lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C#CC(=O)O[C@H]2CC[C@@H](N(C)[C@H]3CC[C@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)CC3)CC2)cc(OC)c1OC
InChIKey: TUDPGFIDCKVNGY-VWDNVJOOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluorometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 639.74, ALogP 5.04, HBA 11, HBD 0, PSA 111.22, QED 0.24
Compound (SMILES): CC1(C)C(=O)Nc2ccccc21
InChIKey: KEZHRKOVLKUYCQ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human PDHK2 assessed as reduction in acetyl-coenzymeA formation by RapidFire mass spectrometry
Measurement: IC50 = 50200 nM (pChEMBL 4.300000190734863)
Descriptors: MW 161.2, ALogP 1.92, HBA 1, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): c1cc(-c2cnco2)ccn1
InChIKey: AFQAOCIKCVFASO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK kinase (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 1350000 nM (pChEMBL 2.869999885559082)
Descriptors: MW 146.15, ALogP 1.74, HBA 3, HBD 0, PSA 38.92, QED 0.61
Compound (SMILES): NCc1ccc2c(N)nccc2c1
InChIKey: LWDVTRXNUGVQES-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 by Immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 173.22, ALogP 1.28, HBA 3, HBD 2, PSA 64.93, QED 0.68
Compound (SMILES): CN(CCc1ccccc1)Cc1ccc2c(N)nccc2c1
InChIKey: PQLQTRLGISUZGP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 by Immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 291.4, ALogP 3.49, HBA 3, HBD 1, PSA 42.15, QED 0.78
Compound (SMILES): Nc1nccc2cc(CNCCOc3ccccc3)ccc12
InChIKey: KPFAKSUWHNLHIX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 by Immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 293.37, ALogP 2.99, HBA 4, HBD 2, PSA 60.17, QED 0.69
Compound (SMILES): Nc1nccc2cc(CNCCc3ccc(Cl)c(Cl)c3)ccc12
InChIKey: BIJYCMAPFSDOCZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 by Immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 346.26, ALogP 4.46, HBA 3, HBD 2, PSA 50.94, QED 0.67
Compound (SMILES): Cc1ccc(CCNCc2ccc3c(N)nccc3c2)cc1
InChIKey: GAHVLHOJXQKARW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 by Immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 291.4, ALogP 3.46, HBA 3, HBD 2, PSA 50.94, QED 0.71
Compound (SMILES): COc1ccc(CCNCc2ccc3c(N)nccc3c2)cc1
InChIKey: JTDVQNNRBCWZHD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 by Immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 307.4, ALogP 3.16, HBA 4, HBD 2, PSA 60.17, QED 0.69
Compound (SMILES): Nc1nccc2cc(CNCCc3ccccc3)ccc12
InChIKey: ACQAMOITEMIUTC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 by Immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 277.37, ALogP 3.15, HBA 3, HBD 2, PSA 50.94, QED 0.7
Compound (SMILES): Nc1nccc2cc(CNCCNc3ccccc3)ccc12
InChIKey: PAVRQMLQYOGYPX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 by Immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 292.39, ALogP 3.02, HBA 4, HBD 3, PSA 62.97, QED 0.61
Compound (SMILES): Nc1nccc2cc(CNCCc3cccc(C(F)(F)F)c3)ccc12
InChIKey: FHGICQLRHVZVCW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 by Immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 345.37, ALogP 4.17, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Nc1nccc2cc(CNCCc3ccncc3)ccc12
InChIKey: LDJUPDWUACBYOH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 by Immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 278.36, ALogP 2.54, HBA 4, HBD 2, PSA 63.83, QED 0.7
Compound (SMILES): Nc1nccc2cc(CNCc3cccc(Oc4ccccc4)c3)ccc12
InChIKey: FMXRSRFLWJWPTN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 by Immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 355.44, ALogP 4.9, HBA 4, HBD 2, PSA 60.17, QED 0.52
Compound (SMILES): Nc1nccc2cc(CNCc3ccc4ccccc4c3)ccc12
InChIKey: XSAQQLIEOJNCOI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 by Immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 313.4, ALogP 4.26, HBA 3, HBD 2, PSA 50.94, QED 0.59
Compound (SMILES): Nc1nccc2cc(CNCc3ccccc3)ccc12
InChIKey: KSCVRXOMKSYNIZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 by Immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 263.34, ALogP 3.11, HBA 3, HBD 2, PSA 50.94, QED 0.76
Compound (SMILES): Nc1nccc2cc(O[C@H]3CCCNC3)ccc12
InChIKey: YHTZIHUTLKKYNH-LBPRGKRZSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 by Immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 243.31, ALogP 1.95, HBA 4, HBD 2, PSA 60.17, QED 0.85
Compound (SMILES): CC(C)NCC(Cc1ccc(Cl)c(F)c1)C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1
InChIKey: ZONXJTCZULSZOX-ATNAJCNCSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt in human LNCaP cell assessed as inhibition of PRAS40 phosphorylation
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 492.06, ALogP 4.08, HBA 6, HBD 1, PSA 61.36, QED 0.63
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2CSC3)CC1
InChIKey: OBTIKMLDJKQPKL-MRXNPFEDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt in human LNCaP cell assessed as inhibition of PRAS40 phosphorylation
Measurement: IC50 = 3846 nM (pChEMBL 5.420000076293945)
Descriptors: MW 403.94, ALogP 2.1, HBA 6, HBD 1, PSA 75.35, QED 0.84
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2CS(=O)(=O)C3)CC1
InChIKey: SGWVDWXKEWMGSE-MRXNPFEDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt in human LNCaP cell assessed as inhibition of PRAS40 phosphorylation
Measurement: IC50 = 21010 nM (pChEMBL 4.679999828338623)
Descriptors: MW 435.94, ALogP 0.78, HBA 7, HBD 1, PSA 109.49, QED 0.76
Compound (SMILES): CC1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c21
InChIKey: UDCLTQDGBYLTCA-FQNRMIAFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt in human LNCaP cell assessed as inhibition of PRAS40 phosphorylation
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 417.97, ALogP 2.66, HBA 6, HBD 1, PSA 75.35, QED 0.82
Compound (SMILES): CCC1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c21
InChIKey: ANUUSLSUVOFECW-PYUWXLGESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt in human LNCaP cell assessed as inhibition of PRAS40 phosphorylation
Measurement: IC50 = 1201 nM (pChEMBL 5.920000076293945)
Descriptors: MW 431.99, ALogP 3.05, HBA 6, HBD 1, PSA 75.35, QED 0.78
Compound (SMILES): C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c21
InChIKey: UDCLTQDGBYLTCA-XJKSGUPXSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt in human LNCaP cell assessed as inhibition of PRAS40 phosphorylation
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 417.97, ALogP 2.66, HBA 6, HBD 1, PSA 75.35, QED 0.82
Compound (SMILES): C[C@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c21
InChIKey: UDCLTQDGBYLTCA-CZUORRHYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt in human LNCaP cell assessed as inhibition of PRAS40 phosphorylation
Measurement: IC50 = 18469 nM (pChEMBL 4.730000019073486)
Descriptors: MW 417.97, ALogP 2.66, HBA 6, HBD 1, PSA 75.35, QED 0.82
Compound (SMILES): C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)c(F)c4)CC3)c21
InChIKey: MGUZARQONFVYEN-BLLLJJGKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt in human LNCaP cell assessed as inhibition of PRAS40 phosphorylation
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 435.96, ALogP 2.8, HBA 6, HBD 1, PSA 75.35, QED 0.8
Compound (SMILES): C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(F)cc4)CC3)c21
InChIKey: BXFVCKWLQHOSTC-XJKSGUPXSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt in human LNCaP cell assessed as inhibition of PRAS40 phosphorylation
Measurement: IC50 = 1592 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.51, ALogP 2.14, HBA 6, HBD 1, PSA 75.35, QED 0.85
Compound (SMILES): C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(F)c(F)c4)CC3)c21
InChIKey: DJVNBIYWLMRTEL-BLLLJJGKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt in human LNCaP cell assessed as inhibition of PRAS40 phosphorylation
Measurement: IC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 419.5, ALogP 2.28, HBA 6, HBD 1, PSA 75.35, QED 0.82
Compound (SMILES): C[C@@H]1OCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c21
InChIKey: MSGDINAGVZKNRI-XJKSGUPXSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt in human LNCaP cell assessed as inhibition of PRAS40 phosphorylation
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 401.9, ALogP 1.94, HBA 6, HBD 1, PSA 84.58, QED 0.84
Compound (SMILES): C[C@@H]1SCc2ncnc(N3CCN(C(=O)C(Cc4ccc(Cl)cc4)C4(N)CC4)CC3)c21
InChIKey: RRVNJKCGFWBUAU-BUSXIPJBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt in human LNCaP cell assessed as inhibition of PRAS40 phosphorylation
Measurement: IC50 = 2468 nM (pChEMBL 5.610000133514404)
Descriptors: MW 458.03, ALogP 3.44, HBA 6, HBD 1, PSA 75.35, QED 0.74
Compound (SMILES): CC(C)NCC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1
InChIKey: KTOSTKQYNJBYHF-KKFHFHRHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt in human LNCaP cell assessed as inhibition of PRAS40 phosphorylation
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 474.07, ALogP 3.94, HBA 6, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): C[C@@H]1SCc2ncnc(N3CCN(C(=O)C(Cc4ccc(Cl)cc4)CN4CCCC4)CC3)c21
InChIKey: GNCYYLVUGXSYJS-LROBGIAVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt in human LNCaP cell assessed as inhibition of PRAS40 phosphorylation
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 486.09, ALogP 4.04, HBA 6, HBD 0, PSA 52.57, QED 0.62
Compound (SMILES): Cc1ccc(CC(CNC(C)C)C(=O)N2CCN(c3ncnc4c3[C@H](C)SC4)CC2)cc1
InChIKey: FPCQIAFSAOSSKP-ZQRQZVKFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt in human LNCaP cell assessed as inhibition of PRAS40 phosphorylation
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 453.66, ALogP 3.6, HBA 6, HBD 1, PSA 61.36, QED 0.69
Compound (SMILES): CC(C)NCC(Cc1ccc(F)c(F)c1)C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1
InChIKey: FJSOOWAXPRYKKH-ATNAJCNCSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt in human LNCaP cell assessed as inhibition of PRAS40 phosphorylation
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 475.61, ALogP 3.57, HBA 6, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): CC(C)NC[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1
InChIKey: KTOSTKQYNJBYHF-HKUYNNGSSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt in human LNCaP cell assessed as inhibition of PRAS40 phosphorylation
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 474.07, ALogP 3.94, HBA 6, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): C[C@@H]1SCc2ncnc(N3CCN(C(=O)C(Cc4ccc(Cl)c(F)c4)CC4(N)CC4)CC3)c21
InChIKey: WDUQEQSHKQERBV-MYJWUSKBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt in human LNCaP cell assessed as inhibition of PRAS40 phosphorylation
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 490.05, ALogP 3.97, HBA 6, HBD 1, PSA 75.35, QED 0.66
Compound (SMILES): C[C@@H]1SCc2ncnc(N3CCN(C(=O)C(Cc4ccc(Cl)cc4)CC(C)(C)N)CC3)c21
InChIKey: IBHZHALPFRCFPT-ATNAJCNCSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt in human LNCaP cell assessed as inhibition of PRAS40 phosphorylation
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 474.07, ALogP 4.07, HBA 6, HBD 1, PSA 75.35, QED 0.68
Compound (SMILES): C[C@@H]1SCc2ncnc(N3CCN(C(=O)C(Cc4ccc(Cl)c(F)c4)CC(C)(C)N)CC3)c21
InChIKey: VJUHWZYINXKQFS-MYJWUSKBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt in human LNCaP cell assessed as inhibition of PRAS40 phosphorylation
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 492.06, ALogP 4.21, HBA 6, HBD 1, PSA 75.35, QED 0.65
Compound (SMILES): Cc1ccc(CC(CNC(C)C)C(=O)N2CCN(c3ncnc4c3[C@H](C)OC4)CC2)cc1
InChIKey: WKFVBJAKYYNAAM-ZQRQZVKFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt in human LNCaP cell assessed as inhibition of PRAS40 phosphorylation
Measurement: IC50 = 995 nM (pChEMBL 6)
Descriptors: MW 437.59, ALogP 2.88, HBA 6, HBD 1, PSA 70.59, QED 0.72
Compound (SMILES): CC(C)NCC(Cc1ccc(Cl)c(F)c1)C(=O)N1CCN(c2ncnc3c2[C@H](C)OC3)CC1
InChIKey: IWMNDKWFBRVRRR-ATNAJCNCSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt in human LNCaP cell assessed as inhibition of PRAS40 phosphorylation
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 476, ALogP 3.37, HBA 6, HBD 1, PSA 70.59, QED 0.66
Compound (SMILES): CC(C)NC[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2[C@H](C)OC3)CC1
InChIKey: AWTRAMMHFMCVHF-HKUYNNGSSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt in human LNCaP cell assessed as inhibition of PRAS40 phosphorylation
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 458.01, ALogP 3.23, HBA 6, HBD 1, PSA 70.59, QED 0.69
Compound (SMILES): C[C@@H]1OCc2ncnc(N3CCN(C(=O)C(Cc4ccc(Cl)c(F)c4)CC(C)(C)N)CC3)c21
InChIKey: ZBWCOXQCLNTPRG-MYJWUSKBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt in human LNCaP cell assessed as inhibition of PRAS40 phosphorylation
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 476, ALogP 3.5, HBA 6, HBD 1, PSA 84.58, QED 0.69
Compound (SMILES): Cc1nc(N)[se]c1CCN
InChIKey: PKGAPIBVLGICCE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [125I]iodoaminopotentidine from human histamine H2 receptor expressed in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 204.13
Compound (SMILES): N=C(NCc1ccc(Cl)cc1)SCCCCc1c[nH]cn1
InChIKey: PLYSQHFCSVNUMZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 322.87, ALogP 3.84, HBA 3, HBD 3, PSA 64.56, QED 0.41
Compound (SMILES): c1ccc(COC[C@H]2CC[C@@H](c3c[nH]cn3)O2)cc1
InChIKey: RETVAMKTDRMQFH-HIFRSBDPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Histamine H3 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 258.32, ALogP 2.85, HBA 3, HBD 1, PSA 47.14, QED 0.9
Compound (SMILES): CN1CCC(/C(=N/O)c2cc3ccccc3[nH]2)CC1
InChIKey: MQAUVLYNYCPXHD-ICFOKQHNSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human recombinant histamine H2 receptor expressed in human SK-N-MC cells by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 257.34, ALogP 2.69, HBA 3, HBD 2, PSA 51.62, QED 0.49
Compound (SMILES): Cc1ccc2[nH]c(/C(=N\O)C3CCN(C)CC3)cc2c1
InChIKey: VOIJIMTXMUBFDD-VLGSPTGOSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human recombinant histamine H2 receptor expressed in human SK-N-MC cells by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 271.36, ALogP 3, HBA 3, HBD 2, PSA 51.62, QED 0.5
Compound (SMILES): CN1CCN(/C(=N\O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: YSEFYTJOKARSSH-VKAVYKQESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human recombinant histamine H1 receptor expressed in human SK-N-MC cells by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 292.77, ALogP 2.2, HBA 3, HBD 2, PSA 54.86, QED 0.37
Compound (SMILES): CN1CCC(/C(=N/O)c2nc3cc(Cl)ccc3[nH]2)CC1
InChIKey: ZKDRIYJOVIMHFC-AQTBWJFISA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human recombinant histamine H1 receptor expressed in human SK-N-MC cells by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 292.77, ALogP 2.74, HBA 4, HBD 2, PSA 64.51, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@@H](O)CP(=O)(O)O
InChIKey: LRFVSHVAQRCXJH-WEZIJMHWSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal V5/His6-tagged ATX expressed in HEK293 cells assessed as choline release at 0.5 uM using oleoyl-lysophosphatidylcholine as substrate incubated for 18 hrs by linear regression analysis
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 648.82, ALogP 7.33, HBA 6, HBD 4, PSA 138.21, QED 0.07
Compound (SMILES): O=c1oc(-c2ccccc2)ns1
InChIKey: NDAURKDIFHXVHE-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of immunoproteasome-20S subunit beta5i in human PBMC assessed as substrate hydrolysis using suc-LLVY-AMC as substrate measured for 120 mins by fluorescence analysis
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 179.2, ALogP 1.76, HBA 4, HBD 0, PSA 43.1, QED 0.67
Compound (SMILES): CCCCCCCCCCCCCC(=O)Nc1ccc(CP(=O)(O)O)cc1
InChIKey: OUXAHVRWFHOKHY-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of DGAT2 (unknown origin)
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 397.5, ALogP 6, HBA 2, HBD 3, PSA 86.63, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CC(Br)P(=O)(O)O
InChIKey: PFFHBTVVORAHDE-BGERDNNASA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant autotaxin expressed in insect Sf9 cells using FS-3 as substrate preincubated for 10 mins prior substrate addition measured up to 60 mins by FRET-based analysis
Measurement: IC50 = 170.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 515.47, ALogP 6.44, HBA 4, HBD 3, PSA 104.06, QED 0.07
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)C[C@H](O)CO)cc1
InChIKey: FAJZOFHZLDUFEM-VIFPVBQESA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7 by fluorimetric assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 334.35, ALogP -1.46, HBA 7, HBD 4, PSA 136.4, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@H](O)CO)[C@H](CO)C(=O)NO)cc1
InChIKey: VDUBALDTEGAJSW-JOYOIKCWSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7 by fluorimetric assay
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 364.38, ALogP -2.09, HBA 8, HBD 5, PSA 156.63, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CO)C(=O)NO)cc1
InChIKey: PCRITYAGTCCZEK-SECBINFHSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7 by fluorimetric assay
Measurement: Ki = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 290.3, ALogP -1.16, HBA 6, HBD 4, PSA 124.96, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)[C@@H](C)O)cc1
InChIKey: YNIHTMMJQXUNPE-GMSGAONNSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7 by fluorimetric assay
Measurement: Ki = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 304.32, ALogP -0.77, HBA 6, HBD 4, PSA 124.96, QED 0.4
Compound (SMILES): O=C(CN(CCO)S(=O)(=O)c1ccc(F)cc1)NO
InChIKey: KHCZZISCPQRODX-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7 by fluorimetric assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 292.29, ALogP -0.69, HBA 5, HBD 3, PSA 106.94, QED 0.48
Compound (SMILES): O=C(CN(C[C@H](O)CO)S(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: OEHVKBKRRIUTOR-HNNXBMFYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7 by fluorimetric assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.42, ALogP 0.2, HBA 6, HBD 4, PSA 127.17, QED 0.38
Compound (SMILES): Cl.c1ccc2c(N=C3NCCN3)n[nH]c2c1
InChIKey: MSYWDLFJDMREGG-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membrane after 45 mins by liquid scintillation counting
Measurement: IC50 = 3219 nM (pChEMBL 5.489999771118164)
Descriptors: MW 201.23, ALogP 0.74, HBA 2, HBD 3, PSA 65.1, QED 0.64
Compound (SMILES): Brc1cccc2[nH]nc(N=C3NCCN3)c12.Cl
InChIKey: LORCKFRPHFMCRB-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membrane after 45 mins by liquid scintillation counting
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 280.13, ALogP 1.51, HBA 2, HBD 3, PSA 65.1, QED 0.74
Compound (SMILES): Cl.Clc1cccc2[nH]nc(N=C3NCCN3)c12
InChIKey: XDWACKVIRRKDJY-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membrane after 45 mins by liquid scintillation counting
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 235.68, ALogP 1.4, HBA 2, HBD 3, PSA 65.1, QED 0.7
Compound (SMILES): Cc1cccc2[nH]nc(N=C3NCCN3)c12.Cl
InChIKey: RZNCNCRCWCXHGB-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membrane after 45 mins by liquid scintillation counting
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 215.26, ALogP 1.05, HBA 2, HBD 3, PSA 65.1, QED 0.67
Compound (SMILES): COc1cccc2[nH]nc(N=C3NCCN3)c12.Cl
InChIKey: SODTUAUNQIZTCG-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membrane after 45 mins by liquid scintillation counting
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 231.26, ALogP 0.75, HBA 3, HBD 3, PSA 74.33, QED 0.71
Compound (SMILES): Cl.Clc1ccc2[nH]nc(N=C3NCCN3)c2c1
InChIKey: ASTOSGBWHLXFFR-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membrane after 45 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.68, ALogP 1.4, HBA 2, HBD 3, PSA 65.1, QED 0.7
Compound (SMILES): Cc1ccc2[nH]nc(N=C3NCCN3)c2c1.Cl
InChIKey: YZJRFMGVENOXDZ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membrane after 45 mins by liquid scintillation counting
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 215.26, ALogP 1.05, HBA 2, HBD 3, PSA 65.1, QED 0.67
Compound (SMILES): COc1ccc2[nH]nc(N=C3NCCN3)c2c1.Cl
InChIKey: NZYCKKPOAPBYEC-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membrane after 45 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.26, ALogP 0.75, HBA 3, HBD 3, PSA 74.33, QED 0.71
Compound (SMILES): Cl.Clc1ccc2c(N=C3NCCN3)n[nH]c2c1
InChIKey: GPHZBMUZIYLGFW-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membrane after 45 mins by liquid scintillation counting
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 235.68, ALogP 1.4, HBA 2, HBD 3, PSA 65.1, QED 0.7
Compound (SMILES): Cc1ccc2c(N=C3NCCN3)n[nH]c2c1.Cl
InChIKey: QTHCZRXTFWGUEF-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membrane after 45 mins by liquid scintillation counting
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 215.26, ALogP 1.05, HBA 2, HBD 3, PSA 65.1, QED 0.67
Compound (SMILES): Cl.Clc1cccc2c(N=C3NCCN3)n[nH]c12
InChIKey: VNOAFBPFZCXWHI-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membrane after 45 mins by liquid scintillation counting
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 235.68, ALogP 1.4, HBA 2, HBD 3, PSA 65.1, QED 0.7
Compound (SMILES): COC(=O)[C@H](c1cccc(I)c1)[C@H]1CCCCN1
InChIKey: OFLGSFKBBRGLOC-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 359.21, ALogP 2.69, HBA 3, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): COC(=O)[C@H](c1ccc(I)cc1)[C@H]1CCCCN1Cc1ccc(N=[N+]=[N-])cc1
InChIKey: PLSLYUFKIKYVII-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig
Measurement: Ki = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 490.35, ALogP 5.54, HBA 4, HBD 0, PSA 78.3, QED 0.18
Compound (SMILES): COC(=O)[C@H](c1ccc(I)cc1)[C@H]1CCCCN1Cc1cccc(N=[N+]=[N-])c1
InChIKey: LKXBBIBINAVJJG-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig
Measurement: Ki = 2754 nM (pChEMBL 5.559999942779541)
Descriptors: MW 490.35, ALogP 5.54, HBA 4, HBD 0, PSA 78.3, QED 0.18
Compound (SMILES): COC(=O)[C@H](c1ccc(I)cc1)[C@H]1CCCCN1Cc1ccccc1N=[N+]=[N-]
InChIKey: FAWDXIDAVOHYQT-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig
Measurement: Ki = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 490.35, ALogP 5.54, HBA 4, HBD 0, PSA 78.3, QED 0.18
Compound (SMILES): COC(=O)[C@H](c1cccc(I)c1)[C@H]1CCCCN1Cc1ccc(N=[N+]=[N-])cc1
InChIKey: DNRTUAFNYBLJFW-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig
Measurement: Ki = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 490.35, ALogP 5.54, HBA 4, HBD 0, PSA 78.3, QED 0.18
Compound (SMILES): COC(=O)[C@H](c1cccc(I)c1)[C@H]1CCCCN1Cc1cccc(N=[N+]=[N-])c1
InChIKey: IZDPHHLEXGFTPC-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig
Measurement: Ki = 2056 nM (pChEMBL 5.690000057220459)
Descriptors: MW 490.35, ALogP 5.54, HBA 4, HBD 0, PSA 78.3, QED 0.18
Compound (SMILES): COC(=O)[C@H](c1cccc(I)c1)[C@H]1CCCCN1Cc1ccccc1N=[N+]=[N-]
InChIKey: KZDQUVCATILJRB-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig
Measurement: Ki = 1112 nM (pChEMBL 5.949999809265137)
Descriptors: MW 490.35, ALogP 5.54, HBA 4, HBD 0, PSA 78.3, QED 0.18
Compound (SMILES): COc1ccc(C(=O)c2cc(C)cn2C/C=C/c2ccc(Cl)cc2C(=O)NS(C)(=O)=O)cc1
InChIKey: JQXCBYDVKZBFFH-SNAWJCMRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in COS-1 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 486.98, ALogP 4.09, HBA 6, HBD 1, PSA 94.47, QED 0.48
Compound (SMILES): COc1ccc(C(=O)c2cccn2C/C=C/c2cccc(CC(=O)O)c2)cc1
InChIKey: PNYLWCJKWHGREU-XVNBXDOJSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in COS-1 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 375.42, ALogP 4.07, HBA 4, HBD 1, PSA 68.53, QED 0.6
Compound (SMILES): COc1ccc(C(=O)c2cccn2C/C=C/c2cccc(OCC(=O)O)c2)cc1
InChIKey: NALUVLBHFBHXBU-ZZXKWVIFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in COS-1 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 391.42, ALogP 3.9, HBA 5, HBD 1, PSA 77.76, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)c2cccn2C/C=C/c2cccc(OCC(=O)O)c2)cc1
InChIKey: CNBLGGYQBCKUKJ-ZZXKWVIFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in COS-1 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 375.42, ALogP 4.2, HBA 4, HBD 1, PSA 68.53, QED 0.6
Compound (SMILES): CCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ZBUKLPRLOKVWJG-JBDRJPRFSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat small intestine isomaltase after 30 mins
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 189.25, ALogP -0.77, HBA 4, HBD 4, PSA 72.72, QED 0.47
Compound (SMILES): CCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: DPMOGEIHEVCZMA-XKNYDFJKSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat small intestine isomaltase after 30 mins
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 203.28, ALogP -0.38, HBA 4, HBD 4, PSA 72.72, QED 0.46
Compound (SMILES): CCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: QMSPEQOEFDFBDC-NAKRPEOUSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat small intestine isomaltase after 30 mins
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 217.31, ALogP 0.01, HBA 4, HBD 4, PSA 72.72, QED 0.47
Compound (SMILES): CCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ZHCDSIQDIBIMCV-BJDJZHNGSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat small intestine isomaltase after 30 mins
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 231.34, ALogP 0.4, HBA 4, HBD 4, PSA 72.72, QED 0.48
Compound (SMILES): CCCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: SDYXGHBDCJJNMV-CYDGBPFRSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat small intestine isomaltase after 30 mins
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 245.36, ALogP 0.79, HBA 4, HBD 4, PSA 72.72, QED 0.48
Compound (SMILES): CCCCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: DRNPXCOTCYRPEY-XUXIUFHCSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat small intestine sucrase after 30 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 259.39, ALogP 1.18, HBA 4, HBD 4, PSA 72.72, QED 0.47
Compound (SMILES): CCCCCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: OMRHAMJXOJCJAO-AJNGGQMLSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat small intestine sucrase after 30 mins
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 273.42, ALogP 1.57, HBA 4, HBD 4, PSA 72.72, QED 0.46
Compound (SMILES): CCCCCCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ZFHPRXXBOYYMCJ-VGWMRTNUSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat small intestine sucrase after 30 mins
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 287.44, ALogP 1.96, HBA 4, HBD 4, PSA 72.72, QED 0.44
Compound (SMILES): CCCC[C@H]1[C@H](O)[C@@H](O)[C@H](CO)N1CCCC
InChIKey: LSHRFJUJUFOCMZ-CYDGBPFRSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat small intestine sucrase after 30 mins
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 245.36, ALogP 0.74, HBA 4, HBD 3, PSA 63.93, QED 0.62
Compound (SMILES): COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC.Cl
InChIKey: MJLLZROGIFJFJJ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): CN(C)CCNC(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccc2[nH]ncc2c1
InChIKey: QUNYYWCMQDEBCS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of S6K1
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 428.56, ALogP 3.86, HBA 5, HBD 4, PSA 102.15, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(C(=O)NC2CC2)c(NC(=O)Nc2ccc3[nH]ncc3c2)s1
InChIKey: CKEFKLKYCNGDMN-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of S6K1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.5, ALogP 4.46, HBA 4, HBD 4, PSA 98.91, QED 0.52
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cnccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: XEKVJMPQTXWWOQ-CQSZACIVSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from prostanoid DP receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki > 3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccncc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: YMLRDCWFYCGDMG-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 expressed in HEK293 cells assessed as inhibition of forskolin-induced increase intracellular [125I]cAMP level by scintillation proximity assay
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: HLWCJDUVRWNSEA-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 expressed in HEK293 cells assessed as inhibition of forskolin-induced increase intracellular [125I]cAMP level by scintillation proximity assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(Cl)nc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BGWMCYCHLWPGRV-CYBMUJFWSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 expressed in HEK293 cells assessed as inhibition of forskolin-induced increase intracellular [125I]cAMP level by scintillation proximity assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 451.91, ALogP 3.09, HBA 5, HBD 1, PSA 92.5, QED 0.6
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(-c4ccc(F)cc4)nc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: YYSOPQXCDUWSPV-LJQANCHMSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 expressed in HEK293 cells assessed as inhibition of forskolin-induced increase intracellular [125I]cAMP level by scintillation proximity assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 511.55, ALogP 4.24, HBA 5, HBD 1, PSA 92.5, QED 0.42
Compound (SMILES): C[C@@H](C(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1)c1ccc(F)cc1
InChIKey: YCLHCCNXVIOFPI-RHSMWYFYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 expressed in HEK293 cells assessed as inhibition of forskolin-induced increase intracellular [125I]cAMP level by scintillation proximity assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 409.46, ALogP 3.38, HBA 4, HBD 1, PSA 75.43, QED 0.7
Compound (SMILES): C[C@H](C(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1)c1ccc(F)cc1
InChIKey: YCLHCCNXVIOFPI-WMLDXEAASA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 expressed in HEK293 cells assessed as inhibition of forskolin-induced increase intracellular [125I]cAMP level by scintillation proximity assay
Measurement: IC50 = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 409.46, ALogP 3.38, HBA 4, HBD 1, PSA 75.43, QED 0.7
Compound (SMILES): CN(C(=O)C(C)(C)c1ccc(F)cc1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIKey: MKBQEFGSEWRCKX-QGZVFWFLSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 expressed in HEK293 cells assessed as inhibition of forskolin-induced increase intracellular [125I]cAMP level by scintillation proximity assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 423.49, ALogP 3.55, HBA 4, HBD 1, PSA 75.43, QED 0.68
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIKey: WEVBYBXURYFREE-QGZVFWFLSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 expressed in HEK293 cells assessed as inhibition of forskolin-induced increase intracellular [125I]cAMP level by scintillation proximity assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 421.47, ALogP 3.31, HBA 4, HBD 1, PSA 75.43, QED 0.69
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CC1(C)C)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIKey: UILSBGCHDOPRQV-QOBPCVTDSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 expressed in HEK293 cells assessed as inhibition of forskolin-induced increase intracellular [125I]cAMP level by scintillation proximity assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 449.53, ALogP 3.94, HBA 4, HBD 1, PSA 75.43, QED 0.64
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CCC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIKey: XJXZIBHKBKXCGX-GOSISDBHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 expressed in HEK293 cells assessed as inhibition of forskolin-induced increase intracellular [125I]cAMP level by scintillation proximity assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 435.5, ALogP 3.7, HBA 4, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CCCC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIKey: BLYMEBNUHVMONG-LJQANCHMSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 expressed in HEK293 cells assessed as inhibition of forskolin-induced increase intracellular [125I]cAMP level by scintillation proximity assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 449.53, ALogP 4.09, HBA 4, HBD 1, PSA 75.43, QED 0.64
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CCOCC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIKey: GBNBXJFLMKNJTC-LJQANCHMSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 expressed in HEK293 cells assessed as inhibition of forskolin-induced increase intracellular [125I]cAMP level by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 465.53, ALogP 3.32, HBA 5, HBD 1, PSA 84.66, QED 0.62
Compound (SMILES): O=C(Nc1nnc(N2CCC(N3CCCCC3)CC2)s1)NC1CCCC1
InChIKey: UEPMBFDUHOWDCI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 378.55, ALogP 3.06, HBA 6, HBD 2, PSA 73.39, QED 0.84
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1C
InChIKey: WCHVNGMNPCXFCG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO cells after 1 hr
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 356.51, ALogP 4.05, HBA 3, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1C(C)(C)C
InChIKey: CNZRLUJNVLWQBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO cells after 1 hr
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 398.59, ALogP 5.03, HBA 3, HBD 1, PSA 51.1, QED 0.68
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)cc1C(C)(C)C
InChIKey: GSORWXVWMXUESR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO cells after 1 hr
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 346.52, ALogP 4.4, HBA 3, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CCn1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccccc1
InChIKey: ABHGEUHKZCLZGJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 404.55, ALogP 4.87, HBA 3, HBD 1, PSA 51.1, QED 0.77
Compound (SMILES): CCCCCn1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccccc1
InChIKey: XVGJQASFRRXJNE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 446.64, ALogP 6.04, HBA 3, HBD 1, PSA 51.1, QED 0.5
Compound (SMILES): CC(NC(=O)c1cn(-c2ccccc2)c(-c2ccccc2)cc1=O)C12CC3CC(CC(C3)C1)C2
InChIKey: STBBFKKMBXBNPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 452.6, ALogP 5.84, HBA 3, HBD 1, PSA 51.1, QED 0.53
Compound (SMILES): CCCCCn1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccccc1
InChIKey: OQCIVVIWXFKWDZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 432.61, ALogP 5.65, HBA 3, HBD 1, PSA 51.1, QED 0.55
Compound (SMILES): CCCCCn1cc(C(=O)NCC23CC4CC(C)(CC(C)(C4)C2)C3)c(=O)cc1-c1ccccc1
InChIKey: RRNZJIUGNONERQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 460.66, ALogP 6.43, HBA 3, HBD 1, PSA 51.1, QED 0.46