lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(OC)cc1
InChIKey: DZNXKLVMYAJGMR-NFBKMPQASA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor in HEK293 cells assessed as intracellular calcium level by FLIPR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 386.5, ALogP 5.68, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): COc1ccc(C(=O)N2C[C@@H](C)[C@H](Nc3ccccc3)c3ccccc32)cc1
InChIKey: NBZOYKBEWQYQCV-HXOBKFHXSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor in HEK293 cells assessed as intracellular calcium level by FLIPR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.47, ALogP 5.14, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): COc1ccc(C(=O)N2CC[C@H](Nc3ccccc3)c3ccccc32)cc1
InChIKey: WHUSSDZKNZQMNX-NRFANRHFSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor in HEK293 cells assessed as intracellular calcium level by FLIPR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 358.44, ALogP 4.9, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): CC[C@H]1[C@H](C)[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: DKSFVLSIZNWGBG-UIDQEFQQSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor in HEK293 cells assessed as intracellular calcium level by FLIPR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 454.4, ALogP 7.61, HBA 2, HBD 2, PSA 44.37, QED 0.43
Compound (SMILES): CS(=O)(=O)Cc1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1
InChIKey: AQCULNMHTOBDQM-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of His-tagged HDAC4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 340.3, ALogP 2.09, HBA 7, HBD 0, PSA 90.13, QED 0.79
Compound (SMILES): CCCS(=O)(=O)Cc1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1
InChIKey: ANGRBZMMPDQGNC-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of His-tagged HDAC4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 368.36, ALogP 2.87, HBA 7, HBD 0, PSA 90.13, QED 0.73
Compound (SMILES): O=C(c1ccc(-c2nc(CS(=O)(=O)c3cccs3)no2)s1)C(F)(F)F
InChIKey: GJBRKLVHIOIDHV-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of His-tagged HDAC4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 408.4, ALogP 3.58, HBA 8, HBD 0, PSA 90.13, QED 0.6
Compound (SMILES): O=C(c1ccc(-c2nc(CS(=O)(=O)Cc3ccc(F)cc3)no2)s1)C(F)(F)F
InChIKey: YQEDPXDHNQVERX-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of His-tagged HDAC4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 434.39, ALogP 3.8, HBA 7, HBD 0, PSA 90.13, QED 0.43
Compound (SMILES): Cc1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1
InChIKey: PHNUPEDOQIENBU-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of His-tagged HDAC4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 262.21, ALogP 2.85, HBA 5, HBD 0, PSA 55.99, QED 0.78
Compound (SMILES): O=C(O)/C=C1\CCCc2ccccc2[C@@H]1O
InChIKey: UADPGHINQMWEAG-AORWBKJGSA-N
Target: Gamma-hydroxybutyrate receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RY99
Assay: Displacement of [3H]SUC from succinic acid binding site of gamma-hydroxybutyrate receptor in rat forebrain synaptic membranes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 218.25, ALogP 2.07, HBA 2, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): O=C(O)/C=C1\CCCc2ccccc2[C@H]1O
InChIKey: UADPGHINQMWEAG-FROQITRMSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 218.25, ALogP 2.07, HBA 2, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): O=C(O)/C=C1\CCCc2ccccc2C1O
InChIKey: UADPGHINQMWEAG-CSKARUKUSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 218.25, ALogP 2.07, HBA 2, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): COc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: KVEBPUYXZVOHOR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 479.58, ALogP 4.57, HBA 6, HBD 2, PSA 102.68, QED 0.49
Compound (SMILES): COc1cc(CNC(=O)c2cc(-c3ccc(CC(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: DSQDXGANBLAVCL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 479.58, ALogP 4.47, HBA 6, HBD 2, PSA 102.68, QED 0.44
Compound (SMILES): C=CCOc1ccc(-c2cc(C(=O)NCc3ccc(OC(C)(C)C(=O)O)c(C)c3)nn2C)cc1
InChIKey: VFDBFQYMWTVKKS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 463.53, ALogP 4.13, HBA 6, HBD 2, PSA 102.68, QED 0.44
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(OCc4ccccc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: DHHNCATZTSKAKM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 513.59, ALogP 5.15, HBA 6, HBD 2, PSA 102.68, QED 0.3
Compound (SMILES): Cl.NC12CC3CC(CC(C3)C1)C2
InChIKey: WOLHOYHSEKDWQH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 151.25, ALogP 1.91, HBA 1, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): C[C@@]12CC[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6C[C@H](O)[C@@H](CO)O[C@H]6CC[C@@]5(C)O[C@H]4C[C@H]3O[C@H]1C[C@H]1O[C@@H](CCOCc3ccccc3)[C@H](OCc3ccccc3)C[C@@H]1O2
InChIKey: TZMBUANWWLFALD-KBOQKBTBSA-N
Target: Glycophorin-A (SINGLE PROTEIN), Homo sapiens
UniProt: P02724
Assay: Binding affinity to transmembrane alpha-helix of glycophorin A by surface plasmon resonance method
Measurement: Kd = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 764.95, ALogP 5.19, HBA 11, HBD 2, PSA 123.53, QED 0.33
Compound (SMILES): CNCC[C@H](c1ccccc1)n1c(=O)n(C2CCCC2)c2ccccc21
InChIKey: XBSXEAMPHZZPKZ-LJQANCHMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 349.48, ALogP 4.12, HBA 4, HBD 1, PSA 38.96, QED 0.73
Compound (SMILES): CNCC[C@H](c1ccccc1)n1c(=O)n(C2CCCCC2)c2ccccc21
InChIKey: OJWLQAQJTIVAQB-HXUWFJFHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 363.51, ALogP 4.51, HBA 4, HBD 1, PSA 38.96, QED 0.7
Compound (SMILES): CNCC[C@H](c1ccccc1)n1c(=O)n(-c2ccccc2)c2ccccc21
InChIKey: LYBIOYSWEAGQEQ-HXUWFJFHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 357.46, ALogP 3.99, HBA 4, HBD 1, PSA 38.96, QED 0.57
Compound (SMILES): CNCC[C@H](c1ccccc1)n1c(=O)n(-c2ccccc2F)c2cccc(F)c21
InChIKey: NIAVVXCRSHJORD-LJQANCHMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 393.44, ALogP 4.27, HBA 4, HBD 1, PSA 38.96, QED 0.53
Compound (SMILES): O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccc4)n3)ccc2N1
InChIKey: SVXALMKNVZGHQH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 399.38, ALogP 4.35, HBA 5, HBD 3, PSA 78.94, QED 0.59
Compound (SMILES): CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CCS3(=O)=O)ncc1C(F)(F)F
InChIKey: BBZHHJCMVZXOQN-HZPDHXFCSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 455.51, ALogP 3.46, HBA 7, HBD 2, PSA 87.22, QED 0.71
Compound (SMILES): CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: POJZIZBONPAWIV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Further kinetic evaluation of compounds supplied by Sanofi against AuroraA within a BIAcore3000 instrument
Measurement: Kd = 247.33 nM (pChEMBL 6.610000133514404)
Descriptors: MW 506.51, ALogP 3.74, HBA 7, HBD 3, PSA 116.32, QED 0.45
Compound (SMILES): CCCCCOc1ccc(Oc2ccc(O)cc2)cc1
InChIKey: JYQOLNAVBLFGQA-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of aminopeptidase activity of human recombinant leukotriene A4 hydrolase expressed in Escherichia coli assessed as p-nitroanilide release by spectrophotometry
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 272.34, ALogP 4.75, HBA 3, HBD 1, PSA 38.69, QED 0.74
Compound (SMILES): NCCOc1ccc(Oc2ccccc2)cc1
InChIKey: FBLANPWAVFBRNS-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of epoxide hydrolase activity of human leukotriene A4 hydrolase assessed as LTB4 level by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 229.28, ALogP 2.82, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): C(=C/c1nccc2c1[nH]c1ccccc12)\c1ccccc1
InChIKey: WUOUVVQREBRKTE-ZHACJKMWSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 270.34, ALogP 4.89, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): COc1ccc(/C=C/c2nccc3c2[nH]c2ccccc23)cc1
InChIKey: CIPNKLJOLITVMZ-DHZHZOJOSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors of Human alpha-Galactosidase Using Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 300.36, ALogP 4.9, HBA 2, HBD 1, PSA 37.91, QED 0.58
Compound (SMILES): COc1ccc(CNc2ncnc3cc(N(C)C)c([N+](=O)[O-])cc23)cc1Cl
InChIKey: UGUQXDRMBVVENM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 387.83, ALogP 3.88, HBA 7, HBD 1, PSA 93.42, QED 0.51
Compound (SMILES): COc1ccc(CNc2ncnc3cc(OC)c([N+](=O)[O-])cc23)cc1Cl
InChIKey: LBSAIKFIVXMTSX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 374.78, ALogP 3.82, HBA 7, HBD 1, PSA 99.41, QED 0.52
Compound (SMILES): C=CCc1c(O)c([N+](=O)[O-])cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
InChIKey: SMBSHEKWAHFALB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.82, ALogP 4.25, HBA 7, HBD 2, PSA 110.41, QED 0.35
Compound (SMILES): C=CCc1c(OC)c([N+](=O)[O-])cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
InChIKey: VMUKHPRZESMYQT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.85, ALogP 4.55, HBA 7, HBD 1, PSA 99.41, QED 0.33
Compound (SMILES): C=CCc1c(OC)c(N)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
InChIKey: KXWJPDDRBNEXAF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 384.87, ALogP 4.22, HBA 6, HBD 2, PSA 82.29, QED 0.47
Compound (SMILES): COc1cc(C2CC(c3ccccc3O)=NN2C(=S)Nc2ccccc2)ccc1O
InChIKey: WOEUYNMHIPCGSU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat liver homogenates preincubated for 60 mins
Measurement: IC50 = 40070 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.51, ALogP 4.65, HBA 5, HBD 3, PSA 77.32, QED 0.53
Compound (SMILES): COc1ccc(NC(=S)N2N=C(c3ccccc3O)CC2c2ccc(O)c(OC)c2)cc1
InChIKey: ZFOQLSACIVWGHD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat liver homogenates preincubated for 60 mins
Measurement: IC50 = 48900 nM (pChEMBL 4.309999942779541)
Descriptors: MW 449.53, ALogP 4.66, HBA 6, HBD 3, PSA 86.55, QED 0.49
Compound (SMILES): COc1cc(C2CC(c3ccccc3O)=NN2C(=S)Nc2ccc(C)cc2)ccc1O
InChIKey: UONGQVAFMQJEGK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat liver homogenates preincubated for 60 mins
Measurement: IC50 = 50640 nM (pChEMBL 4.300000190734863)
Descriptors: MW 433.53, ALogP 4.96, HBA 5, HBD 3, PSA 77.32, QED 0.5
Compound (SMILES): COc1cc(C2CC(c3ccc(O)cc3O)=NN2C(=S)Nc2ccccc2)ccc1O
InChIKey: ZPMBKMQFORSZLP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat liver homogenates preincubated for 60 mins
Measurement: IC50 = 65600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 435.51, ALogP 4.36, HBA 6, HBD 4, PSA 97.55, QED 0.45
Compound (SMILES): CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
InChIKey: DBRXOUCRJQVYJQ-CKNDUULBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-COV2 main protease expressed in Escherichia coli Rosetta cells using DABCYL-KTSAVLQSGFRKME-EDANS as substrate pre-incubated for 60 mins followed by substarte addition by FRET-based assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 470.61, ALogP 3.35, HBA 6, HBD 2, PSA 96.36, QED 0.49
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O
InChIKey: MTZBBNMLMNBNJL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.81, ALogP 2.56, HBA 4, HBD 3, PSA 109.49, QED 0.79
Compound (SMILES): Cc1cc(C)c2[nH]c(=O)n(CC(=O)Nc3ccc4c(c3)C[C@]3(C4)C(=O)NC(=O)N3C)c2c1
InChIKey: XHCAKWNVZUZGAU-HSZRJFAPSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 433.47, ALogP 1.6, HBA 5, HBD 3, PSA 116.3, QED 0.54
Compound (SMILES): Cc1cccc2c1[nH]c(=O)n2CC(=O)Nc1ccc2c(c1)C[C@]1(C2)C(=O)NC(=O)N1C
InChIKey: NYAZEXOYGVQHGA-JOCHJYFZSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 419.44, ALogP 1.3, HBA 5, HBD 3, PSA 116.3, QED 0.55
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)[nH]c4c(Cl)cccc43)cc1C2
InChIKey: BMUHTLJPRVHGBY-OAQYLSRUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 439.86, ALogP 1.64, HBA 5, HBD 3, PSA 116.3, QED 0.54
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: SMURNEUIYATOSV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 483.57, ALogP 5.23, HBA 5, HBD 2, PSA 93.45, QED 0.36
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(-c4ccccc4C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: BIPCJUYHEQBDLC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 497.6, ALogP 5.54, HBA 5, HBD 2, PSA 93.45, QED 0.33
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(-c4ccoc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: XMOANMMSPJBNRJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.53, ALogP 4.83, HBA 6, HBD 2, PSA 106.59, QED 0.38
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(-c4ccncc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: UFKREXXXYPUDAP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 484.56, ALogP 4.63, HBA 6, HBD 2, PSA 106.34, QED 0.38
Compound (SMILES): CNCC[C@H](c1ccccc1)n1c(=O)sc2ccccc21
InChIKey: GBPYXOBRYGPNKY-CQSZACIVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 298.41, ALogP 3.26, HBA 4, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): CCCn1c(=O)n([C@@H](CCNC)c2ccccc2)c2ccccc21
InChIKey: VBPKFUYKYAIDNV-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 323.44, ALogP 3.41, HBA 4, HBD 1, PSA 38.96, QED 0.72
Compound (SMILES): CNCC[C@@H](c1ccccc1)n1c(=O)n(C(C)C)c2cccc(F)c21
InChIKey: XCYJTWMYHQVABH-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 = 1408 nM (pChEMBL 5.849999904632568)
Descriptors: MW 341.43, ALogP 3.72, HBA 4, HBD 1, PSA 38.96, QED 0.74
Compound (SMILES): CNCC[C@@H](c1ccccc1)n1c(=O)n(-c2ccccc2)c2ccccc21
InChIKey: LYBIOYSWEAGQEQ-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 357.46, ALogP 3.99, HBA 4, HBD 1, PSA 38.96, QED 0.57
Compound (SMILES): Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccn4)n3)ccc21
InChIKey: WQNZGQPZKQQVSM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 398.39, ALogP 4.74, HBA 6, HBD 2, PSA 67.66, QED 0.51
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3[nH]ncc3c2)nc1NCc1ccccn1
InChIKey: OPWPQZXQSROBLU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 385.35, ALogP 4.12, HBA 6, HBD 3, PSA 91.41, QED 0.48
Compound (SMILES): O=C1Cc2cc(Nc3nccc(NCc4ccccn4)n3)ccc2N1
InChIKey: FGTLXELKCJOMEL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.37, ALogP 2.72, HBA 6, HBD 3, PSA 91.83, QED 0.67
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CC(=O)N3)nc1NCc1ccccn1
InChIKey: MRGDFKGWULXLAK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 346.39, ALogP 3.03, HBA 6, HBD 3, PSA 91.83, QED 0.66
Compound (SMILES): O=C1Cc2cc(Nc3ncc(Cl)c(NCc4ccccn4)n3)ccc2N1
InChIKey: GIEASVWUYRFSSI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 366.81, ALogP 3.38, HBA 6, HBD 3, PSA 91.83, QED 0.64
Compound (SMILES): CCCc1c(OC)c(NC(=O)C(F)(F)F)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
InChIKey: VENMPUTVGFIXPY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 482.89, ALogP 5.37, HBA 6, HBD 2, PSA 85.37, QED 0.45
Compound (SMILES): CCCc1c(OC)c(NC(=O)CN)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
InChIKey: CSRKOIIDWZOVAA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 443.94, ALogP 3.76, HBA 7, HBD 3, PSA 111.39, QED 0.46
Compound (SMILES): CCCc1c(OC)c(NC(C)=O)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
InChIKey: JOGFZFCSLPUFNN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 428.92, ALogP 4.82, HBA 6, HBD 2, PSA 85.37, QED 0.53
Compound (SMILES): CCCc1c(OC)c(NC(=O)C2CC2)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
InChIKey: XLYBDSSGUFSUAT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 454.96, ALogP 5.21, HBA 6, HBD 2, PSA 85.37, QED 0.46
Compound (SMILES): COc1ccc(NC(=S)N2N=C(c3ccc(O)cc3O)CC2c2ccc(O)c(OC)c2)cc1
InChIKey: XUUKOWGPQSYKBO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat liver homogenates preincubated for 60 mins
Measurement: IC50 = 53360 nM (pChEMBL 4.269999980926514)
Descriptors: MW 465.53, ALogP 4.37, HBA 7, HBD 4, PSA 106.78, QED 0.41
Compound (SMILES): Oc1ccc(C2CC(c3ccc(O)cc3O)=NN2C(=S)Nc2ccccc2)cc1
InChIKey: LTMZJAGNMRMHDK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat liver homogenates preincubated for 60 mins
Measurement: IC50 = 58600 nM (pChEMBL 4.230000019073486)
Descriptors: MW 405.48, ALogP 4.35, HBA 5, HBD 4, PSA 88.32, QED 0.48
Compound (SMILES): COc1ccc(NC(=S)N2N=C(c3ccc(O)cc3O)CC2c2ccc(O)cc2)cc1
InChIKey: FFTLDDJXCOXDAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat liver homogenates preincubated for 60 mins
Measurement: IC50 = 69550 nM (pChEMBL 4.159999847412109)
Descriptors: MW 435.51, ALogP 4.36, HBA 6, HBD 4, PSA 97.55, QED 0.45
Compound (SMILES): COc1ccc(OC)c([C@@H]2O[C@H](CNC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c1
InChIKey: WEZWMQUFMRFDPK-BBZHULIZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 653.68, ALogP 4.96, HBA 10, HBD 1, PSA 135.69, QED 0.17
Compound (SMILES): O=C1C=CC(=O)C([C@@H]2O[C@H](CNC(=O)c3ccccc3)[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)=C1
InChIKey: GZBIIMVNXVYEDM-ZNOUKXQUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 581.58, ALogP 2.63, HBA 9, HBD 2, PSA 145.3, QED 0.3
Compound (SMILES): Nc1nc2cc(Cl)ccc2o1
InChIKey: YGCODSQDUUUKIV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 168.58, ALogP 2.06, HBA 3, HBD 1, PSA 52.05, QED 0.66
Compound (SMILES): Cc1cc(=O)oc2c(C)c(O)ccc12
InChIKey: MVMMGVPSTRNMSV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by fluorimetric method
Measurement: IC50 = 71320 nM (pChEMBL 4.150000095367432)
Descriptors: MW 190.2, ALogP 2.12, HBA 3, HBD 1, PSA 50.44, QED 0.65
Compound (SMILES): O=c1oc2cc(O)ccc2c2c1CCC2
InChIKey: HLHZQJPJPNQANY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by fluorimetric method
Measurement: IC50 = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 202.21, ALogP 1.99, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)[nH]c4c(F)cccc43)cc1C2
InChIKey: NIKYCDHDKGOTMQ-OAQYLSRUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 423.4, ALogP 1.13, HBA 5, HBD 3, PSA 116.3, QED 0.55
Compound (SMILES): COc1cccc2c1[nH]c(=O)n2CC(=O)Nc1ccc2c(c1)C[C@]1(C2)C(=O)NC(=O)N1C
InChIKey: DGMFQFKGYGSDTA-JOCHJYFZSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 435.44, ALogP 1, HBA 6, HBD 3, PSA 125.53, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)[nH]c(=O)n2CC(=O)Nc1ccc2c(c1)C[C@]1(C2)C(=O)NC(=O)N1C
InChIKey: XWCIULWZKLFZMU-JOCHJYFZSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 419.44, ALogP 1.3, HBA 5, HBD 3, PSA 116.3, QED 0.55
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)[nH]c4cc(Cl)ccc43)cc1C2
InChIKey: LBPUSFWOWZWBLY-OAQYLSRUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 439.86, ALogP 1.64, HBA 5, HBD 3, PSA 116.3, QED 0.54
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(N4CCOCC4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: HQQOFEIOQWARCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 492.58, ALogP 3.4, HBA 7, HBD 2, PSA 105.92, QED 0.5
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(N4CCCC4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: JPQLNXQUXRQYHE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 476.58, ALogP 4.17, HBA 6, HBD 2, PSA 96.69, QED 0.51
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1ccc(C)c(C)c1
InChIKey: RJGZDIPTAGBJQV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 4.67 nM (pChEMBL 8.329999923706055)
Descriptors: MW 275.78, ALogP 4.47, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CNCc1cc(C(F)(F)F)ccc1Oc1ccc(C)cc1
InChIKey: VHTSIIQUFKEBDS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 74.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 295.3, ALogP 4.53, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CNCc1cc(F)ccc1Oc1ccccc1
InChIKey: JDHPXUQPTBDLHJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 231.27, ALogP 3.34, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): O=C1Cc2cc(Nc3ncc(Br)c(NCc4ccccn4)n3)ccc2N1
InChIKey: IGFFFJZWKLOHRI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 411.26, ALogP 3.48, HBA 6, HBD 3, PSA 91.83, QED 0.6
Compound (SMILES): N#Cc1cnc(Nc2ccc3c(c2)CC(=O)N3)nc1NCc1ccccn1
InChIKey: NZMLNSPBNGKNHW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 357.38, ALogP 2.59, HBA 7, HBD 3, PSA 115.62, QED 0.64
Compound (SMILES): O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccn4)n3)ccc2N1
InChIKey: DAJMEJBPGNBYEH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 400.36, ALogP 3.74, HBA 6, HBD 3, PSA 91.83, QED 0.6
Compound (SMILES): CN(c1cccc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)c1)S(C)(=O)=O
InChIKey: NZNRLSKYWIKFMQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 506.51, ALogP 3.74, HBA 7, HBD 3, PSA 116.32, QED 0.45
Compound (SMILES): CCCc1c(OC)c(NC(=O)CC)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
InChIKey: XMHZMVYBNWXEOZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 442.95, ALogP 5.21, HBA 6, HBD 2, PSA 85.37, QED 0.47
Compound (SMILES): CCCc1c(OC)c(NC(=O)C(C)(C)C)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
InChIKey: IYCLHOYLIPFMDL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 471, ALogP 5.85, HBA 6, HBD 2, PSA 85.37, QED 0.43
Compound (SMILES): COc1ccc(CNc2ncnc3c(CCN4CCCCC4)c(OC)c(NC(=O)C(F)(F)F)cc23)cc1Cl
InChIKey: IBIOIBXTTFIPRP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 552, ALogP 5.44, HBA 7, HBD 2, PSA 88.61, QED 0.37
Compound (SMILES): COc1ccc(CNc2ncnc3c(CCN(C)C)c(OC)c(NC(=O)C(F)(F)F)cc23)cc1Cl
InChIKey: HWPFUACZXJSGTJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 511.93, ALogP 4.52, HBA 7, HBD 2, PSA 88.61, QED 0.44
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc21
InChIKey: RDCUCMDUDZPOOV-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 kinase (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 514.68, ALogP 5.16, HBA 9, HBD 3, PSA 92.16, QED 0.28
Compound (SMILES): COC(C)(C)CCn1nc(Nc2ccccc2)c2cnc(Nc3ccccc3)nc21
InChIKey: GPWSEJBSHLTMLT-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 402.5, ALogP 5.13, HBA 7, HBD 2, PSA 76.89, QED 0.43
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccccc3)nc21
InChIKey: KAFUZFJSHOPUIZ-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 430.56, ALogP 5.75, HBA 7, HBD 2, PSA 76.89, QED 0.37
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccccc3)nc21
InChIKey: CILRCMNRVGRQJH-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 471.39, ALogP 6.44, HBA 7, HBD 2, PSA 76.89, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N[C@H]2[C@H]3CC[C@@](C)([C@H]2O)C3(C)C)cc1
InChIKey: RMTYNAPTNBJHQI-LLDVTBCESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.48, ALogP 2.17, HBA 4, HBD 3, PSA 95.5, QED 0.76
Compound (SMILES): COc1c(O)ccc2c3c(c(=O)oc12)CCC3
InChIKey: IJAWHLPCANTTRN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by fluorimetric method
Measurement: IC50 = 63530 nM (pChEMBL 4.199999809265137)
Descriptors: MW 232.24, ALogP 2, HBA 4, HBD 1, PSA 59.67, QED 0.76
Compound (SMILES): Cc1c(O)ccc2c3c(c(=O)oc12)CCCC3
InChIKey: OLCPVIMTGKFYJC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 230.26, ALogP 2.69, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): COc1c(O)ccc2c3c(c(=O)oc12)CCCC3
InChIKey: LYZONZZZHMCKPP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by fluorimetric method
Measurement: IC50 = 50200 nM (pChEMBL 4.300000190734863)
Descriptors: MW 246.26, ALogP 2.39, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1cc(OCC(C)=O)cc2oc(=O)ccc12
InChIKey: BWTKPATVPFCUNN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by fluorimetric method
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 248.23, ALogP 1.77, HBA 5, HBD 0, PSA 65.74, QED 0.77
Compound (SMILES): COc1c(OC2CCCC2=O)ccc2ccc(=O)oc12
InChIKey: KOWUPRYYOKHDTR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by fluorimetric method
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 274.27, ALogP 2.3, HBA 5, HBD 0, PSA 65.74, QED 0.8
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)[nH]c4cc(F)ccc43)cc1C2
InChIKey: QXTMTWFBFRSKBE-OAQYLSRUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 423.4, ALogP 1.13, HBA 5, HBD 3, PSA 116.3, QED 0.55
Compound (SMILES): COc1ccc2c(c1)[nH]c(=O)n2CC(=O)Nc1ccc2c(c1)C[C@]1(C2)C(=O)NC(=O)N1C
InChIKey: XXORBJICMTTYQU-JOCHJYFZSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 435.44, ALogP 1, HBA 6, HBD 3, PSA 125.53, QED 0.53
Compound (SMILES): Cc1ccc2[nH]c(=O)n(CC(=O)Nc3ccc4c(c3)C[C@]3(C4)C(=O)NC(=O)N3C)c2c1
InChIKey: QJXAKMANTOSVOL-JOCHJYFZSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 419.44, ALogP 1.3, HBA 5, HBD 3, PSA 116.3, QED 0.55
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)[nH]c4ccc(Cl)cc43)cc1C2
InChIKey: YPTBJCITJWKJGT-OAQYLSRUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 439.86, ALogP 1.64, HBA 5, HBD 3, PSA 116.3, QED 0.54
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: RUEHEMMKOYGDGT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 296.2, ALogP 4.85, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CNCc1cc(F)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: FQEBOQLYHASAOY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 300.16, ALogP 4.64, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CN(C)Cc1cc(N)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: NMVPOKRBXPYPSQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 4.99 nM (pChEMBL 8.300000190734863)
Descriptors: MW 311.21, ALogP 4.43, HBA 3, HBD 1, PSA 38.49, QED 0.85
Compound (SMILES): CNCc1ccccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: CPHHHCKJXRNBLC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 4.02 nM (pChEMBL 8.399999618530273)
Descriptors: MW 282.17, ALogP 4.51, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CN(C)Cc1cc(CC(N)=O)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: WNUWIJYSIXZFML-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 2.43 nM (pChEMBL 8.609999656677246)
Descriptors: MW 353.25, ALogP 3.88, HBA 3, HBD 1, PSA 55.56, QED 0.86
Compound (SMILES): CSc1ccc(Oc2ccccc2CN(C)C)cc1
InChIKey: OTZOXYLBDMECOK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 273.4, ALogP 4.26, HBA 3, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)c1
InChIKey: SJMCNVUMRNUOKS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) (410 to 689 residues) assessed as reduction in poly(Glu-Tyr) phosphorylation using poly (Glu,Tyr) as substrate by ELISA-based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 477.47, ALogP 3.75, HBA 7, HBD 3, PSA 113.08, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F
InChIKey: CJXWCEYBQNLEOH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 477.47, ALogP 3.75, HBA 7, HBD 3, PSA 113.08, QED 0.5
Compound (SMILES): O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccc4S(=O)(=O)N4CCCC4)n3)ccc2N1
InChIKey: CKRPEFXFIJADJE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 532.55, ALogP 4.13, HBA 7, HBD 3, PSA 116.32, QED 0.42
Compound (SMILES): O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCCCNC4=O)n3)ccc2N1
InChIKey: OEVBGOMMLVZIHM-CQSZACIVSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 420.4, ALogP 2.81, HBA 6, HBD 4, PSA 108.04, QED 0.61
Compound (SMILES): CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1
InChIKey: GQHHHBATDOXAEP-MEZCUPPISA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Inhibition of TNFalpha-induced IkappaBalpha (unknown origin) phosphorylation expressed in human HeLa cells pretreated 30 mins before TNFalpha addition measured up to 120 mins by ELISA in presence of proteasome inhibitor MG-132
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 470.61, ALogP 3.54, HBA 6, HBD 3, PSA 104.06, QED 0.42
Compound (SMILES): C=CCc1c(OC)c(NC(=O)CC)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
InChIKey: RZNXAUVMTXWAMP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 440.93, ALogP 4.99, HBA 6, HBD 2, PSA 85.37, QED 0.46
Compound (SMILES): C=CCc1c(OC)c(NC(=O)CCC)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
InChIKey: GBFSKOOTCYHLBN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 454.96, ALogP 5.38, HBA 6, HBD 2, PSA 85.37, QED 0.4
Compound (SMILES): COc1ccc(CNc2ncnc3c(CCO)c(OC)c(NC(C)=O)cc23)cc1Cl
InChIKey: YZMXAIKXCRWLSJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 430.89, ALogP 3.41, HBA 7, HBD 3, PSA 105.6, QED 0.5
Compound (SMILES): COc1ccc(CNc2ncnc3c(CCO)c(OC)c(NC(=O)c4ccccn4)cc23)cc1Cl
InChIKey: OSVFHFSXQMNPLN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 493.95, ALogP 4.09, HBA 8, HBD 3, PSA 118.49, QED 0.32
Compound (SMILES): NNS(=O)(=O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: UWALZFACAZHTQM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1 nM (pChEMBL 9)
Descriptors: MW 260.23, ALogP -0.76, HBA 5, HBD 4, PSA 146.79, QED 0.41
Compound (SMILES): O=C(O)C1CCCCC1c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
InChIKey: CAVIJGGXNIURPI-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of SIGKAFKILGYPDYD binding to biotinylated Gbeta1gamma2 (unknown origin) incubated for 1 hr by phage ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 370.36, ALogP 3.37, HBA 6, HBD 4, PSA 128.2, QED 0.4
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(C)cc(F)cc2C)c2cnc(Nc3ccccc3)nc21
InChIKey: OTMWAKOGGPPKJE-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 448.55, ALogP 5.88, HBA 7, HBD 2, PSA 76.89, QED 0.35
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(C)cc(C)cc2C)c2cnc(Nc3ccccc3)nc21
InChIKey: VXBAJSBOXKDNSO-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 444.58, ALogP 6.05, HBA 7, HBD 2, PSA 76.89, QED 0.34
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc21
InChIKey: SBJZGWKETAEEGB-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 555.51, ALogP 5.85, HBA 9, HBD 3, PSA 92.16, QED 0.24