lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)NC(=O)N1CC[C@H](NC2=Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1
InChIKey: OINGHOPGNMYCAB-INIZCTEOSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Affinity On-target Cellular interaction (Western Blot (inhibition of autophosphorylation of PAK (S144) in Su86.86 cell line)) EUB0000164c PAK1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 479.93, ALogP 5.06, HBA 4, HBD 2, PSA 59.97, QED 0.64
Compound (SMILES): O=C(Nc1ccc(I)cc1)C(=O)Nc1ccc(NC(=O)C(c2ccccc2)S(=O)(=O)O)cc1
InChIKey: WYXKKFORWNIOFC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of phosphatase activity of human PTPbeta using pNPP as a substrate after 10 mins by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 579.37, ALogP 3.44, HBA 5, HBD 4, PSA 141.67, QED 0.2
Compound (SMILES): O=C(Nc1ccc(NC(=O)C(c2ccccc2)S(=O)(=O)O)cc1)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: UNNZCNDZZKUQJC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of phosphatase activity of human PTPbeta using pNPP as a substrate after 10 mins by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 529.57, ALogP 4.5, HBA 5, HBD 4, PSA 141.67, QED 0.21
Compound (SMILES): CC(C)c1ccc(NC(=O)C(=O)Nc2ccc(NC(=O)C(c3ccccc3)S(=O)(=O)O)cc2)cc1
InChIKey: YIYXIVBATWWRQJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of phosphatase activity of human PTPbeta using pNPP as a substrate after 10 mins by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.56, ALogP 3.95, HBA 5, HBD 4, PSA 141.67, QED 0.29
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: CEICQMBWAQAIQX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 532.37, ALogP 6.53, HBA 4, HBD 1, PSA 72.47, QED 0.38
Compound (SMILES): CC(C)(C)c1nc2c(s1)CCc1nc(NC(=O)N3CCC[C@H]3C(N)=O)sc1-2
InChIKey: JSMXJRIHRUPKQF-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal myristoylated human PI3Kgamma expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 405.55, ALogP 3.14, HBA 6, HBD 2, PSA 101.21, QED 0.8
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)Nc1nc2c(s1)-c1nc(CC3CC3)sc1CC2
InChIKey: LJLSVPOGVRGWSF-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal myristoylated human PI3Kgamma expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 403.53, ALogP 2.8, HBA 6, HBD 2, PSA 101.21, QED 0.82
Compound (SMILES): CC(C)(C)c1nc2c(s1)CCc1nc(NC(=O)N3CC[C@@H]4C[C@@]43C(N)=O)sc1-2
InChIKey: DSQLRBWAJKNKPQ-HOGDKLEQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal myristoylated human PI3Kgamma expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.56, ALogP 3.14, HBA 6, HBD 2, PSA 101.21, QED 0.78
Compound (SMILES): C[C@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)sc2CC3)[C@@H]1C(N)=O
InChIKey: LOEKGCYPMNBADZ-ZANVPECISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal myristoylated human PI3Kgamma expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.58, ALogP 3.39, HBA 6, HBD 2, PSA 101.21, QED 0.78
Compound (SMILES): C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)sc2CC3)[C@@H]1C(N)=O
InChIKey: LOEKGCYPMNBADZ-RNCFNFMXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal myristoylated human PI3Kgamma expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 419.58, ALogP 3.39, HBA 6, HBD 2, PSA 101.21, QED 0.78
Compound (SMILES): C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C(F)(F)F)sc2CC3)[C@@H]1C(N)=O
InChIKey: LQQVYNRYFKKFLJ-PELKAZGASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal myristoylated human PI3Kgamma expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 473.55, ALogP 3.93, HBA 6, HBD 2, PSA 101.21, QED 0.71
Compound (SMILES): CN(C)C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)sc2CC3)[C@@H]1C(N)=O
InChIKey: HMBDRQWHUAJJFY-NHYWBVRUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal myristoylated human PI3Kgamma expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 462.65, ALogP 2.93, HBA 7, HBD 2, PSA 104.45, QED 0.73
Compound (SMILES): CC(C)(C)c1ncc2c(n1)-c1sc(NC(=O)N3CCC[C@H]3C(N)=O)nc1CC2
InChIKey: OOYWVEZXHVXFMC-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal myristoylated human PI3Kgamma expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 400.51, ALogP 2.48, HBA 6, HBD 2, PSA 114.1, QED 0.8
Compound (SMILES): CC(C)(C)c1ncc2c(n1)-c1sc(NC(=O)N3CCC[C@@]3(C)C(N)=O)nc1CC2
InChIKey: JYZYKGJQCOVFCW-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal myristoylated human PI3Kgamma expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 414.54, ALogP 2.87, HBA 6, HBD 2, PSA 114.1, QED 0.78
Compound (SMILES): CC(C)(C)c1ncc2c(n1)-c1sc(NC(=O)N3CC[C@@H]4C[C@@]43C(N)=O)nc1CC2
InChIKey: OZLWXEHBSMJCEG-GIPWTMENSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal myristoylated human PI3Kgamma expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 412.52, ALogP 2.48, HBA 6, HBD 2, PSA 114.1, QED 0.79
Compound (SMILES): C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)ncc2CC3)[C@@H]1C(N)=O
InChIKey: NUGMMEMSYIUTGA-YGRLFVJLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal myristoylated human PI3Kgamma expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.54, ALogP 2.72, HBA 6, HBD 2, PSA 114.1, QED 0.78
Compound (SMILES): C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C(F)(F)F)ncc2CC3)[C@@H]1C(N)=O
InChIKey: VPOMGPGTRWISIU-RNCFNFMXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal myristoylated human PI3Kgamma expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 468.51, ALogP 3.27, HBA 6, HBD 2, PSA 114.1, QED 0.72
Compound (SMILES): CN(C)C[C@@]1(C(N)=O)CCCN1C(=O)Nc1nc2c(s1)-c1nc(C(C)(C)C)ncc1CC2
InChIKey: OZMJSLYUTMFRDT-JOCHJYFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal myristoylated human PI3Kgamma expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 457.6, ALogP 2.41, HBA 7, HBD 2, PSA 117.34, QED 0.73
Compound (SMILES): CN(C)[C@@H]1C[C@@H](C(N)=O)N(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)ncc2CC3)C1
InChIKey: DJRQRNRKULPYAV-OCCSQVGLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal myristoylated human PI3Kgamma expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 443.58, ALogP 2.02, HBA 7, HBD 2, PSA 117.34, QED 0.75
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MTTXEONPPSHVNT-CDYHHZRJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 960.33, ALogP 4.37, HBA 9, HBD 8, PSA 233.84, QED 0.04
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IQGTUPXJLRMAOA-OHQNULFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 868.83, ALogP 4.6, HBA 8, HBD 7, PSA 204.74, QED 0.05
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VUBAEISRKSELTE-OGPKSRJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 721.66, ALogP 3.87, HBA 7, HBD 6, PSA 175.64, QED 0.09
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZASPFNTXFLESNS-PLZPTFKGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 700.61, ALogP 3.53, HBA 7, HBD 5, PSA 159.85, QED 0.13
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZGKMSCDQIDVSIK-FNFCYJGBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 692.66, ALogP 5.37, HBA 6, HBD 5, PSA 146.54, QED 0.11
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HVVQYXZAJOSRJZ-FNFCYJGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 691.67, ALogP 4.95, HBA 5, HBD 6, PSA 149.34, QED 0.12
Compound (SMILES): Cc1ccnc(Nc2nc(-c3cn[nH]c3)c(C)s2)n1
InChIKey: MIQNXKWDQRNHAU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Positive allosteric modulation of mGluR8 (unknown origin)
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 272.34, ALogP 2.68, HBA 6, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): [2H]C([2H])(F)Oc1cc(NC(=O)c2ccccn2)ccc1Cl
InChIKey: SRGKMBLOTCYGBS-MGVXTIMCSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Activity at mGlu8 receptor (unknown origin) expressed in HEK293 cells pre-treated for 15 mins before addition of EC80 concentration of reference agonist for another 15 mins by cAMP accumulation assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.69, ALogP 3.29, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: AAHNBILIYONQLX-QFIPXVFZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Aβ40 inhibition assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cccc2nc(CCCN(C)CC[C@]3(OC(=O)C(C)C)C[C@H]4CCC[C@@H]3c3ccccc34)[nH]c12
InChIKey: OZBPEBNJOSXIBE-SKYBXZRDSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 channel (unknown origin) expressed in HEK293 cells assessed as effect on calcium flux incubated for 3 mins by FLIPR assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 503.69, ALogP 6.22, HBA 5, HBD 1, PSA 67.45, QED 0.33
Compound (SMILES): COc1cc([C@@H](O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ncc1C#N
InChIKey: QZUKGDYPSXQBSQ-VXKWHMMOSA-N
Target: ATP-sensitive inward rectifier potassium channel 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P78508
Assay: Inhibition of Kir4.1 potassium channel (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.51, ALogP 1.33, HBA 9, HBD 2, PSA 119.15, QED 0.6
Compound (SMILES): CCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: CPDWVNNYXONUCC-YWNJHDJRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [3H]CGP12177 from human adrenergic beta3 receptor
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 486.99, ALogP 1.79, HBA 9, HBD 4, PSA 125.19, QED 0.41
Compound (SMILES): CCNc1cc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: DTTFXWQRYRYGNI-RQEHDQILSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 471.97, ALogP 2.01, HBA 8, HBD 4, PSA 112.3, QED 0.43
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCCOc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]3C[C@@H](CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)n3cc(nn3)COc3ccc(cc3)C[C@@H](NS(=O)(=O)C3CC3)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]1C2)C(C)(C)C
InChIKey: MLQVQPMTZJBGEY-VGEDNRJQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1555.91
Compound (SMILES): CCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21
InChIKey: DHKFOIHIUYFSOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) by Z'-LYTE functional assay
Measurement: IC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 513.4, ALogP 5.08, HBA 7, HBD 2, PSA 75.08, QED 0.39
Compound (SMILES): CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: DHUJCQOUWQMVCG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) by ATP-kinaseGlo assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 558.11, ALogP 5.75, HBA 9, HBD 1, PSA 79.18, QED 0.28
Compound (SMILES): CC(C)NC(=O)N1CC[C@H](NC2=Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1
InChIKey: OINGHOPGNMYCAB-INIZCTEOSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Affinity Biochemical interaction (Caliper in vitro assay) EUB0000164c PAK1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 479.93, ALogP 5.06, HBA 4, HBD 2, PSA 59.97, QED 0.64
Compound (SMILES): O=C(Nc1ccc(I)cc1)C(=O)Nc1ccc(NC(=O)C(c2ccccc2)S(=O)(=O)O)cc1
InChIKey: WYXKKFORWNIOFC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of phosphatase activity of human PTPalpha using pNPP as a substrate after 10 mins by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 579.37, ALogP 3.44, HBA 5, HBD 4, PSA 141.67, QED 0.2
Compound (SMILES): O=C(Nc1ccc(NC(=O)C(c2ccccc2)S(=O)(=O)O)cc1)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: UNNZCNDZZKUQJC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of phosphatase activity of human PTPalpha using pNPP as a substrate after 10 mins by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 529.57, ALogP 4.5, HBA 5, HBD 4, PSA 141.67, QED 0.21
Compound (SMILES): CC(C)c1ccc(NC(=O)C(=O)Nc2ccc(NC(=O)C(c3ccccc3)S(=O)(=O)O)cc2)cc1
InChIKey: YIYXIVBATWWRQJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of phosphatase activity of human PTPalpha using pNPP as a substrate after 10 mins by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.56, ALogP 3.95, HBA 5, HBD 4, PSA 141.67, QED 0.29
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: CEICQMBWAQAIQX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 532.37, ALogP 6.53, HBA 4, HBD 1, PSA 72.47, QED 0.38
Compound (SMILES): CC(C)(C)c1nc2c(s1)CCc1nc(NC(=O)N3CCC[C@H]3C(N)=O)sc1-2
InChIKey: JSMXJRIHRUPKQF-JTQLQIEISA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4Kbeta (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 405.55, ALogP 3.14, HBA 6, HBD 2, PSA 101.21, QED 0.8
Compound (SMILES): C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)sc2CC3)[C@@H]1C(N)=O
InChIKey: LOEKGCYPMNBADZ-RNCFNFMXSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4Kbeta (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 419.58, ALogP 3.39, HBA 6, HBD 2, PSA 101.21, QED 0.78
Compound (SMILES): CN(C)C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)sc2CC3)[C@@H]1C(N)=O
InChIKey: HMBDRQWHUAJJFY-NHYWBVRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 462.65, ALogP 2.93, HBA 7, HBD 2, PSA 104.45, QED 0.73
Compound (SMILES): CC(C)(C)c1ncc2c(n1)-c1sc(NC(=O)N3CCC[C@@]3(C)C(N)=O)nc1CC2
InChIKey: JYZYKGJQCOVFCW-FQEVSTJZSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4Kbeta (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 414.54, ALogP 2.87, HBA 6, HBD 2, PSA 114.1, QED 0.78
Compound (SMILES): C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)ncc2CC3)[C@@H]1C(N)=O
InChIKey: NUGMMEMSYIUTGA-YGRLFVJLSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4Kbeta (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 414.54, ALogP 2.72, HBA 6, HBD 2, PSA 114.1, QED 0.78
Compound (SMILES): CN(C)C[C@@]1(C(N)=O)CCCN1C(=O)Nc1nc2c(s1)-c1nc(C(C)(C)C)ncc1CC2
InChIKey: OZMJSLYUTMFRDT-JOCHJYFZSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4Kbeta (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 457.6, ALogP 2.41, HBA 7, HBD 2, PSA 117.34, QED 0.73
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MTTXEONPPSHVNT-CDYHHZRJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 960.33, ALogP 4.37, HBA 9, HBD 8, PSA 233.84, QED 0.04
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IQGTUPXJLRMAOA-OHQNULFHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 868.83, ALogP 4.6, HBA 8, HBD 7, PSA 204.74, QED 0.05
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VUBAEISRKSELTE-OGPKSRJFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 721.66, ALogP 3.87, HBA 7, HBD 6, PSA 175.64, QED 0.09
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZASPFNTXFLESNS-PLZPTFKGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 700.61, ALogP 3.53, HBA 7, HBD 5, PSA 159.85, QED 0.13
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HVVQYXZAJOSRJZ-FNFCYJGBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 691.67, ALogP 4.95, HBA 5, HBD 6, PSA 149.34, QED 0.12
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: AAHNBILIYONQLX-QFIPXVFZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Dopamine-uptake assay
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cccc2nc(CCCN(C)CC[C@]3(OC(=O)C(C)C)C[C@H]4CCC[C@@H]3c3ccccc34)[nH]c12
InChIKey: OZBPEBNJOSXIBE-SKYBXZRDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by patch clamp assay
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 503.69, ALogP 6.22, HBA 5, HBD 1, PSA 67.45, QED 0.33
Compound (SMILES): COc1cc([C@@H](O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ncc1C#N
InChIKey: QZUKGDYPSXQBSQ-VXKWHMMOSA-N
Target: Inward rectifier potassium channel 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O60928
Assay: Inhibition of Kir7.1 potassium channel (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.51, ALogP 1.33, HBA 9, HBD 2, PSA 119.15, QED 0.6
Compound (SMILES): CCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: CPDWVNNYXONUCC-YWNJHDJRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Enhancing of [3H]WIN35,428 binding to recombinant human DAT expressed in HEK293 cell membranes pre-incubated for 10 mins before radioligand addition and measured 90 mins after radioligand addition by micro beta scintillation counting analysis relative to control
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486.99, ALogP 1.79, HBA 9, HBD 4, PSA 125.19, QED 0.41
Compound (SMILES): CCNc1cc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: DTTFXWQRYRYGNI-RQEHDQILSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]mazindol binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 471.97, ALogP 2.01, HBA 8, HBD 4, PSA 112.3, QED 0.43
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCCOc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]3C[C@@H](CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)n3cc(nn3)COc3ccc(cc3)C[C@@H](NS(=O)(=O)C3CC3)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]1C2)C(C)(C)C
InChIKey: MLQVQPMTZJBGEY-VGEDNRJQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1555.91
Compound (SMILES): CCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21
InChIKey: DHKFOIHIUYFSOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of GST-tagged recombinant human PAK1 by Z'-LYTE functional biochemical assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 513.4, ALogP 5.08, HBA 7, HBD 2, PSA 75.08, QED 0.39
Compound (SMILES): CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: DHUJCQOUWQMVCG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of GST-tagged recombinant human PAK1 by Z'-LYTE functional biochemical assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 558.11, ALogP 5.75, HBA 9, HBD 1, PSA 79.18, QED 0.28
Compound (SMILES): CC(C)NC(=O)N1CC[C@H](NC2=Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1
InChIKey: OINGHOPGNMYCAB-INIZCTEOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Selectivity interaction (Receptor panel (Novartis) ) EUB0000164c HRH1
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 479.93, ALogP 5.06, HBA 4, HBD 2, PSA 59.97, QED 0.64
Compound (SMILES): O=C(Nc1ccc(I)cc1)C(=O)Nc1ccc(NC(=O)C(c2ccccc2)S(=O)(=O)O)cc1
InChIKey: WYXKKFORWNIOFC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P43378
Assay: Inhibition of phosphatase activity of human Meg2 using pNPP as a substrate after 10 mins by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 579.37, ALogP 3.44, HBA 5, HBD 4, PSA 141.67, QED 0.2
Compound (SMILES): O=C(Nc1ccc(NC(=O)C(c2ccccc2)S(=O)(=O)O)cc1)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: UNNZCNDZZKUQJC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P43378
Assay: Inhibition of phosphatase activity of human Meg2 using pNPP as a substrate after 10 mins by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 529.57, ALogP 4.5, HBA 5, HBD 4, PSA 141.67, QED 0.21
Compound (SMILES): CC(C)c1ccc(NC(=O)C(=O)Nc2ccc(NC(=O)C(c3ccccc3)S(=O)(=O)O)cc2)cc1
InChIKey: YIYXIVBATWWRQJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P43378
Assay: Inhibition of phosphatase activity of human Meg2 using pNPP as a substrate after 10 mins by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.56, ALogP 3.95, HBA 5, HBD 4, PSA 141.67, QED 0.29
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: CEICQMBWAQAIQX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate preincubated for 5 mins followed by NADPH addition measured after 40 mins by LC-MS/MS analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 532.37, ALogP 6.53, HBA 4, HBD 1, PSA 72.47, QED 0.38
Compound (SMILES): CC(C)(C)c1nc2c(s1)CCc1nc(NC(=O)N3CCC[C@H]3C(N)=O)sc1-2
InChIKey: JSMXJRIHRUPKQF-JTQLQIEISA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of Vps34 (unknown origin)
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 405.55, ALogP 3.14, HBA 6, HBD 2, PSA 101.21, QED 0.8
Compound (SMILES): C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)sc2CC3)[C@@H]1C(N)=O
InChIKey: LOEKGCYPMNBADZ-RNCFNFMXSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of Vps34 (unknown origin)
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 419.58, ALogP 3.39, HBA 6, HBD 2, PSA 101.21, QED 0.78
Compound (SMILES): CN(C)C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)sc2CC3)[C@@H]1C(N)=O
InChIKey: HMBDRQWHUAJJFY-NHYWBVRUSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4Kbeta (unknown origin)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 462.65, ALogP 2.93, HBA 7, HBD 2, PSA 104.45, QED 0.73
Compound (SMILES): CC(C)(C)c1ncc2c(n1)-c1sc(NC(=O)N3CCC[C@@]3(C)C(N)=O)nc1CC2
InChIKey: JYZYKGJQCOVFCW-FQEVSTJZSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of Vps34 (unknown origin)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 414.54, ALogP 2.87, HBA 6, HBD 2, PSA 114.1, QED 0.78
Compound (SMILES): C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)ncc2CC3)[C@@H]1C(N)=O
InChIKey: NUGMMEMSYIUTGA-YGRLFVJLSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of Vps34 (unknown origin)
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 414.54, ALogP 2.72, HBA 6, HBD 2, PSA 114.1, QED 0.78
Compound (SMILES): CN(C)C[C@@]1(C(N)=O)CCCN1C(=O)Nc1nc2c(s1)-c1nc(C(C)(C)C)ncc1CC2
InChIKey: OZMJSLYUTMFRDT-JOCHJYFZSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of Vps34 (unknown origin)
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 457.6, ALogP 2.41, HBA 7, HBD 2, PSA 117.34, QED 0.73
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: AAHNBILIYONQLX-QFIPXVFZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Serotonin-uptake assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc([C@@H](O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ncc1C#N
InChIKey: QZUKGDYPSXQBSQ-VXKWHMMOSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of Nav1.2 channel (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.51, ALogP 1.33, HBA 9, HBD 2, PSA 119.15, QED 0.6
Compound (SMILES): CCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: CPDWVNNYXONUCC-YWNJHDJRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 486.99, ALogP 1.79, HBA 9, HBD 4, PSA 125.19, QED 0.41
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(-c3ccccc3)cc2)CC1
InChIKey: HMGTWSUSNAFUEV-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 477.65, ALogP 6.77, HBA 3, HBD 1, PSA 32.7, QED 0.27
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: OSZMZSCLTXNQBE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 400.49, ALogP 4.45, HBA 7, HBD 1, PSA 69.79, QED 0.54
Compound (SMILES): N#CCc1ccc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)cc1
InChIKey: UVUFHBHHORVNIB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.4, ALogP 4.15, HBA 5, HBD 1, PSA 66.53, QED 0.77
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(C)n1
InChIKey: NORCRZDORGFXKI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 419.46, ALogP 3.98, HBA 8, HBD 1, PSA 82.68, QED 0.53
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-c1cnnc(C)c1
InChIKey: ACFIVGINFPMMJL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.49, ALogP 4.86, HBA 7, HBD 1, PSA 77.75, QED 0.49
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: WCIBDBXRAYHIOG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.46, ALogP 3.59, HBA 8, HBD 1, PSA 90.1, QED 0.54
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: XPLGLLQQEDYFGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 429.48, ALogP 3.46, HBA 8, HBD 1, PSA 90.1, QED 0.5
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1cnnc(C)c1
InChIKey: AIIXJIZRCORSOE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 455.52, ALogP 4.04, HBA 8, HBD 1, PSA 98.06, QED 0.47
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-n1cnc(C)c1
InChIKey: MIQMEJLKMKROBE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.51, ALogP 3.77, HBA 8, HBD 1, PSA 90.1, QED 0.49
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1noc(C)n1
InChIKey: MZFPTIXOXMZJMA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.48, ALogP 3.63, HBA 9, HBD 1, PSA 111.2, QED 0.48
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCN3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: RDPXIFBTABKBRO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 415.5, ALogP 3.93, HBA 8, HBD 1, PSA 73.03, QED 0.51
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)CCN3CC(C)(C)O)ccc1-n1cnc(C)c1
InChIKey: BTNXVCWIQLQWLX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 411.51, ALogP 3.07, HBA 9, HBD 2, PSA 93.26, QED 0.64
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(O)N3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: SVZUXFAZHKXJHN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 431.5, ALogP 3.25, HBA 9, HBD 2, PSA 93.26, QED 0.48
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCN3CCC2CC2)ccc1-n1cnc(C)c1
InChIKey: JYYUIRGWOPZJQQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.5, ALogP 3.53, HBA 8, HBD 1, PSA 73.03, QED 0.66
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)CC(=O)N3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: CJXDCAHFYNJPTI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.51, ALogP 4.02, HBA 8, HBD 1, PSA 90.1, QED 0.48
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1ccnnc1
InChIKey: XJKKUMGGCRZLGE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 441.5, ALogP 3.73, HBA 8, HBD 1, PSA 98.06, QED 0.49
Compound (SMILES): COc1nc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: CYOIIUJMQAMQCE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 419.46, ALogP 3.98, HBA 8, HBD 1, PSA 82.68, QED 0.53
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)(C)CC(=O)N3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: WDUWNLHXJVAVNC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 475.53, ALogP 4.34, HBA 8, HBD 1, PSA 90.1, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1cc(C)cnn1
InChIKey: RIECJYZTRNZIHN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.52, ALogP 4.04, HBA 8, HBD 1, PSA 98.06, QED 0.47
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1cnc(C)nc1
InChIKey: FLWYMPRMOKCVLR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 455.52, ALogP 4.04, HBA 8, HBD 1, PSA 98.06, QED 0.47
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-c1nc(C)no1
InChIKey: XHLUYXKYEUFUJS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 420.45, ALogP 4.45, HBA 8, HBD 1, PSA 90.89, QED 0.51
Compound (SMILES): COc1cc(Nc2nc3n(n2)C2(CC2)CC(=O)N3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: RKELUJLKVGWPHP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 473.51, ALogP 4.09, HBA 8, HBD 1, PSA 90.1, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)CC(=O)N3Cc2cc(F)ccc2F)ccc1-n1cnc(C)c1
InChIKey: COQZVNPOYIUIIK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.49, ALogP 4.3, HBA 8, HBD 1, PSA 90.1, QED 0.44
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2)ccc1-n1cnc(C)n1
InChIKey: ZLCRHLIHTFFBDJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.47, ALogP 2.86, HBA 9, HBD 1, PSA 102.99, QED 0.5
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2Cl)ccc1-n1cnc(C)n1
InChIKey: PKZWBBLJGMOPBL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 464.92, ALogP 3.51, HBA 9, HBD 1, PSA 102.99, QED 0.47
Compound (SMILES): Cc1nnc(-c2ccc(Nc3nc4n(n3)CCCC4c3ccc(F)cc3)cc2)o1
InChIKey: HABKWGAMOAYFIB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 390.42, ALogP 4.44, HBA 7, HBD 1, PSA 81.66, QED 0.55
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C(F)(F)F)ccc1-n1cnc(C)n1
InChIKey: GGCYEJXAWFPQOL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 498.47, ALogP 3.88, HBA 9, HBD 1, PSA 102.99, QED 0.43
Compound (SMILES): COc1ccc(O[C@H]2C[C@H](C(=O)N[C@H](CCSC)C(=O)O)N(C/C=C/[C@@H](N)CS)C2)cc1OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: AGQIBKICDZAUPI-SAGNCDKHSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 513.68, ALogP 1.66, HBA 9, HBD 4, PSA 123.35, QED 0.22
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2cccc3ccccc23)CN1C/C=C/C(N)CS)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OYAVWPGJVMCYBE-CGZZVGNZSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 503.69, ALogP 2.8, HBA 7, HBD 4, PSA 104.89, QED 0.26
Compound (SMILES): COc1cc(Nc2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(C)n1
InChIKey: NORCRZDORGFXKI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.46, ALogP 3.98, HBA 8, HBD 1, PSA 82.68, QED 0.53
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)CC(=O)N3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: CJXDCAHFYNJPTI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.51, ALogP 4.02, HBA 8, HBD 1, PSA 90.1, QED 0.48
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1N
InChIKey: AVCKKAMWFINFOA-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of His6-tagged HDAC3/SMRT (395 to 489 residues) (unknown origin) co-expressed in baculovirus infected sf9 cells using (FAM)-labeled acetylated peptide substrate after 17 hrs by caliper microfluidic mobility shift assay
Measurement: IC50 = 988.55 nM (pChEMBL 6)
Descriptors: MW 354.45, ALogP 3.77, HBA 4, HBD 4, PSA 110.24, QED 0.41