lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc([C@H]4CC[C@@H](C(=O)NO)CC4)ccc3OCC)nc12
InChIKey: OLKDVNRJRHYWKX-GASCZTMLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 453.54, ALogP 3.45, HBA 7, HBD 3, PSA 122.13, QED 0.37
Compound (SMILES): CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cccc(C(F)(F)F)c2)c(F)c1
InChIKey: CMGWPZPIBTZFRI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET phosphorylation in human TT cells after 2 hrs by ELISA
Measurement: IC50 = 111.1 nM (pChEMBL 6.949999809265137)
Descriptors: MW 434.39, ALogP 4.78, HBA 3, HBD 2, PSA 71.19, QED 0.55
Compound (SMILES): C=CC(=O)N1CC[C@@H](Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3ncn(C(C)C)c3n2)C1
InChIKey: GSLCJCBURXKYPH-HXUWFJFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 489.63, ALogP 3.1, HBA 9, HBD 2, PSA 94.45, QED 0.49
Compound (SMILES): Cl.Cl.FCCOc1ccc(CCN2CCN(CCc3ccccc3)CC2)cc1
InChIKey: LDSQHAOZFBJFNQ-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]dopamine uptake at VMAT2 in rat striatal synaptic vesicles by scintillation spectrometry
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 356.49, ALogP 3.44, HBA 3, HBD 0, PSA 15.71, QED 0.68
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3scc(-c4ccc(OCCCS(C)(=O)=O)cc4C)c3c2)cc1
InChIKey: UMNFFEMEHHMLRF-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: In Vitro Assay GPR40 Calcium Flux Assay: Compounds were tested in a calcium flux assay using transfected HEK293 cells stably expressing either human GPR40 or rat GPR40. Human GPR40 expressing cells were cultured in DMEM-High Glucose media supplemented with 10% fetal bovine serum, 1× L-Glutamine, 1× Penicillin/Streptomycin and 500 μg/mL G418. Rat GPR40 expressing cells were cultured in DMEM-High Glucose media supplemented with 10% fetal bovine serum and 1 μg/mL puromycin. Cells were plated into poly-D-lysine coated 384-well plates and cultured overnight in a 37° C. humidified tissue culture incubator under 5% CO2/90% O2 atmosphere. On the day of the experiment, the culture media was replaced with assay buffer (HBSS, 20 mM HEPES, 0.1% BSA) and the cells incubated at 37° C. for 1 h. Calcium-sensitive fluorescent dye (Fluo 8 No-Wash Calcium Dye, ABD Bioquest) was then added and the cells incubated for another 30 min at 37° C. followed by 15 min at room temperature while protected from the light. The cell plate and a plate of diluted compounds of Formula (I) were loaded into a fluorescent plate reader that added compounds onto the cells while measuring the fluorescence intensity of each well. The plate reader recorded fluorescence intensity at 1 second intervals for 8 min and provided the data for analysis in an Excel format. EC50 values were calculated using Prism (GraphPad) software.
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 600.77, ALogP 6.13, HBA 8, HBD 1, PSA 107.06, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(Sc3ccccc3CP(=O)(O)O)cc2)cc1
InChIKey: PODNKRIBIVAYAU-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP-12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 386.41, ALogP 5.19, HBA 3, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(-c2ccc(F)cc2)c(-c2ccccc2)c1Br
InChIKey: PIQOYHIXPCHSAL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant human Cav3.3 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.33, ALogP 6.31, HBA 4, HBD 1, PSA 56.15, QED 0.28
Compound (SMILES): CCCCNc1nc(N)nc2cccc(OCc3cccnc3)c12
InChIKey: VLUBTOWPSSUPGL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 3.4, HBA 6, HBD 2, PSA 85.95, QED 0.65
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CCN(c3ccccc3)CC1)C2
InChIKey: XMJQXVBVBFLUHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta scintillation counting analysis
Measurement: Ki = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 376.5, ALogP 2.4, HBA 4, HBD 1, PSA 38.82, QED 0.89
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccccn1
InChIKey: UBHBBJTWGBRHBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from serotonin 5-HT2C receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 9.57 nM (pChEMBL 8.020000457763672)
Descriptors: MW 393.32, ALogP 3.33, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): CC(C)(O)CNC(=O)CC1CSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIKey: DUBUCROMSYFQOW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 604.57, ALogP 4.08, HBA 6, HBD 3, PSA 106.94, QED 0.41
Compound (SMILES): CC(C)CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)C[C@@H]1C
InChIKey: WHDYUSOWFWKVTD-UWJYYQICSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of full-length C-terminal his-tagged human recombinant CHIT1 catalytic domain (1 to 386 residues) expressed in HEK293F cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 446.04, ALogP 3.28, HBA 6, HBD 2, PSA 77.31, QED 0.71
Compound (SMILES): C[C@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC3CCCC3)nc2N1C1CCCC1
InChIKey: HTPNGOWITIWAHM-FQEVSTJZSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BRDT-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin-JQ1 competition assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 561.73, ALogP 4.48, HBA 8, HBD 2, PSA 102.93, QED 0.51
Compound (SMILES): C=CCNCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)c(CC=C)c1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
InChIKey: HENPKZVJQYPDCY-HBZGSTDOSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at Galpha13-Rluc2/Gbeta1/GFP10-Ggamma1 fused human NTS1 expressed in CHO-K1 cell membranes assessed as Galpha13 activation after 5 mins by BRET assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 841.11, ALogP 2.17, HBA 10, HBD 9, PSA 258.31, QED 0.04
Compound (SMILES): CCS(=O)(=O)c1ccc(O[C@@H](C)C(F)(F)F)c(C(=O)N2Cc3cn(-c4ccnc(C)c4)nc3C2)c1
InChIKey: WWXURZJVUUIGAA-HNNXBMFYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of GlyT1 in primary rat cortical neurons assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 508.52, ALogP 3.85, HBA 7, HBD 0, PSA 94.39, QED 0.5
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCCCC2)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: YUKODIVVRQEHLF-UBLLTGQXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 3 mins
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 866, ALogP -0.69, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CC1(C)CCN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc21
InChIKey: IFPBFPWEKKDYCO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4-tagged human LXRalpha assessed as receptor activation expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 485.42, ALogP 5.01, HBA 3, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(Nc2cccc(N3CCCC3)n2)c1
InChIKey: PRWIWVOUYIOPPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHO-K1 cell membranes after 1.5 hrs by liquid scintillation counting assay
Measurement: Ki = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 407.91, ALogP 5.72, HBA 4, HBD 3, PSA 69.29, QED 0.51
Compound (SMILES): C[C@@H]1SC(c2ccccc2)=N[C@H]1CO
InChIKey: YNQFPPQZWZBEHD-WPRPVWTQSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human 5-HT1E receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 207.3, ALogP 1.93, HBA 3, HBD 1, PSA 32.59, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN(S(=O)(=O)c1ccc(NC(C)=O)cc1)CC2
InChIKey: MATVLUWHSFXXRL-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of human PDE1A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.55, ALogP 3.72, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): CC1(C)CN[C@H](c2cc(Cl)cc(Cl)c2)[C@@H](Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)O1
InChIKey: NASMQJIAKMAEMO-MSOLQXFVSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -65 mV holding potential by patch clamp electrophysiology
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 551.42, ALogP 4.77, HBA 8, HBD 2, PSA 102.44, QED 0.46
Compound (SMILES): O=c1n(-c2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)cnn1C1CCCC1
InChIKey: WDXZVHHWCJPPSJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 10 mins with substrate followed by NADPH addition measured after 15 mins by LC/MS/MS analysis
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 504.45, ALogP 2.49, HBA 10, HBD 1, PSA 116.54, QED 0.38
Compound (SMILES): COC(=O)Cc1ccc(OCC(O)CN2CCN(c3ccccc3C)CC2)cc1
InChIKey: MKDLOHRBMAELGX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at alpha1D-adrenoreceptor in Sprague-Dawley rat thoracic aorta assessed as relaxation of (-)-noradrenaline-induced contractile response
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 398.5, ALogP 2.27, HBA 6, HBD 1, PSA 62.24, QED 0.69
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)cc(C2(S(C)(=O)=O)CC2)n1
InChIKey: RAHOFRAHNZADFH-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length His-tagged p110gamma expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 457.48, ALogP 2.4, HBA 8, HBD 1, PSA 111.3, QED 0.75
Compound (SMILES): CCCCCC(C)(O)C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1
InChIKey: XSQHRDAGSMEMIV-OOCGPYGYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in CHO cells assessed as increase in intracellular cAMP level by EIA
Measurement: EC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 425.62, ALogP 5.2, HBA 6, HBD 2, PSA 87.49, QED 0.27
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3scc(-c4ccccc4C)c3c2)cc1
InChIKey: IFJPIRMEBCTCNN-QFIPXVFZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: In Vitro Assay GPR40 Calcium Flux Assay: Compounds were tested in a calcium flux assay using transfected HEK293 cells stably expressing either human GPR40 or rat GPR40. Human GPR40 expressing cells were cultured in DMEM-High Glucose media supplemented with 10% fetal bovine serum, 1× L-Glutamine, 1× Penicillin/Streptomycin and 500 μg/mL G418. Rat GPR40 expressing cells were cultured in DMEM-High Glucose media supplemented with 10% fetal bovine serum and 1 μg/mL puromycin. Cells were plated into poly-D-lysine coated 384-well plates and cultured overnight in a 37° C. humidified tissue culture incubator under 5% CO2/90% O2 atmosphere. On the day of the experiment, the culture media was replaced with assay buffer (HBSS, 20 mM HEPES, 0.1% BSA) and the cells incubated at 37° C. for 1 h. Calcium-sensitive fluorescent dye (Fluo 8 No-Wash Calcium Dye, ABD Bioquest) was then added and the cells incubated for another 30 min at 37° C. followed by 15 min at room temperature while protected from the light. The cell plate and a plate of diluted compounds of Formula (I) were loaded into a fluorescent plate reader that added compounds onto the cells while measuring the fluorescence intensity of each well. The plate reader recorded fluorescence intensity at 1 second intervals for 8 min and provided the data for analysis in an Excel format. EC50 values were calculated using Prism (GraphPad) software.
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.59, ALogP 6.32, HBA 5, HBD 1, PSA 63.69, QED 0.29
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(N4CCOCC4)cc3)cc2[nH]1)C(C)C
InChIKey: NLTMESNPGKZGSV-CNGYLHDYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.382 nM (pChEMBL 9.420000076293945)
Descriptors: MW 917.12, ALogP 7.45, HBA 11, HBD 4, PSA 190.35, QED 0.1
Compound (SMILES): CC(C)c1ccc(CC(=O)NC(C)c2ccn(Cc3ccc(F)c(F)c3)n2)cc1
InChIKey: HOGFUDSYCIPQTO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 397.47, ALogP 4.75, HBA 3, HBD 1, PSA 46.92, QED 0.63
Compound (SMILES): CCCc1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIKey: AQAKDTKUGCYGFM-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-AVP from human OXR receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 293.41, ALogP 4.62, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: JXQZTEXAQLHFFG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human M1 mAChR expressed in CHO cells assessed as inhibition of oxotremorine M-stimulated calcium influx preincubated for 10 mins followed by oxotremorine M addition by Fluo-4 NW dye based fluorescence assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 588.75, ALogP 6.89, HBA 6, HBD 2, PSA 85.25, QED 0.16
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc31)C2
InChIKey: CRYRQUNNVGZTRP-QTBKOHNUSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 569.72, ALogP 6.55, HBA 6, HBD 2, PSA 79.26, QED 0.3
Compound (SMILES): O=c1[nH]c(Cc2ccccn2)nc2c1cnn2C1CCOCC1
InChIKey: BZTIJCSHNVZMES-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human PDE9A expressed in Escherichia coli DH10 by scintillation proximity assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 311.35, ALogP 1.46, HBA 6, HBD 1, PSA 85.69, QED 0.79
Compound (SMILES): CCCCCCOc1ccc2c(CCC(=O)O)c(C(=O)O)[nH]c2c1
InChIKey: LTXBACRGTNTVAA-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Displacement of [3H]PSB-12150 from human GPR17 expressed in CHO cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 333.38, ALogP 3.84, HBA 3, HBD 3, PSA 99.62, QED 0.57
Compound (SMILES): Cl.N[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1COc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIKey: IIOWFZPZZPHUIH-LJLRIERRSA-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 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 512, ALogP 5.08, HBA 6, HBD 2, PSA 94.31, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ccnc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: BVNDWJSTWPXVCD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/exon 19 deletion mutant phosphorylation in human PC9-DRH cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): O=C(Cc1ccc(C2CC(F)(F)C2)cc1)Nc1ccn(Cc2ccc(F)c(F)c2)n1
InChIKey: YMZQWRKBOMOMLK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 417.41, ALogP 4.9, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): Cn1c(=[Se])ccc2ccccc21
InChIKey: YRDMEKFVUWTAOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 222.15
Compound (SMILES): O=C(NO)c1ccc(Cn2ccc3cc(C(=O)c4ccc(Cl)cc4)ccc32)cc1
InChIKey: KOVHMRAUXRGIOE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using RHKKAc peptide as substrate
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 404.85, ALogP 4.69, HBA 4, HBD 2, PSA 71.33, QED 0.29
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCCCC4=C5C(C)=CC(C)=[N+]5[B-](F)(F)n5c(C)cc(C)c54)cc3)[nH]c2c1=O
InChIKey: SSMBHKCARNXPJQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 645.52
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: RSAJRPQZDKCHJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase-4 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 4375 nM (pChEMBL 5.360000133514404)
Descriptors: MW 511.99, ALogP 4.13, HBA 6, HBD 2, PSA 120.49, QED 0.4
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC[C@@H](NS(C)(=O)=O)C2)n1
InChIKey: VWQDLBTXNFBSBK-CYBMUJFWSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 524.55, ALogP 1.12, HBA 11, HBD 1, PSA 127.6, QED 0.48
Compound (SMILES): COc1cccc(C2c3ccccc3CCN2CCC(=O)NO)c1
InChIKey: OGNNCXBBCAIXRH-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HDAC3 (395 to 489 residues)/human NCOR2 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 326.4, ALogP 2.54, HBA 4, HBD 2, PSA 61.8, QED 0.65
Compound (SMILES): CCc1cccc(Cl)c1COc1ccc2c(c1)OCC21CCCN(CCC(=O)O)C1.Cl
InChIKey: LMTLWIFEGPTWEI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 429.94, ALogP 4.68, HBA 4, HBD 1, PSA 59, QED 0.69
Compound (SMILES): CCCCC/C=C\[C@H](C)/C=C\C/C=C\C/C=C\CCCC(=O)NCCCl
InChIKey: BRBPRVJBRBTKSZ-VVFVXTANSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 380.02, ALogP 6.73, HBA 1, HBD 1, PSA 29.1, QED 0.18
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)cc3)cc3nc(Nc4c(Cl)cccc4Cl)[nH]c23)O1
InChIKey: ABSVLRWGUIGOPF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human whole blood assessed as inhibition of LPS-induced PGE2 production measured after 20 to 24 hrs
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 535.35, ALogP 7.6, HBA 4, HBD 3, PSA 79.04, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: MLQJIASFGMOPPF-HGVOXRFESA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of full length FLAG-tagged KDM4A (unknown origin) expressed in human HeLa cells assessed as increase in H3K9me3 levels after 24 hrs by DAPI staining based immunofluorescence assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1615.94
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2ccc3ncnc(Nc4cccc(C(=O)OC)c4)c3c2)cnc1OC
InChIKey: KPFSIXJFIXKKJO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin) using PIP2 as substrate by ELISA
Measurement: IC50 = 4936 nM (pChEMBL 5.309999942779541)
Descriptors: MW 493.55, ALogP 3.99, HBA 9, HBD 2, PSA 132.4, QED 0.35
Compound (SMILES): O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c(-c3ccc(O)cc3)ccc(CO)c21
InChIKey: WPQUIEAOMUTJEF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 preincubated for 30 mins followed by McaPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate addition measured by fluorescence assay
Measurement: IC50 = 18320 nM (pChEMBL 4.739999771118164)
Descriptors: MW 440.45, ALogP 4.43, HBA 6, HBD 4, PSA 107.22, QED 0.35
Compound (SMILES): CCOC(=O)N1CCc2c(c3cc(OC)ccc3n2CC(=O)O)C1
InChIKey: DCDAZZGJAFXXQQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant human AKR1B10
Measurement: IC50 = 9434 nM (pChEMBL 5.03000020980835)
Descriptors: MW 332.36, ALogP 2.25, HBA 5, HBD 1, PSA 81, QED 0.93
Compound (SMILES): Cl.Cl.FCCOc1ccc(CCN2CCN(CCc3ccccc3Cl)CC2)cc1
InChIKey: ABOPZMLMKHNRNY-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]dopamine uptake at VMAT2 in rat striatal synaptic vesicles by scintillation spectrometry
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 390.93, ALogP 4.09, HBA 3, HBD 0, PSA 15.71, QED 0.64
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1ccccn1
InChIKey: GETPGIISNJJXHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from serotonin 5-HT2C receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 342.42, ALogP 2.16, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(-c3cncc(F)c3)nc2C1)C(F)(F)F
InChIKey: AAMMWJACZPQZNL-LBPRGKRZSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of GlyT1 in primary rat cortical neurons assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 498.46, ALogP 3.3, HBA 7, HBD 0, PSA 94.39, QED 0.5
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCCCCCNC(=O)Oc2cccc(-c3ccccc3)c2)c1
InChIKey: JZRWOLAQYNZKJE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH1 in Wistar rat brain homogenates using [3H]anandamide as substrate incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 531.7, ALogP 6.43, HBA 5, HBD 2, PSA 79.9, QED 0.21
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc(C(=O)NO)c1)Nc1ccccc1
InChIKey: DJCQQPHNNSVEMJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 349.37, ALogP 0.72, HBA 5, HBD 4, PSA 124.6, QED 0.45
Compound (SMILES): N#Cc1ccc(-c2cccc(F)c2)c(C(=O)N2Cc3cn(-c4cncc(F)c4)nc3C2)c1
InChIKey: LZOXZIGBRAVWHE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1c expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 427.41, ALogP 4.24, HBA 5, HBD 0, PSA 74.81, QED 0.49
Compound (SMILES): CC1=C(CC(=O)NCCCCOc2ccc(S(N)(=O)=O)cc2)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1
InChIKey: BEMLJBASQWGZER-WPWMEQJKSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase-4 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 7737 nM (pChEMBL 5.110000133514404)
Descriptors: MW 582.72, ALogP 4.9, HBA 5, HBD 2, PSA 121.55, QED 0.25
Compound (SMILES): Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(C)cc2c1=O
InChIKey: XJMNPBHPWJVLLJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 380.45, ALogP 3.86, HBA 6, HBD 0, PSA 52.71, QED 0.4
Compound (SMILES): CC(=O)N1c2ccc(-c3cc[nH]c3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: NGBVNAZGPQQGHB-SCLBCKFNSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His-tagged BRD2 bromodomain 1 (unknown origin) by SPR assay
Measurement: Kd = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 355.44, ALogP 4, HBA 3, HBD 2, PSA 74.43, QED 0.87
Compound (SMILES): COc1ccccc1NC(=[Se])NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: LPKQBPKULCOWBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 412.37
Compound (SMILES): COc1cc(/C=C/c2ccc(C3=C(c4ccc(O)cc4)C4CC(S(=O)(=O)Oc5ccc(Br)cc5)C3O4)cc2)cc(OC)c1
InChIKey: JEGRIHNFSNPSSR-ONEGZZNKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ERalpha expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: IC50 = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 661.57, ALogP 7.2, HBA 7, HBD 1, PSA 91.29, QED 0.15
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccccc43)S2)c1
InChIKey: GPVQCLNAYXPBGF-YPKPFQOOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human transmembrane carbonic anhydrase 4 by stopped-flow CO2 hydrase assay
Measurement: Ki = 1972.7 nM (pChEMBL 5.710000038146973)
Descriptors: MW 400.44, ALogP 1.55, HBA 6, HBD 3, PSA 130.72, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4c(N5CCCCC5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
InChIKey: KZEXEUUUKZMMBT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR L858R/T790M double mutant (unknown origin) using Poly (Glu, Tyr) as substrate after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 495.64, ALogP 4.65, HBA 9, HBD 2, PSA 85.34, QED 0.4
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c(C)[nH]c2cc(C(=N)N)ccc12
InChIKey: FVOAURGQNYSTPO-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of KLK6 (unknown origin) expressed in Pichia pastoris pre-incubated for 10 mins before Boc-ValProArg-AMC substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 458.52, ALogP 3.29, HBA 6, HBD 4, PSA 138.88, QED 0.19
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)c3ccccn3)CC2)cc1
InChIKey: HPTPMNWVCYHBAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from serotonin 5-HT2C receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 2.03, HBA 5, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): CO[C@H]1CNC[C@@H](OCC2CCC(F)(F)CC2)[C@@H]1Nc1ncc(-c2cncc(C)c2)c2cc(C)c(=O)[nH]c12
InChIKey: YDPMMWAOCCOULO-JBRSBNLGSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to partial length human ATAD2A (Q981 to R1108) expressed in bacterial expression system by Bromoscan method
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 527.62, ALogP 4.21, HBA 7, HBD 3, PSA 101.16, QED 0.42
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4cc[nH]c(=O)c4)s3)nc3ccccc31)C2
InChIKey: KBEOUCGXJVQSTA-TULSRQJMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 499.6, ALogP 4.45, HBA 6, HBD 2, PSA 100.09, QED 0.4
Compound (SMILES): CN1C(=O)/C(=C2\S/C(=N/c3ccc(S(N)(=O)=O)cc3)NC2=O)c2cc(Br)ccc21
InChIKey: RPJQBXZFLFBAKN-PFONDFGASA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human transmembrane carbonic anhydrase 4 by stopped-flow CO2 hydrase assay
Measurement: Ki = 2634 nM (pChEMBL 5.579999923706055)
Descriptors: MW 493.36, ALogP 2.33, HBA 6, HBD 2, PSA 121.93, QED 0.62
Compound (SMILES): CC(C)COc1ccccc1CNC(=O)c1c2c(c(Cl)n1C)CN(C(=O)OC(C)(C)C)C2
InChIKey: SBLBZIGASSBPMO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant human Cav3.3 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 461.99, ALogP 4.89, HBA 5, HBD 1, PSA 72.8, QED 0.66
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccncc3)c3cccn3n2)n1
InChIKey: BYPWTZRGWLOOAC-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of wild type His-tagged TGFbetaR2 (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 302.34, ALogP 3.24, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): Cc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(/C=C/c4cc(O)cc(O)c4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: IFKLILVYZPBUHN-SNAWJCMRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 568.65, ALogP 6.14, HBA 7, HBD 3, PSA 113.29, QED 0.18
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1coc2ccccc2c1=O
InChIKey: CVLFPXGWUQAEEW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 299.71, ALogP 3.7, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5cccnc5)nc34)CC2)cc1
InChIKey: UWTRKIJAGTTXNM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by cell based automated patch clamp method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 446.54, ALogP 3.39, HBA 8, HBD 2, PSA 113.16, QED 0.5
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3ccccc3)[C@@H]1CC2
InChIKey: HCNWQGQYWVUTRG-PEWUYPRLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (Ala20 to Asp707 residues) expressed in CHO cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 95900 nM (pChEMBL 4.019999980926514)
Descriptors: MW 602.8, ALogP 6.43, HBA 4, HBD 3, PSA 112.57, QED 0.26
Compound (SMILES): COc1cc2c(cc1OC)C1CC(O)C(CC(C)C)CN1CC2
InChIKey: WEQLWGNDNRARGE-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Binding affinity to human VMAT2 expressed in HEK293 cell membranes by scintillation counting method based saturation binding assay
Measurement: Kd = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 319.45, ALogP 3.03, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)cc2)cc1
InChIKey: KGXBCWANASZZQG-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of recombinant full length GST-tagged human Aurora C expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 535.61, ALogP 5.49, HBA 7, HBD 3, PSA 119.56, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)cn1CC1CCCCC1
InChIKey: TYQWCNJKLRSFCK-PKXSCIEESA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 835.11, ALogP 5.75, HBA 8, HBD 4, PSA 171.76, QED 0.14
Compound (SMILES): CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)cc23)c1F
InChIKey: DKNZQPXIIHLUHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Biochemical activity: Assays for biochemical and cell based activity are known in the art, for example, as described in PCT publication WO 2007/002433, the disclosure of which is hereby incorporated by reference as it relates to such assays. For example, the biochemical activity IC50 values are determined with respect to inhibition of B-Raf V600E kinase activity or p-Erk kinase activity, where inhibition of phosphorylation of a peptide substrate is measured as a function of compound concentration. Compounds to be tested are diluted in dimethyl sulfoxide to a concentration of 0.1 mM. These are serially diluted 15 uL into 30 uL of dimethyl sulfoxide seven times in 96 well plates for a total of 8 dilution points, and for each dilution point 1 uL is added to a well of an assay plate. Plates are prepared such that each well in a 384 well plate contains 1 uL of compound in 10 uL volume with 0.1 ng Raf enzyme (i.e. any of B-Raf, c-Raf-1 or B-Raf V600E, Upstate Biotechnology or prepared by methods known to one of skill in the art), 50 mM HEPES, pH 7.0, 50 mM NaCl, 2 mM MgCl2, 1 mM MnCl2, 0.01% Tween-20, 1 mM DTT, and 100 nM biotin-MEK1 as substrate. The reaction is started with addition of 10 uL of 200 uM ATP (i.e. final 100 uM ATP). After incubation of the kinase reaction for 45 minutes at room temperature, 5 uL/well of Stop Solution is added (25 mM Hepes pH 7.5, 100 mM EDTA, 0.01% BSA with donor beads (Streptavidin coated beads, Perkin Elmer), acceptor beads (Protein A coated, Perkin Elmer), and anti phosphor MEK1/2 antibody (CellSignal), each at final concentration 10 ug/mL).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 512.54, ALogP 4.01, HBA 6, HBD 2, PSA 120.94, QED 0.34
Compound (SMILES): Cc1ccc(-c2cc(SNC3CC4CC(C3C)C4(C)C)nnc2-c2ccc(C)cc2)cc1
InChIKey: QSZDREXELLZGMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cell membranes assessed as reduction in GTPgammaS binding after 30 mins by microbeta counting method
Measurement: IC50 = 181.8 nM (pChEMBL 6.739999771118164)
Descriptors: MW 443.66, ALogP 7.09, HBA 4, HBD 1, PSA 37.81, QED 0.43
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccn(Cc2ccccc2)n1
InChIKey: ZORPYTWLJCWREU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 325.8, ALogP 3.77, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): Cc1cc(OCC2CCOC2)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Nc1ccc([C@H]2C[C@@H]2C(=O)O)nc1
InChIKey: MSIIOXTWVIUIIQ-HGUZCNSLSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 516.61, ALogP 6.21, HBA 5, HBD 2, PSA 80.68, QED 0.37
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCCN1CCN(c3ccc(Cl)cc3)CC1)C2
InChIKey: QIPUGMFYXAKMJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta scintillation counting analysis
Measurement: Ki = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 424.98, ALogP 3.45, HBA 4, HBD 1, PSA 38.82, QED 0.8
Compound (SMILES): CC(C)Oc1ccccc1CNC(=O)c1sc(Br)c2c1CCC(C)(C)C2
InChIKey: JIMHZFYOORSBOB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant human Cav3.3 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 436.42, ALogP 5.74, HBA 3, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3ccccc3)[C@@H]1CC2
InChIKey: KDSZBJVBHXTOGE-BEFHDJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (Ala20 to Asp707 residues) expressed in CHO cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 53600 nM (pChEMBL 4.269999980926514)
Descriptors: MW 825.09, ALogP 8.71, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1
InChIKey: XMNLWOQHMQRHDV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Stabilization of ALDH1A1 in human OV90 cells assessed as increase in melting temperature at 70 degC after 1 hr by CETSA
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 521.62, ALogP 3.15, HBA 6, HBD 0, PSA 97.61, QED 0.52
Compound (SMILES): CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)c(F)cn1
InChIKey: OQJLZOVEWTVNND-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Biological Assays: Assays are conducted in 1536-well plates and 2 mL reactions are prepared from addition of HIS-TGFβR1 T204D or HIS-TGFβR2 WT, anti-HIS detection antibody, a labeled small molecule probe (Kd=<100 nM; koff=<0.001 s−1.) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij35, 4 mM DTT, and 0.05 mg/ml BSA). The reaction is incubated for 1 hour at room temperature and the HTRF signal was measured on an Envision plate reader (Ex: 340 nm; Em: 520 nm/495 nm). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assay are 1 nM HIS-TGFβR1 T204D or HIS-TGFβR2 WT, 0.2 nM anti-HIS detection antibody, labeled small molecule probe (at Kd) and 0.5% DMSO. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 431.35, ALogP 4.05, HBA 7, HBD 2, PSA 97.1, QED 0.47
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(-c2ccccc2)c(-c2ccccc2)c1Br
InChIKey: YDWNNHSXTPXLSO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant human Cav3.3 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.34, ALogP 6.17, HBA 4, HBD 1, PSA 56.15, QED 0.31
Compound (SMILES): O=C(NO)c1cccc(S(=O)(=O)Nc2ccccc2)c1
InChIKey: RJOMXRQMDXXFJM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 292.32, ALogP 1.61, HBA 4, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): C[C@@H]1SC(c2cccs2)=N[C@H]1CO
InChIKey: ZUJITGFVHDARMS-BQBZGAKWSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human 5-HT1E receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 213.33, ALogP 1.99, HBA 4, HBD 1, PSA 32.59, QED 0.81
Compound (SMILES): C[C@H](CCCOc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1)CC(=O)O
InChIKey: NOHPKKZHDRVOAF-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human PPARalpha LBD expressed in CHO-K1 cells by beta galactosidase enzyme fragment complement based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.52, ALogP 5.49, HBA 4, HBD 1, PSA 79.98, QED 0.4
Compound (SMILES): O=C(/C=C(\c1ccccc1)c1c(-c2ccc(O)cc2)cccc1-c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: PRHFPXRLIZNTEK-NJZRLIGZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 preincubated for 30 mins followed by McaPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate addition measured by fluorescence assay
Measurement: IC50 = 24690 nM (pChEMBL 4.610000133514404)
Descriptors: MW 484.55, ALogP 7.45, HBA 4, HBD 3, PSA 77.76, QED 0.17