kd = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 420.47, ALogP 4.54, HBA 6, HBD 1, PSA 92.87, QED 0.25
Compound (SMILES): C=CCN1C[C@@H]2C(c3ccccc3)=CC[C@H]1CN2Cc1ccc(C(=O)N(CC)CC)cc1
InChIKey: ZFAQQXRBRPIUKC-AHKZPQOWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 429.61, ALogP 4.7, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): CC(C)=CCC/C(C)=C\CC(C/C=C(\C)CCC=C(C)C)(P(=O)(O)O)P(=O)(O)O
InChIKey: SQERRIVHBWCION-LRVMPXQBSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant GGDPS expressed in BL21 gold bacteria
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 448.48, ALogP 6.2, HBA 2, HBD 4, PSA 115.06, QED 0.21
Compound (SMILES): CC(C)=CCC/C(C)=C\CC(C/C=C(/C)CCC=C(C)C)(P(=O)(O)O)P(=O)(O)O
InChIKey: SQERRIVHBWCION-AXPXABNXSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant GGDPS expressed in BL21 gold bacteria
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 448.48, ALogP 6.2, HBA 2, HBD 4, PSA 115.06, QED 0.21
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)COc2ccc3c(c2)cc(C(=O)O)n3Cc2ccccc2)cc1
InChIKey: NKILKBZMDDOPSR-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human platelet cPLA2-alpha activity
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 527.66, ALogP 7.32, HBA 5, HBD 1, PSA 77.76, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: MPMKLCJBYXJDSM-RPZXMPESSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 41210 nM (pChEMBL 4.380000114440918)
Descriptors: MW 480.52, ALogP -0.66, HBA 7, HBD 7, PSA 208.15, QED 0.19
Compound (SMILES): CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)/C(C)=N\OCC(=O)NCCNC(=O)c3ccc(F)c(N=[N+]=[N-])c3)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)/C(C(=O)O)=C(\C)C(=O)O)C(C)C
InChIKey: YMANHMDATOFWOK-KXJYBRAHSA-N
Target: Serine/threonine-protein phosphatase PP1-gamma catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P36873
Assay: Inhibition of PP1gamma by firefly bioluminescence assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 1063.23
Compound (SMILES): CCCCCCCCNS(=O)(=O)NC1CCOC1=O
InChIKey: ROLJQVHWYDKSAF-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at LuxR in Vibrio fischeri assessed as inhibition of N-3-oxos-hexanoyl-L-homoserine lactone induced luminescence
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 292.4, ALogP 1.09, HBA 4, HBD 2, PSA 84.5, QED 0.47
Compound (SMILES): CC(=O)c1ccc(-c2ccc(O)cc2)cc1
InChIKey: DXXRWDCBHNIVBQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 expressed in intact human T47D cells after 30 mins
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 212.25, ALogP 3.26, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): CCCCCCCCCCNS(=O)(=O)NC1CCOC1=O
InChIKey: SHDYDXDTFBAXIW-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at LuxR in Vibrio fischeri assessed as inhibition of N-3-oxos-hexanoyl-L-homoserine lactone induced luminescence
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 320.46, ALogP 1.87, HBA 4, HBD 2, PSA 84.5, QED 0.42
Compound (SMILES): O=C(CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)NCc1nc2ccc(F)cc2c(=O)n1-c1ccccc1
InChIKey: AIOWACZADLHDLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 567.59, ALogP 4.76, HBA 6, HBD 1, PSA 70.47, QED 0.31
Compound (SMILES): CCCCCCNS(=O)(=O)NC1CCOC1=O
InChIKey: GHCCVVKITBJJJH-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at LuxR in Vibrio fischeri assessed as inhibition of N-3-oxos-hexanoyl-L-homoserine lactone induced luminescence
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 264.35, ALogP 0.31, HBA 4, HBD 2, PSA 84.5, QED 0.49
Compound (SMILES): CCOc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2)CC1
InChIKey: KOJCGDRJEPIJRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 543.64, ALogP 4.14, HBA 7, HBD 1, PSA 79.7, QED 0.32
Compound (SMILES): Cc1cccc(N2CCN(CCCC(=O)NCc3nc4cc(F)ccc4c(=O)n3-c3ccccc3)CC2)c1C
InChIKey: JLBUARJMJJDHRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 527.64, ALogP 4.36, HBA 6, HBD 1, PSA 70.47, QED 0.37
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)NCc1nc2cc(F)ccc2c(=O)n1-c1ccccc1
InChIKey: YMKNGMZECOSVRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 568.48, ALogP 5.05, HBA 6, HBD 1, PSA 70.47, QED 0.32
Compound (SMILES): O=C(CCCN1CCN(c2ccccc2F)CC1)NCc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: ATMPVQBQLBUPIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 499.59, ALogP 3.74, HBA 6, HBD 1, PSA 70.47, QED 0.4
Compound (SMILES): O=C(CCCN1CCN(c2ccccc2)CC1)NCc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: ZRRJLPIGOHHBJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 481.6, ALogP 3.6, HBA 6, HBD 1, PSA 70.47, QED 0.42
Compound (SMILES): Cc1ccc(N2CCN(CCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)cc1
InChIKey: DXLPXQOMFQCHQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 481.6, ALogP 3.52, HBA 6, HBD 1, PSA 70.47, QED 0.44
Compound (SMILES): CC(C)Cn1nc2c(n1)C(=O)c1cnncc1C2=O
InChIKey: PCUUECDOHPWNCN-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human recombinant topoisomerase 2 by decatenation assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 257.25, ALogP 0.5, HBA 7, HBD 0, PSA 90.63, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIKey: HMJSBVCDPKODEX-NXZHAISVSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 396.44, ALogP 3.98, HBA 6, HBD 0, PSA 71.06, QED 0.45
Compound (SMILES): CC(C)=CCC/C(C)=C/CC(CC=C(C)C)(P(=O)(O)O)P(=O)(O)O
InChIKey: FNYHAYNWVHCDNF-XNTDXEJSSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant GGDPS expressed in BL21 gold bacteria
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 380.36, ALogP 4.48, HBA 2, HBD 4, PSA 115.06, QED 0.35
Compound (SMILES): CC(C)=CCC/C(C)=C\CC(CC=C(C)C)(P(=O)(O)O)P(=O)(O)O
InChIKey: FNYHAYNWVHCDNF-GDNBJRDFSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GST-tagged human recombinant GGDPS expressed in BL21 gold bacteria
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 380.36, ALogP 4.48, HBA 2, HBD 4, PSA 115.06, QED 0.35
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)COc2ccc3c(c2)cc(C(=O)O)n3CCCCCC)cc1
InChIKey: NZZNKBBZYUMKID-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human platelet cPLA2-alpha activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.7, ALogP 7.85, HBA 5, HBD 1, PSA 77.76, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
InChIKey: SZNGISRDKLUUNN-YLXLXVFQSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P09610
Assay: Inhibition of Syrian hamster HMGR
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 430.5, ALogP -0.56, HBA 6, HBD 6, PSA 187.92, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: ZEDFYFVAXSGTGU-RPZXMPESSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 44810 nM (pChEMBL 4.349999904632568)
Descriptors: MW 480.52, ALogP -0.66, HBA 7, HBD 7, PSA 208.15, QED 0.19
Compound (SMILES): CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@@H](CC(=O)NCc3cccnc3)C[C@@H]12
InChIKey: NUVJNTKMOQNMCM-NZRQHWDYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human recombinant 17beta-HSD1 expressed in HEK293 cell lysate assessed as conversion of radiolabeled estrone to estradiol
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 446.59, ALogP 4.71, HBA 4, HBD 2, PSA 79.29, QED 0.7
Compound (SMILES): CCCCNS(=O)(=O)NC1CCOC1=O
InChIKey: YZPGBIDAMFVAER-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at LuxR in Vibrio fischeri assessed as inhibition of N-3-oxos-hexanoyl-L-homoserine lactone induced luminescence
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 236.29, ALogP -0.47, HBA 4, HBD 2, PSA 84.5, QED 0.48
Compound (SMILES): CCCCCNS(=O)(=O)NC1CCOC1=O
InChIKey: NXEYAFLTYHNYBO-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at LuxR in Vibrio fischeri assessed as inhibition of N-3-oxos-hexanoyl-L-homoserine lactone induced luminescence
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 250.32, ALogP -0.08, HBA 4, HBD 2, PSA 84.5, QED 0.49
Compound (SMILES): COc1cc(C2(C(F)(F)F)N=N2)ccc1C(=O)NCCNC(=O)CO/N=C(\C)[C@@H](C)CC[C@@H]1O[C@@]2(CC[C@H]1C)CC[C@H](C)[C@H]([C@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](OC)[C@H](OC(=O)C[C@@H](O)/C(C(=O)O)=C(\C)C(=O)O)C(C)C)O2
InChIKey: NDTAHHLGUHLZPL-FRVRPJMTSA-N
Target: Serine/threonine-protein phosphatase PP1-gamma catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P36873
Assay: Inhibition of PP1gamma by firefly bioluminescence assay
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 1142.27
Compound (SMILES): COc1ccc(N2CCN(CCCC(=O)NCc3nc4ccc(F)cc4c(=O)n3-c3ccccc3)CC2)cc1
InChIKey: DZGNCJIWJYJQFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 529.62, ALogP 3.75, HBA 7, HBD 1, PSA 79.7, QED 0.36
Compound (SMILES): COc1cccc(N2CCN(CCCC(=O)NCc3nc4ccc(F)cc4c(=O)n3-c3ccccc3)CC2)c1
InChIKey: DJYYNXXDNBRVTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 529.62, ALogP 3.75, HBA 7, HBD 1, PSA 79.7, QED 0.36
Compound (SMILES): O=C(NC1CCN(C/C=C/c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: DRDSYHJROZDIBB-SNAWJCMRSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 expressed in B300-19 cells assessed as inhibition of eotaxin-induced calcium influx
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 338.43, ALogP 3.73, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): O=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)NCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIKey: GJPZIFXARVZLML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 530.56, ALogP 3.26, HBA 8, HBD 1, PSA 113.61, QED 0.27
Compound (SMILES): CC(C)Cn1nnc2c1C(=O)c1cnncc1C2=O
InChIKey: QOVAUBWYDGPSKT-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human recombinant topoisomerase 2 by decatenation assay
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 257.25, ALogP 0.5, HBA 7, HBD 0, PSA 90.63, QED 0.66
Compound (SMILES): COc1cc(C=C(C(=O)/C=C/c2ccc(O)c(OC)c2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: UBAXBJGMRVTJRB-LUZURFALSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant His-tagged glyoxalase 1 expressed in Escherichia coli BL21 (DE3) preincubated for 20 mins by Dixon plot analysis
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 502.52, ALogP 4.78, HBA 8, HBD 3, PSA 122.52, QED 0.21
Compound (SMILES): CC(C)n1nc2c(n1)C(=O)c1cnncc1C2=O
InChIKey: OGGJXGGVMPYMPS-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human recombinant topoisomerase 2 by decatenation assay
Measurement: IC50 = 54500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 243.23, ALogP 0.42, HBA 7, HBD 0, PSA 90.63, QED 0.61
Compound (SMILES): COc1cc(/C=C/C(=O)C(=Cc2ccc(O)cc2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: PNCPVSYJULULSS-YDWXAUTNSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-Synuclein (unknown origin) aggregation incubated for 72 hrs by ThT-based fluorescence analysis
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 472.49, ALogP 4.77, HBA 7, HBD 3, PSA 113.29, QED 0.23
Compound (SMILES): CC(C)=CCC(CC=C(C)C)(P(=O)(O)O)P(=O)(O)O
InChIKey: RVXKJZPVVOOYLJ-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GST-tagged human recombinant GGDPS expressed in BL21 gold bacteria
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.24, ALogP 2.75, HBA 2, HBD 4, PSA 115.06, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
InChIKey: WLJWJOQWLPAHIE-YLXLXVFQSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 75230 nM (pChEMBL 4.119999885559082)
Descriptors: MW 430.5, ALogP -0.56, HBA 6, HBD 6, PSA 187.92, QED 0.22
Compound (SMILES): CN(C)C[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@H]4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KPHJNBVLBNSCSL-OAXCLTTPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT1MF-2 cells
Measurement: Ki = 11716 nM (pChEMBL 4.929999828338623)
Descriptors: MW 388.47, ALogP 0.61, HBA 9, HBD 3, PSA 108.56, QED 0.68
Compound (SMILES): COc1ccc(O[C@@H]2CCN(c3ncnc4cc(OC)c(OC)cc34)C2)cc1OC
InChIKey: LEVUGPXUDZVOIL-OAHLLOKOSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A transfected in Sf9 cells by SPA
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 411.46, ALogP 3.32, HBA 8, HBD 0, PSA 75.17, QED 0.59
Compound (SMILES): COc1cc(C2(C(F)(F)F)N=N2)ccc1C(=O)NCCNC(=O)CO/N=C(/C)[C@@H](C)CC[C@@H]1O[C@@]2(CC[C@H]1C)CC[C@H](C)[C@H]([C@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](OC)[C@H](OC(=O)C[C@@H](O)/C(C(=O)O)=C(\C)C(=O)O)C(C)C)O2
InChIKey: NDTAHHLGUHLZPL-MHDKZYLSSA-N
Target: Serine/threonine-protein phosphatase PP1-gamma catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P36873
Assay: Inhibition of PP1gamma by firefly bioluminescence assay
Measurement: Ki = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1142.27
Compound (SMILES): Cc1cccnc1C#Cc1ccc(S(C)(=O)=O)cc1
InChIKey: NZHNYRIYMSYVMQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.34, ALogP 2.19, HBA 3, HBD 0, PSA 47.03, QED 0.75
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C\CC(C/C=C(\C)CCC=C(C)C)(P(=O)(O)O)P(=O)(O)O
InChIKey: CURJGMZOEBUTAS-ZLIRQAPQSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GST-tagged human recombinant GGDPS expressed in BL21 gold bacteria
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 516.6, ALogP 7.93, HBA 2, HBD 4, PSA 115.06, QED 0.13
Compound (SMILES): O=C1NC(=O)C(Cc2cc(I)c(Oc3ccc(O)c(C4CC4)c3)c(I)c2)N1
InChIKey: HFNOBCLNQQFRAY-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]T3 from human TRalpha receptor
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 590.15, ALogP 4.02, HBA 4, HBD 3, PSA 87.66, QED 0.36
Compound (SMILES): O=C1NC(=O)C(Cc2cc(I)c(Oc3ccc(O)cc3)c(I)c2)N1
InChIKey: HRXNUIDRDQCOBI-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]T3 from human TRalpha receptor
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 550.09, ALogP 3.14, HBA 4, HBD 3, PSA 87.66, QED 0.4
Compound (SMILES): COC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)CCCCCCCC(=O)NO
InChIKey: LPSYBPXEZGCRHK-INIZCTEOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4QQW4
Assay: Inhibition of HDAC1 in rat liver extract
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 443.34, ALogP 2.89, HBA 5, HBD 3, PSA 104.73, QED 0.2