lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc(N(CCc2ccc(Cl)cc2)C(=O)c2csc3ccccc23)cn1
InChIKey: SZWKARYDIUMUAG-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.93, ALogP 5.42, HBA 4, HBD 1, PSA 59.22, QED 0.48
Compound (SMILES): O=C(c1csc2ccccc12)N(CCc1ccc(Cl)cc1)C1CCOCC1
InChIKey: HRQBIRDPSWCMPT-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.94, ALogP 5.42, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): O=C(c1csc2ccccc12)N(CCc1ccc(Cl)cc1)C1CCCCC1
InChIKey: VNRUWTLGILRVDN-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 397.97, ALogP 6.57, HBA 2, HBD 0, PSA 20.31, QED 0.48
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2csc3ccccc23)[nH]1
InChIKey: JZUGAVWOEVAHTA-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 466.65, ALogP 5.33, HBA 5, HBD 2, PSA 78.09, QED 0.4
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(C(C)(C)C)[nH]1
InChIKey: NIHGQTGTIMXJHE-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 390.57, ALogP 3.75, HBA 4, HBD 2, PSA 78.09, QED 0.63
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1nc(C)c(-c2ccccc2)[nH]1
InChIKey: XTAZADVDKLCIPI-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 424.59, ALogP 4.42, HBA 4, HBD 2, PSA 78.09, QED 0.55
Compound (SMILES): COc1ccc(OCCN(CC(=O)NCc2ccccc2)Cc2ccc(F)cc2)cc1OC
InChIKey: RUWQDQCSWXDKCM-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK293 cells assessed as inhibition of human orexin-A-stimulated calcium release by FLIPR assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 452.53, ALogP 4.04, HBA 5, HBD 1, PSA 60.03, QED 0.45
Compound (SMILES): COc1ccc(OCCN(CC(=O)NCc2ccccc2)Cc2ccc(F)c(F)c2)cc1OC
InChIKey: RDXCKOPSQQRRED-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK293 cells assessed as inhibition of human orexin-A-stimulated calcium release by FLIPR assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 470.52, ALogP 4.18, HBA 5, HBD 1, PSA 60.03, QED 0.43
Compound (SMILES): COc1ccc(OCCN(CC(=O)NCc2ccccc2)Cc2cccs2)cc1OC
InChIKey: OGAACWFMUVJUEG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK293 cells assessed as inhibition of human orexin-A-stimulated calcium release by FLIPR assay
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 440.57, ALogP 3.96, HBA 6, HBD 1, PSA 60.03, QED 0.46
Compound (SMILES): COc1ccc(OCCN(CC(=O)NCc2ccccc2Cl)Cc2ccccc2)cc1OC
InChIKey: YSJWIJFFLBQVJN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK293 cells assessed as inhibition of human orexin-A-stimulated calcium release by FLIPR assay
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 468.98, ALogP 4.55, HBA 5, HBD 1, PSA 60.03, QED 0.42
Compound (SMILES): Fc1ccc(-c2nn3c(OCC(F)(F)F)cccc3c2-c2ccncc2)cc1
InChIKey: MUJSVAMMIKEZPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-fused p38alpha expressed in Escherichia coli
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 387.34, ALogP 5.14, HBA 4, HBD 0, PSA 39.42, QED 0.46
Compound (SMILES): COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(CN(C)C3CCCCC3)ccc21
InChIKey: CQCKNCKQMQAWLH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.59, ALogP 4.96, HBA 6, HBD 1, PSA 83.18, QED 0.46
Compound (SMILES): COCCCn1c(NC(=O)c2cccc(Br)c2)nc2cc(CN(C)C3CCCCC3)ccc21
InChIKey: ACVANEVBTQGRLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 513.48, ALogP 5.85, HBA 5, HBD 1, PSA 59.39, QED 0.36
Compound (SMILES): COCCCn1c(NC(=O)c2ccno2)nc2cc(CN(C)C3CCCCC3)ccc21
InChIKey: BWFHAYMCXKIPLB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 425.53, ALogP 4.08, HBA 7, HBD 1, PSA 85.42, QED 0.52
Compound (SMILES): COCCCn1c(NC(=O)c2ccncc2)nc2cc(CN(C)C3CCCCC3)ccc21
InChIKey: UURMCYJPHSBSCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 435.57, ALogP 4.48, HBA 6, HBD 1, PSA 72.28, QED 0.5
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)SC(=S)N1Cc1ccccc1
InChIKey: QUYCETSYSJOKIN-GDNBJRDFSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 327.43, ALogP 3.79, HBA 4, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)ccc1O
InChIKey: IDMDIGOMBOGNAB-YBEGLDIGSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 357.46, ALogP 3.8, HBA 5, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): O=C1/C(=C/C=C/c2ccccc2)SC(=S)N1Cc1ccc2c(c1)OCO2
InChIKey: JOOMUBLUUDPGRR-DFBITEFZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 381.48, ALogP 4.37, HBA 5, HBD 0, PSA 38.77, QED 0.58
Compound (SMILES): O=C(Nc1nc(NC(=O)c2ccccc2)n(-c2ccccc2)n1)c1ccccc1
InChIKey: GFQQPQUENQSFFY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 383.41, ALogP 3.77, HBA 5, HBD 2, PSA 88.91, QED 0.55
Compound (SMILES): O=C(Nc1nc(NC(=O)c2ccco2)n(-c2ccccc2)n1)c1ccccc1
InChIKey: QUXWYCJKIJREBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 373.37, ALogP 3.36, HBA 6, HBD 2, PSA 102.05, QED 0.56
Compound (SMILES): Cc1nc(-c2ccccc2)n2nc(NC3CCCCC3)ncc12
InChIKey: MGRDVSFDVBSTNK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus infected Trichoplusia ni cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 3.84, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): Cc1nc(-c2ccccc2)n2nc(Nc3ccccc3)ncc12
InChIKey: VMVVGNPEKKNKGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus infected Trichoplusia ni cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 301.35, ALogP 3.84, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): COc1cccc(Nc2ncc3c(C)nc(-c4ccccc4)n3n2)c1
InChIKey: JDTGPBOAWBXCCA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus infected Trichoplusia ni cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 331.38, ALogP 3.85, HBA 6, HBD 1, PSA 64.34, QED 0.62
Compound (SMILES): COc1ccc(Nc2ncc3c(C)nc(-c4ccccc4)n3n2)cc1
InChIKey: OOAGGWFWEDEIEG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus infected Trichoplusia ni cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 331.38, ALogP 3.85, HBA 6, HBD 1, PSA 64.34, QED 0.62
Compound (SMILES): Cc1nc(-c2ccccc2)n2nc(Nc3ccc(OCCN(C)C)cc3)ncc12
InChIKey: NJYSBNVFMMHDGP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus infected Trichoplusia ni cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 388.48, ALogP 3.78, HBA 7, HBD 1, PSA 67.58, QED 0.52
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3cn[nH]c3)s1)n2CCC(N)=O
InChIKey: CQYAVXIHIFJOCO-VQHVLOKHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 539.62, ALogP 3.82, HBA 6, HBD 3, PSA 142.23, QED 0.28
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3cccc(N)n3)s1)n2CCC(N)=O
InChIKey: OSXNSJYAHZGKMH-ZRDIBKRKSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 565.66, ALogP 4.07, HBA 7, HBD 3, PSA 152.46, QED 0.26
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ncc(N)cn3)s1)n2CCC(N)=O
InChIKey: PGENIWTWTKBDBN-FMIVXFBMSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 566.65, ALogP 3.47, HBA 8, HBD 3, PSA 165.35, QED 0.26
Compound (SMILES): C=C(C)c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: GFQUVJBKDRURHN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 487.59, ALogP 3.96, HBA 5, HBD 2, PSA 113.55, QED 0.41
Compound (SMILES): C/C(=C\C#N)c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: CVIBKQQGYYKXTR-SFQUDFHCSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 512.6, ALogP 3.85, HBA 6, HBD 2, PSA 137.34, QED 0.36
Compound (SMILES): O=C(O)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIKey: ULQWGBCNOHBNDB-MRVPVSSYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of FIH (unknown origin)
Measurement: Kd = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 237.21, ALogP -0.12, HBA 3, HBD 3, PSA 103.7, QED 0.63
Compound (SMILES): O=C(O)C(=O)N[C@H](CCc1ccccc1)C(=O)O
InChIKey: DJQUHFFTFICUIW-SECBINFHSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of asparaginyl hydroxylase factor-inhibiting-HIF
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 251.24, ALogP 0.27, HBA 3, HBD 3, PSA 103.7, QED 0.65
Compound (SMILES): CC(=O)Nc1cc(-c2ccnc(N3CCOCC3)c2)nc(-n2nc(C)cc2C)n1
InChIKey: SSWHPIYEHLSRFD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 393.45, ALogP 2.14, HBA 8, HBD 1, PSA 98.06, QED 0.72
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N3CCOCC3)n2)nc(-n2nc(C)cc2C)n1
InChIKey: ONJXHXVTYOPVIN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 393.45, ALogP 2.14, HBA 8, HBD 1, PSA 98.06, QED 0.72
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N)n2)nc(-n2nc(C)cc2C)n1
InChIKey: IJOJVQBWEGAGTM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 323.36, ALogP 1.88, HBA 7, HBD 2, PSA 111.61, QED 0.76
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N(C)C)n2)nc(-n2nc(C)cc2C)n1
InChIKey: PZIMFNJQILPVJP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 351.41, ALogP 2.37, HBA 7, HBD 1, PSA 88.83, QED 0.78
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N3CCCC3)n2)nc(-n2nc(C)cc2C)n1
InChIKey: FKWNFEDFTOOVQH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 377.45, ALogP 2.9, HBA 7, HBD 1, PSA 88.83, QED 0.75
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(C(=O)C(F)(F)F)s2)CC1
InChIKey: FIMWAKPEWMTONO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 purified from HEK293 cells by Western blot
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 432.85, ALogP 4.12, HBA 5, HBD 0, PSA 49.85, QED 0.68
Compound (SMILES): CC(NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1cccc2ccccc12
InChIKey: ZAMUQCLCZMDPSF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 purified from HEK293 cells by Western blot
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 377.39, ALogP 5.14, HBA 3, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): CC(NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1ccncc1
InChIKey: WXCYFVSQEDOICZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 purified from HEK293 cells by Western blot
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 328.31, ALogP 3.38, HBA 4, HBD 1, PSA 59.06, QED 0.88
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CCC(c2nnc(-c3ccccc3)o2)CC1
InChIKey: ZSGSJOKPFNUESJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 purified from HEK293 cells by Western blot
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 435.43, ALogP 4.56, HBA 6, HBD 0, PSA 76.3, QED 0.56
Compound (SMILES): O=C(c1csc2ccccc12)N(CCc1ccc(Cl)cc1)Cc1ccccc1
InChIKey: POBIMKSAFWBWJM-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 405.95, ALogP 6.44, HBA 2, HBD 0, PSA 20.31, QED 0.36
Compound (SMILES): O=C(c1csc2ccccc12)N(CCc1ccc(Cl)cc1)[C@H]1CC[C@]2(CCCO2)CC1
InChIKey: XWVMLKKVRJEPAU-PGCGBBBBSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 454.04, ALogP 6.73, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): O=C(c1csc2ccccc12)N(CCc1ccc(Cl)cc1)[C@H]1CC[C@@]2(CCCO2)CC1
InChIKey: XWVMLKKVRJEPAU-WVPZODRTSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 454.04, ALogP 6.73, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): O=C(c1nsc2ccccc12)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2
InChIKey: NZDITBKXINJEKN-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457, ALogP 5.32, HBA 5, HBD 0, PSA 51.66, QED 0.52
Compound (SMILES): CCCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: OMJUQONVNINAJG-MHZLTWQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 488.68, ALogP 6.05, HBA 4, HBD 2, PSA 78.09, QED 0.3
Compound (SMILES): CCCCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: VVOQENFAZBJUSR-NDEPHWFRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 502.7, ALogP 6.44, HBA 4, HBD 2, PSA 78.09, QED 0.26
Compound (SMILES): COc1ccc(C/C=C(\C)CCC(=O)O)cc1-c1cnco1
InChIKey: XXQQBVWZRNLYQX-KGVSQERTSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 301.34, ALogP 3.7, HBA 4, HBD 1, PSA 72.56, QED 0.79
Compound (SMILES): COc1cc(C/C=C(\C)CCC(=O)O)ccc1-c1cnco1
InChIKey: RUQFCLKDOPFZEG-KGVSQERTSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: Ki = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 301.34, ALogP 3.7, HBA 4, HBD 1, PSA 72.56, QED 0.79
Compound (SMILES): COc1ccc(OCCN(CC(=O)NCc2ccccc2Cl)Cc2ccc(F)cc2)cc1OC
InChIKey: JCHRFDGINXJKFH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK293 cells assessed as inhibition of human orexin-A-stimulated calcium release by FLIPR assay
Measurement: IC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 486.97, ALogP 4.69, HBA 5, HBD 1, PSA 60.03, QED 0.4
Compound (SMILES): COc1ccc(OCCN(CC(=O)NCc2ccccc2Cl)Cc2ccc(F)c(F)c2)cc1OC
InChIKey: MMZYWKXQSQDUIZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK293 cells assessed as inhibition of human orexin-A-stimulated calcium release by FLIPR assay
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 504.96, ALogP 4.83, HBA 5, HBD 1, PSA 60.03, QED 0.38
Compound (SMILES): COc1ccc(OCCN(CC(=O)NCc2ccccc2Cl)Cc2cccs2)cc1OC
InChIKey: FCWWAWVGMYGQKB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK293 cells assessed as inhibition of human orexin-A-stimulated calcium release by FLIPR assay
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 475.01, ALogP 4.62, HBA 6, HBD 1, PSA 60.03, QED 0.41
Compound (SMILES): COc1ccc(OCCCN(CC(=O)NCc2ccccc2)Cc2ccccc2)cc1OC
InChIKey: MAWKKMVAIDROIA-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK293 cells assessed as inhibition of human orexin-A-stimulated calcium release by FLIPR assay
Measurement: IC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 448.56, ALogP 4.29, HBA 5, HBD 1, PSA 60.03, QED 0.4
Compound (SMILES): COCCCn1c(NC(=O)c2cccnc2)nc2cc(CN(C)C3CCCCC3)ccc21
InChIKey: CWWLBEVLARYNOV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 435.57, ALogP 4.48, HBA 6, HBD 1, PSA 72.28, QED 0.5
Compound (SMILES): CN(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O)C1CCCCC1
InChIKey: KJXHELNXUCUFTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 458.57, ALogP 3.8, HBA 6, HBD 2, PSA 117.04, QED 0.53
Compound (SMILES): CN(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCCn1ccnc1)C1CCCCC1
InChIKey: DIFPTFWNTBLXPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 495.63, ALogP 5.21, HBA 7, HBD 1, PSA 91.77, QED 0.34
Compound (SMILES): CN(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCCO)C1CCCCC1
InChIKey: DJVPXIWPGCQDDH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 445.57, ALogP 4.31, HBA 6, HBD 2, PSA 94.18, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1nc(NC(=O)c2ccccc2)nn1-c1ccccc1
InChIKey: TVDVJXHYRPNNIQ-WUKNDPDISA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 409.45, ALogP 4.17, HBA 5, HBD 2, PSA 88.91, QED 0.47
Compound (SMILES): Cc1ccc(COc2ccc(-c3n[nH]cc3-c3ccccc3)c(O)c2)cc1
InChIKey: FYLPTYIHZDCUCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 356.43, ALogP 5.34, HBA 3, HBD 2, PSA 58.14, QED 0.51
Compound (SMILES): COc1ccccc1-c1c[nH]nc1-c1ccc(OCc2ccccc2F)cc1O
InChIKey: ZMWQCDQOVIPVCU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 390.41, ALogP 5.18, HBA 4, HBD 2, PSA 67.37, QED 0.48
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)C(=O)O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
InChIKey: REEGNIYAMZUTIO-MGSMBCBTSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at TLR4 in human PBMC assessed as induction of TNFalpha production after 18 hrs by sandwich ELISA
Measurement: ED50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 1488.07
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCC)C(=O)O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCC)OC(=O)CCCCC
InChIKey: PRIXXGNJDNLMBH-DPGPRPECSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at TLR4 in human PBMC assessed as inhibition of LPS-stimulated TNFalpha production pre-incubated for 30 mins before LPS challenge measured after 18 hrs by ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1319.74
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)C(=O)O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC
InChIKey: ICLAYQQKWJGHBV-XJZMHMBSSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at TLR4 in human PBMC assessed as induction of TNFalpha production after 18 hrs by sandwich ELISA
Measurement: ED50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 1446.12
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCC)C(=O)O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCC)OCCCCCC
InChIKey: SPDGRZAREUGVDZ-FYWAMUSJSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at TLR4 in human PBMC assessed as inhibition of LPS-stimulated TNFalpha production pre-incubated for 30 mins before LPS challenge measured after 18 hrs by ELISA
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1277.8
Compound (SMILES): COc1ccccc1-c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: IHZJCEYKGHNJAV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 337.38, ALogP 2.91, HBA 6, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): CCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C(=O)O)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C
InChIKey: YACHGFWEQXFSBS-XYERBDPFSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of CRM1-mediated nucleocytoplasmic transport in human HeLa cells after 90 mins by immunofluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 540.74, ALogP 6.78, HBA 5, HBD 2, PSA 100.9, QED 0.13
Compound (SMILES): Cc1nc(-c2ccccc2)n2nc(Nc3cccc(C(F)(F)F)c3)ncc12
InChIKey: IDFIYKSUKKYWOX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus infected Trichoplusia ni cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.35, ALogP 4.86, HBA 5, HBD 1, PSA 55.11, QED 0.56
Compound (SMILES): Cc1nc(-c2ccccc2)n2nc(Nc3ccc([N+](=O)[O-])cc3)ncc12
InChIKey: SHGIFHQYGDEMJX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus infected Trichoplusia ni cells
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 346.35, ALogP 3.75, HBA 7, HBD 1, PSA 98.25, QED 0.45
Compound (SMILES): Cc1nc(-c2ccccc2)n2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc12
InChIKey: OSGIHOCRIKNRJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus infected Trichoplusia ni cells
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 380.43, ALogP 2.49, HBA 7, HBD 2, PSA 115.27, QED 0.56
Compound (SMILES): COc1ccc(Nc2ncc3c(C)nc(-c4ccccc4)n3n2)cc1OC
InChIKey: NIAPOVDFZNARJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus infected Trichoplusia ni cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 361.41, ALogP 3.86, HBA 7, HBD 1, PSA 73.57, QED 0.58
Compound (SMILES): COc1cc(Nc2ncc3c(C)nc(-c4ccccc4)n3n2)cc(OC)c1OC
InChIKey: HOOQLZPFGONGJY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus infected Trichoplusia ni cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 391.43, ALogP 3.87, HBA 8, HBD 1, PSA 82.8, QED 0.53
Compound (SMILES): COC(=O)/C=C(\C)c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: USQZWDHUDUNEHI-BMRADRMJSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 545.62, ALogP 3.5, HBA 7, HBD 2, PSA 139.85, QED 0.26
Compound (SMILES): C/C(=C\c1ccccc1)c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: WNVUNLDMOCSVGW-XUTLUUPISA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 563.68, ALogP 5.48, HBA 5, HBD 2, PSA 113.55, QED 0.26
Compound (SMILES): C/C(=C\c1cccnc1)c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: RMPKLJSKGHAHCY-LVZFUZTISA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 564.67, ALogP 4.88, HBA 6, HBD 2, PSA 126.44, QED 0.28
Compound (SMILES): C/C(=C\c1ccncc1)c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: VQYXTTQACQASPG-CZIZESTLSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 564.67, ALogP 4.88, HBA 6, HBD 2, PSA 126.44, QED 0.28
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ccc(N)cc3)s1)n2CCC(N)=O
InChIKey: TYYQKQJBZPGYOQ-UKTHLTGXSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 564.67, ALogP 4.68, HBA 6, HBD 3, PSA 139.57, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CO)cc2)cc1
InChIKey: PZGLSVDHBUNPKY-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 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 396.39, ALogP 3.45, HBA 5, HBD 1, PSA 72.19, QED 0.73
Compound (SMILES): CC(=O)OCO/N=[N+](\[O-])N1CCC[C@H]1C(=O)OCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WICOHTJHTHQKDJ-HKMMODACSA-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 626.57, ALogP 3.04, HBA 11, HBD 1, PSA 181.48, QED 0.09
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N3CCCCC3)n2)nc(-n2nc(C)cc2C)n1
InChIKey: JOXNJVPEQQKBIP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 391.48, ALogP 3.29, HBA 7, HBD 1, PSA 88.83, QED 0.73
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N3CCCOCC3)n2)nc(-n2nc(C)cc2C)n1
InChIKey: KWQQYOALARJKSN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 407.48, ALogP 2.53, HBA 8, HBD 1, PSA 98.06, QED 0.71
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N3CCN(C)CC3)n2)nc(-n2nc(C)cc2C)n1
InChIKey: CQMWNSQCEMHNIW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 406.49, ALogP 2.05, HBA 8, HBD 1, PSA 92.07, QED 0.71
Compound (SMILES): COCCN(C)c1cccc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)n1
InChIKey: DYRFUYFXUGUOIA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 395.47, ALogP 2.38, HBA 8, HBD 1, PSA 98.06, QED 0.66
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CCC3(CC2)C(=O)NCN3c2ccccc2)nc1
InChIKey: BMXDSXPQVASKNI-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 expressed in mammalian cells
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 442.52, ALogP 2.85, HBA 6, HBD 3, PSA 103.59, QED 0.54
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: DZVLJOBRBUAXRO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 purified from HEK293 cells by Western blot
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 347.75, ALogP 4.08, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=C(c1ncc(C(=O)C(F)(F)F)s1)N1CCc2ccccc21
InChIKey: CXLHFLUJPHMEHO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 purified from HEK293 cells by Western blot
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 326.3, ALogP 3.09, HBA 4, HBD 0, PSA 50.27, QED 0.8
Compound (SMILES): O=C(NCC1CCCCC1)c1ccc(C(=O)C(F)(F)F)cn1
InChIKey: XAXXDDUFNCNSTQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 purified from HEK293 cells by Western blot
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 314.31, ALogP 3.14, HBA 3, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): O=C(c1noc2ccccc12)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2
InChIKey: TXJDQMSODATXQW-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.93, ALogP 4.85, HBA 5, HBD 0, PSA 64.8, QED 0.57
Compound (SMILES): COc1cccc(C(=O)N(CCc2ccc(Cl)cc2)C2CCC3(CC2)OCCO3)c1
InChIKey: RANPWJKTEZRPDX-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 429.94, ALogP 4.72, HBA 4, HBD 0, PSA 48, QED 0.67
Compound (SMILES): O=C(c1cccc2ccccc12)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2
InChIKey: SHLSRXBVKHESGD-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 449.98, ALogP 5.86, HBA 3, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): CNc1ncccc1C(=O)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2
InChIKey: DNHIEYRNACWBKM-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.95, ALogP 4.15, HBA 5, HBD 1, PSA 63.69, QED 0.75
Compound (SMILES): COc1cc(OC)c(-c2cnco2)cc1C/C=C(\C)CCC(=O)O
InChIKey: MBKPQEZSHVAZRO-UUILKARUSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 331.37, ALogP 3.71, HBA 5, HBD 1, PSA 81.79, QED 0.74
Compound (SMILES): COc1c(C/C=C(\C)CCC(=O)O)cc(-c2cnco2)c(OC)c1C
InChIKey: UVEAFVBGYJCHRB-LFYBBSHMSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 345.4, ALogP 4.02, HBA 5, HBD 1, PSA 81.79, QED 0.73
Compound (SMILES): COc1cc(OC)c(-c2cnco2)cc1C/C=C(/C)CCC(=O)O
InChIKey: MBKPQEZSHVAZRO-QCDXTXTGSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: Ki = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 331.37, ALogP 3.71, HBA 5, HBD 1, PSA 81.79, QED 0.74
Compound (SMILES): COc1ccc(OCCCN(CC(=O)NCc2ccccc2)Cc2ccc(F)c(F)c2)cc1OC
InChIKey: XYAUEJZEYBWBSI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK293 cells assessed as inhibition of human orexin-A-stimulated calcium release by FLIPR assay
Measurement: IC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 484.54, ALogP 4.57, HBA 5, HBD 1, PSA 60.03, QED 0.36
Compound (SMILES): COc1ccc(OCCCN(CC(=O)NCc2ccccc2)Cc2cccs2)cc1OC
InChIKey: OYXDTXSFNWPPOR-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK293 cells assessed as inhibition of human orexin-A-stimulated calcium release by FLIPR assay
Measurement: IC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 454.59, ALogP 4.35, HBA 6, HBD 1, PSA 60.03, QED 0.39
Compound (SMILES): COc1ccc2nc(SCc3ccc(F)c(F)c3)[nH]c2c1
InChIKey: VIMVBNSBMXZSMJ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at recombinant BRS-3 receptor expressed in baculovirus-transduced HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 306.34, ALogP 4.14, HBA 3, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): CN(Cc1ccc2c(c1)nc(NC(=O)c1ccno1)n2CCCn1ccnc1)C1CCCCC1
InChIKey: KIRKAEODFOWBCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 461.57, ALogP 4.33, HBA 8, HBD 1, PSA 94.01, QED 0.4
Compound (SMILES): COCCCn1c(NC(=O)c2ccno2)nc2cc(CNC3CCCCC3)ccc21
InChIKey: FGCMFJMDWDESJP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 411.51, ALogP 3.74, HBA 7, HBD 2, PSA 94.21, QED 0.52
Compound (SMILES): COCCCn1c(NC(=O)c2ccno2)nc2cc(CNc3ccccc3)ccc21
InChIKey: LWJOLPZGUNUJFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 405.46, ALogP 3.93, HBA 7, HBD 2, PSA 94.21, QED 0.41
Compound (SMILES): COc1ccc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)cc1
InChIKey: LKMYUFHSXMTCQP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 337.38, ALogP 2.91, HBA 6, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(C)c2)nc(-n2nc(C)cc2C)n1
InChIKey: XVIGYFVDOGOBDS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 321.38, ALogP 3.21, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(C#N)c2)nc(-n2nc(C)cc2C)n1
InChIKey: RLYMKXCOCBLPDC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 332.37, ALogP 2.78, HBA 6, HBD 1, PSA 96.49, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(CC#N)c2)nc(-n2nc(C)cc2C)n1
InChIKey: AWHOPARFCRBVBE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 346.39, ALogP 2.97, HBA 6, HBD 1, PSA 96.49, QED 0.78
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(Cl)cc1Cl
InChIKey: FCAHEMRHGVZFQZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 311.16, ALogP 4.07, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(Cl)cc1Br
InChIKey: HVXSXUQJZQLNOP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 355.62, ALogP 4.18, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): COc1ccccc1-c1nc(C)c2cnc(Nc3cc(OC)c(OC)c(OC)c3)nn12
InChIKey: ZHKBCNKXWIHWMO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus infected Trichoplusia ni cells
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 421.46, ALogP 3.88, HBA 9, HBD 1, PSA 92.03, QED 0.48
Compound (SMILES): COc1cc(Nc2ncc3c(C)nc(-c4ccccc4[N+](=O)[O-])n3n2)cc(OC)c1OC
InChIKey: AHLIMUMCWAPZNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus infected Trichoplusia ni cells
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 436.43, ALogP 3.78, HBA 10, HBD 1, PSA 125.94, QED 0.34
Compound (SMILES): COc1cc(Nc2ncc3c(C)nc(-c4ccccc4Br)n3n2)cc(OC)c1OC
InChIKey: UNCFEUIRUGJPNL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus infected Trichoplusia ni cells
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 470.33, ALogP 4.63, HBA 8, HBD 1, PSA 82.8, QED 0.44
Compound (SMILES): COc1cc(Nc2ncc3c(C)nc(-c4cccc(Br)c4)n3n2)cc(OC)c1OC
InChIKey: OPHVXMFZPABPCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus infected Trichoplusia ni cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 470.33, ALogP 4.63, HBA 8, HBD 1, PSA 82.8, QED 0.44
Compound (SMILES): NC(N)=NOCC[C@H](N)C(=O)O
InChIKey: FSBIGDSBMBYOPN-VKHMYHEASA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 176.18, ALogP -2.01, HBA 4, HBD 4, PSA 136.95, QED 0.17
Compound (SMILES): O=C(O)/C=C/C(=O)O
InChIKey: VZCYOOQTPOCHFL-OWOJBTEDSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of 2-oxoglutarate-dependent human recombinant HIF PHD2 preincubated for 1 hr
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 116.07, ALogP -0.29, HBA 2, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(Nc3nc4cc(Cl)ccc4[nH]3)cc2)ccn1
InChIKey: LNQPWGCCZWAWIG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 393.83, ALogP 4.51, HBA 5, HBD 3, PSA 91.93, QED 0.46
Compound (SMILES): COC1CN(c2cccc(-c3cc(NC(C)=O)nc(-n4nc(C)cc4C)n3)n2)C1
InChIKey: UHHRYINUVNKFTA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 393.45, ALogP 2.13, HBA 8, HBD 1, PSA 98.06, QED 0.71
Compound (SMILES): COC1CCN(c2cccc(-c3cc(NC(C)=O)nc(-n4nc(C)cc4C)n3)n2)CC1
InChIKey: JENSDTKXNVHSSN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human recombinant adenosine receptor A2a
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 421.51, ALogP 2.91, HBA 8, HBD 1, PSA 98.06, QED 0.68
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N3CCC(O)CC3)n2)nc(-n2nc(C)cc2C)n1
InChIKey: NOMOVVSYFDZGOW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 407.48, ALogP 2.26, HBA 8, HBD 2, PSA 109.06, QED 0.68
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CCC3(CCN(S(=O)(=O)c4ccccc4)C3)C2)nc1
InChIKey: KPMJOTUARMGJAE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 477.59, ALogP 3.21, HBA 6, HBD 2, PSA 108.63, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CCC3(CC2)CNc2ccccc23)nc1
InChIKey: MIMFQMSYGWSKSM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 399.5, ALogP 3.88, HBA 5, HBD 3, PSA 83.28, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CCC3(CC2)CNCc2ccccc23)nc1
InChIKey: GYKGIINXSOHHAI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 413.53, ALogP 3.56, HBA 5, HBD 3, PSA 83.28, QED 0.57
Compound (SMILES): CCN(CCCCCC(=O)N1CCN(C(=O)CCCCCN(CC)Cc2ccccc2OC)CC1)Cc1ccccc1OC
InChIKey: OBHYIKJNEIZSIH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 608.87, ALogP 5.84, HBA 6, HBD 0, PSA 65.56, QED 0.18
Compound (SMILES): CCN(CCCCCC(=O)N[C@H]1CCCC[C@H]1NC(=O)CCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC
InChIKey: BBDGMRAXJHQKAS-AQOUDTPCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's assay
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 636.92, ALogP 6.71, HBA 6, HBD 2, PSA 83.14, QED 0.14
Compound (SMILES): CCN(CCCCCC(=O)N[C@H]1CCCC[C@@H]1NC(=O)CCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC
InChIKey: BBDGMRAXJHQKAS-HEVIKAOCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's assay
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 636.92, ALogP 6.71, HBA 6, HBD 2, PSA 83.14, QED 0.14
Compound (SMILES): CCN(CCCCCC(=O)N[C@H]1CC[C@H](NC(=O)CCCCCN(CC)Cc2ccccc2OC)CC1)Cc1ccccc1OC
InChIKey: LUFIJPVBOMMOLK-AQOCXMLWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's assay
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 636.92, ALogP 6.71, HBA 6, HBD 2, PSA 83.14, QED 0.14