lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ncc2cc(CC(=O)Nc3cnn(Cc4ccc(F)c(F)c4)n3)ccc21
InChIKey: AXNHBUZCZYTXFH-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 382.37, ALogP 2.67, HBA 6, HBD 1, PSA 77.63, QED 0.58
Compound (SMILES): CN(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccco2)cc1
InChIKey: COKSUAQUYUTOFS-UHFFFAOYSA-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 421.49, ALogP 5.24, HBA 4, HBD 1, PSA 79.98, QED 0.43
Compound (SMILES): O=C(CCN1CCc2ccccc2C1C1CCCCC1)NO
InChIKey: BJEWAMKJPNGORT-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 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 302.42, ALogP 3.06, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): Cl.O=C(O)CN1CCC2(CC1)COc1cc(S(=O)(=O)Cc3c(Cl)cccc3Cl)ccc12
InChIKey: BVSDFSLUSVZODX-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 470.37, ALogP 3.78, HBA 5, HBD 1, PSA 83.91, QED 0.72
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(O)cc5)cnc4cn3)cc2)CC1
InChIKey: ZROBKNPXIOQRBD-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of GST-tagged MNK2 (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 413.48, ALogP 3.16, HBA 6, HBD 1, PSA 73.97, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=[Se])Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: ONEFRVPFPAIKEO-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 422.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: QZILTPDSORYTLI-YADAZJFLSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 847.11, ALogP 1.21, HBA 9, HBD 6, PSA 226.66, QED 0.1
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC3(CC(=O)NO)CN(C(=O)C(C)(C)N(C)C)C3)cc2)c2ccccc2n1
InChIKey: CAWAGNVJSKTWIV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition Assay: The enzymatic reaction was performed in 384-well microplates with a final volume of 10 ��L containing 1% DMSO. Recombinant Human catalytic domains of MMP1 were assayed with the substrate according to supplier recommendation (ENZO life sciences) and after a preincubation with serial dilutions of tested inhibitors (from 10000 nM to 0.04 nM). After 10 minutes of incubation at room temperature, the fluorescence was measured using a microplate reader (320/425 nm). Data were normalized using the average of positive controls (enzyme with no inhibitor) and negative controls (no enzyme). IC50 were calculated using a four-parameters logistic model.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.68, ALogP 2.22, HBA 8, HBD 3, PSA 141.17, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=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)NC1=O
InChIKey: YFRHLEVQXDGTNW-WWGRLUKMSA-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 1601.91
Compound (SMILES): CNc1ncc2c(-c3ccc(OC)cc3)nn(CC3OCCO3)c2n1
InChIKey: HCOCLLJWSDTXOM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of wild-type human partial length MTOR (L1382 to W2549 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 1.92, HBA 8, HBD 1, PSA 83.32, QED 0.76
Compound (SMILES): c1cnc2c(c1)CC[C@@H]1CNCCN21
InChIKey: NDVQTLLBHWRZQL-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant 5-HT2C receptor (unknown origin) expressed in HEK293 cells assessed as increase in [3H]-inositol phosphate accumulation by scintillation counting method
Measurement: EC50 = 93.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 189.26, ALogP 0.81, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3[nH]ccc23)ccn1
InChIKey: HCZOMSNBQCWQJO-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 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 413.36, ALogP 4.14, HBA 6, HBD 3, PSA 108.48, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccccc1CCCNCCOc1cc(F)ccc1Cl
InChIKey: UUUZVUUYCUVGRF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 385.89, ALogP 3.48, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(CC3COC3)cc2c1=O
InChIKey: LJOVPCLFJXMWSS-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 436.51, ALogP 3.97, HBA 7, HBD 0, PSA 61.94, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1
InChIKey: VUDOFEJVAFMLEC-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 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 325.39, ALogP 2.28, HBA 3, HBD 3, PSA 84.22, QED 0.75
Compound (SMILES): CN1c2cc(-c3cn[nH]c3)sc2C(=O)NC1(C)C
InChIKey: VNTUKFJCXSQELD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human Cdk2 (1 to 298 residues)/human N-terminal GST-tagged cyclinE (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate after 90 mins in presence of ATP by kinase-glo assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 262.34, ALogP 2.05, HBA 4, HBD 2, PSA 61.02, QED 0.83
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: WCEAINQCXPGEMW-ZMTHPLQNSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at UT receptor in Sprague-Dawley rat thoracic aortic ring assessed as reduction in urotensin-2-induced contraction by measuring pEC50 for human urotensin-2-induced contraction at 1 uM pre-incubated for 30 mins before urotensin-2 stimulation (Rvb = 8.59 +/- 0.12 No_unit)
Measurement: EC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1093.34
Compound (SMILES): c1ccc(CNc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)cc1
InChIKey: DRHOTIFDKPIRCT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) D835Y mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 483.62, ALogP 5.13, HBA 8, HBD 2, PSA 80.13, QED 0.36
Compound (SMILES): O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1ccccn1
InChIKey: PZCONZGXTHUPEL-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 = 90.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 344.85, ALogP 2.29, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC2OCCNC2c2cccc(C(F)(F)F)c2)cc1F
InChIKey: LYMPFPNZOWWYPE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in channel current at -50 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 522.48, ALogP 3.7, HBA 8, HBD 2, PSA 102.44, QED 0.48
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc21
InChIKey: VCMYLRPKPWPXLZ-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 471.39, ALogP 4.84, HBA 3, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): CCCCNc1nc(N)nc2cccc(OCc3ccccc3)c12
InChIKey: HGBKVZNAKQCXAK-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 4, HBA 5, HBD 2, PSA 73.06, QED 0.64
Compound (SMILES): CCNC(=O)c1ccnc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: QEKAVSBEJVJNTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 440.52, ALogP 4.15, HBA 6, HBD 1, PSA 80.49, QED 0.5
Compound (SMILES): Cc1cccc(OS(=O)(=O)C2CC3OC2C(c2ccc(/C=C/c4cc(O)cc(O)c4)cc2)=C3c2ccc(O)cc2)c1
InChIKey: IRTVOLGFVDKVLD-AATRIKPKSA-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 = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 568.65, ALogP 6.14, HBA 7, HBD 3, PSA 113.29, QED 0.18
Compound (SMILES): Nc1nc2[nH]c(CCCCc3cccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)n3)cc2c(=O)[nH]1
InChIKey: MOXHYHJYCFVSLZ-HNNXBMFYSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs in presence of folic acid by Cell-Titer Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.46, ALogP 0.84, HBA 7, HBD 6, PSA 204.15, QED 0.23
Compound (SMILES): CC(C(=O)Nc1ccn(Cc2ccc(F)cc2)n1)c1ccc(N(C)C)cc1
InChIKey: HADHHNDMEQNPDU-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 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 366.44, ALogP 3.88, HBA 4, HBD 1, PSA 50.16, QED 0.72
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: BHRKGYUZWSOCAN-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 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 560.7, ALogP 6.11, HBA 6, HBD 2, PSA 85.25, QED 0.2
Compound (SMILES): CCOCc1ccc(CNC(=O)c2sc(C)c3c2C[C@H]2[C@@H]3C2(C)C)cc1
InChIKey: JXXHRRXILZJBQG-HKUYNNGSSA-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 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 369.53, ALogP 4.82, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4c3ncn4C)[C@@H](C)C2)c(C)c1
InChIKey: QAXQFNIWNCSDTD-ZDUSSCGKSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.48, ALogP 2.01, HBA 8, HBD 2, PSA 114.43, QED 0.68
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OCc1nc(C)c(C)nc1C
InChIKey: DHEIFLNTYDIUHL-VHEBQXMUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 637.83, ALogP 7.23, HBA 8, HBD 2, PSA 107.49, QED 0.1
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4c(N5CCCC5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
InChIKey: GYUBFPFWHQQLPK-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 481.61, ALogP 4.26, HBA 9, HBD 2, PSA 85.34, QED 0.42
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CCN(c3ccccc3Cl)CC1)C2
InChIKey: MURZWGBCAWAQPT-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 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 410.95, ALogP 3.06, HBA 4, HBD 1, PSA 38.82, QED 0.84
Compound (SMILES): O=C(CC1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1)N1CC(O)C1
InChIKey: SVUOYTIFRCILRV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4-tagged human LXRbeta assessed as receptor activation expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 588.52, ALogP 3.4, HBA 6, HBD 2, PSA 98.15, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O)[C@@H](C)CC
InChIKey: FPZHKUJVULNIRM-VETPPHEUSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1080.34
Compound (SMILES): CC(C)C[C@H](C(=O)N[C@H](C(=O)O)c1ccccc1)[C@H](O)C(=O)NO
InChIKey: FIVIXKOBUJPPEI-AVGNSLFASA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of full-length recombinant C-terminal FLAG-tagged human leukotriene A4 hydrolase expressed in baculovirus-infected insect cells using Arg-AMC as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 338.36, ALogP 0.46, HBA 5, HBD 5, PSA 135.96, QED 0.34
Compound (SMILES): O=C(C[Se]c1ccccc1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: WKOIAZMVZIDTSH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed-type inhibition of electric eel AChE assessed as enzyme-substrate-inhibitor complex using p-nitrophenyl acetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 395.36
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccncc3F)c3nc[nH]c3n2)n1
InChIKey: VTTVMOPKTBXKIB-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 321.32, ALogP 3, HBA 6, HBD 2, PSA 92.27, QED 0.6
Compound (SMILES): O=C(CCCCN1CCc2ccccc2C1c1ccccc1)NO
InChIKey: RREMAKLSNSMREF-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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 324.42, ALogP 3.31, HBA 3, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): CCS(=O)(=O)c1ccc(O[C@@H](C)C(F)(F)F)c(C(=O)N2Cc3cn(-c4ccccc4F)nc3C2)c1
InChIKey: CQRYWERSRKWMMT-AWEZNQCLSA-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 511.5, ALogP 4.29, HBA 6, HBD 0, PSA 81.5, QED 0.46
Compound (SMILES): O=C1C(Cc2ccccc2)N(S(=O)(=O)c2ccc(O)cc2)C(=O)C(Cc2ccccc2)N1S(=O)(=O)c1ccc(O)cc1
InChIKey: JIDIUFAYOFZXKK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH as substrate preincubated for 60 mins followed by substrate addition by fluorescence analysis
Measurement: IC50 = 72.02 nM (pChEMBL 7.139999866485596)
Descriptors: MW 606.68, ALogP 3.07, HBA 8, HBD 2, PSA 149.36, QED 0.31
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(-c2ccccc2F)c(-c2ccccc2)c1Br
InChIKey: XMZJJODAMHUESJ-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): COc1cccc2c1nc(C(F)F)n2-c1nc(C2CCCN(S(C)(=O)=O)C2)nc(N2CCOCC2)n1
InChIKey: HNMMWAAAODRLHV-UHFFFAOYSA-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 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 523.57, ALogP 2.13, HBA 10, HBD 0, PSA 115.57, QED 0.48
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(N)=O)c1
InChIKey: LWAKAHVTROSPCV-BSNUEQINSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1234.6
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc(C)cc2C)CC1.Cl
InChIKey: KLUFPWHPNQQEIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from recombinant human 5-HT7 receptor expressed in CHO cells cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 354.49, ALogP 3.9, HBA 4, HBD 0, PSA 24.94, QED 0.7
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C
InChIKey: DYQPKOGFUIEBMS-QGZVFWFLSA-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 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 507.64, ALogP 3.17, HBA 8, HBD 2, PSA 102.93, QED 0.61
Compound (SMILES): O=C(c1ccc(-c2cn3c(-c4ccc(O)cc4)cnc3cn2)cc1)N1CCOCC1
InChIKey: FXUCGEVPOQUSIH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of GST-tagged MNK2 (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 400.44, ALogP 3.24, HBA 6, HBD 1, PSA 79.96, QED 0.57
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCCC2)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: IMHRKTSTOJYVSH-UBLLTGQXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 866, ALogP -0.69, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIKey: HMDPWEPMYLOZBE-ZLFVCLNVSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of C-terminal His-tagged recombinant human CYP21A2deltaH mutant expressed in Escherichia coli DH5alpha assessed as decrease in progesterone hydroxylation preincubated for 3 mins followed by NADPH addition measured after 10 mins in presence of cytochrome p450 reductase by LC-MS/MS method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 365.52, ALogP 4.66, HBA 3, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1CCC1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: JEJHTOLHMDLNMD-UFWKXQSMSA-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 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 833.08, ALogP 0.82, HBA 9, HBD 6, PSA 226.66, QED 0.1
Compound (SMILES): CC(C)=CCC/C(C)=C/Cn1cc(CC(C)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: ZOMIAAFUFNLRMF-MEVDHSCASA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using FPP and [14C] IPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 407.34, ALogP 2.58, HBA 5, HBD 4, PSA 145.77, QED 0.36
Compound (SMILES): O=C(CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: QAVASOZPEDBEIQ-PMFFMQSYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human HEK293 cells assessed as increase in cAMP production
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 711.71, ALogP 2.15, HBA 10, HBD 6, PSA 157.04, QED 0.15
Compound (SMILES): CCCCCC(C)(O)C/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)O)cs1
InChIKey: WSOCKOXJPAJUMP-UXKPEMIOSA-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 428.58, ALogP 4.03, HBA 7, HBD 2, PSA 99.96, QED 0.29
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc4cnccc34)c12
InChIKey: SSNBPEAGTWHUEY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): C[C@]12CC[C@H](O)CC1=C(C#N)C[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIKey: XMYHDPOWFDNIDA-SQRYLOHGSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of C-terminal His-tagged recombinant human CYP21A2deltaH mutant expressed in Escherichia coli DH5alpha assessed as decrease in progesterone hydroxylation preincubated for 3 mins followed by NADPH addition measured after 10 mins in presence of cytochrome p450 reductase by LC-MS/MS method
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 374.53, ALogP 5.29, HBA 3, HBD 1, PSA 56.91, QED 0.73
Compound (SMILES): Oc1ccccc1C1=NC(Cc2c[nH]cn2)C(c2ccccc2)S1
InChIKey: BDLSNMGOWYNTSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A (unknown origin) receptor after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 335.43, ALogP 3.96, HBA 4, HBD 2, PSA 61.27, QED 0.76
Compound (SMILES): O=C(Cc1ccc(N2CC[C@H](F)C2)nc1)Nc1ccn(Cc2ccc(F)c(F)c2)n1
InChIKey: GYQFUHZEIRPWAL-INIZCTEOSA-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 415.42, ALogP 3.33, HBA 5, HBD 1, PSA 63.05, QED 0.67
Compound (SMILES): O=C(c1ccc(-c2ncccn2)cc1)N1CCCCc2ccccc21
InChIKey: ZJPXAVVKRGAFRV-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 329.4, ALogP 4.13, HBA 3, HBD 0, PSA 46.09, QED 0.71
Compound (SMILES): O=C(NCCN1CCN(c2ncccn2)CC1)c1ccccn1
InChIKey: FMKSQYLYPWENRS-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 312.38, ALogP 0.42, HBA 6, HBD 1, PSA 74.25, QED 0.86
Compound (SMILES): C#CCCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: ZGMIZUFIKMQITG-VHSSKADRSA-N
Target: G_PROTEIN_RECEP_F1_2 domain-containing protein (SINGLE PROTEIN), Macaca mulatta
UniProt: F7HEV7
Assay: Displacement of [3H]naltrindole from DOR in monkey brain cortex membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 269.39, ALogP 2.94, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): COc1nc2ccc(C(O)c3cnnn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIKey: QBBUJKOOLHBXRX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4 DBD-fused wild type human RORgammat LBD (850 to 1635 residues) expressed in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 460.93, ALogP 3.88, HBA 8, HBD 1, PSA 90.88, QED 0.41
Compound (SMILES): C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccccc2C(F)(F)F)CO1
InChIKey: UASXOTVJCSRYMT-BHDSKKPTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay
Measurement: IC50 > 79300 nM (pChEMBL 4.10099983215332)
Descriptors: MW 330.38, ALogP 3.39, HBA 4, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): CCc1cccc(Cl)c1CSc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1.Cl
InChIKey: CQAVAEIUJVEMCL-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 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 446.01, ALogP 5.4, HBA 4, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=[Se])Nc2ccccc2F)cc1
InChIKey: LTFOMIRKXUJVML-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.34
Compound (SMILES): CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)[C@H]3C[C@@H](N)[C@@H](O)C3)C2)c1
InChIKey: ABUVEJWOEGTUKX-GFQGUXPNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli co-expressing CYP-reductase using diethoxyfluorescein as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 572.15, ALogP 4.23, HBA 6, HBD 4, PSA 125.12, QED 0.33
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1
InChIKey: JLIDFAZKTWWWCN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full length CDK6 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 500.63, ALogP 4.59, HBA 8, HBD 1, PSA 75, QED 0.42
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccn1
InChIKey: UWPUFUJRTFJLEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 426.49, ALogP 3.76, HBA 6, HBD 1, PSA 80.49, QED 0.55
Compound (SMILES): O=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CCN(Cc2ccc(Br)cc2F)CC1
InChIKey: FOIPWNCFVUKDPZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in human USOS-beta-arrestin-hMOR-PathHunter cells incubated for 90 mins by beta-arrestin-2 enzyme fragment complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.17, ALogP 5.38, HBA 3, HBD 1, PSA 41.03, QED 0.56
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)[nH]c4cnccc34)c12
InChIKey: PXCMCMUXYPGWLG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 424.46, ALogP 5.24, HBA 6, HBD 2, PSA 105.51, QED 0.4
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(CCn3c(-c4ccc(-c5ccc6c(c5)OCO6)cc4)nc4cc(C(=O)OCC)ccc43)CC2)c(N)c1
InChIKey: RAUXWWLDWPZEAI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant SIRT3 using AMC-p53 (317 to 320 residues) as substrate incubated for 45 mins followed by NAD+ addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 27030 nM (pChEMBL 4.570000171661377)
Descriptors: MW 661.76, ALogP 5.86, HBA 11, HBD 1, PSA 121.38, QED 0.14
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccncc3C(=O)NC(C)C)c3cccn3n2)n1
InChIKey: RATPGIXIMZJDLJ-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 387.45, ALogP 3.38, HBA 7, HBD 2, PSA 97.1, QED 0.54
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3cccc(Cl)c3)ccc12
InChIKey: DPBZGHXKYKODEU-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 401.89, ALogP 4.12, HBA 4, HBD 1, PSA 59, QED 0.79
Compound (SMILES): Cl.NCCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: HIRKGESDUQRXBS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of recombinant human MAO-B using varying level of benzylamine substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 6.88 nM (pChEMBL 8.15999984741211)
Descriptors: MW 295.3, ALogP 3.79, HBA 2, HBD 1, PSA 35.25, QED 0.91
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(Cc3cn(Cc4ccccc4)nn3)c2n1
InChIKey: USPKFTCYXHJXCN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of wild-type human partial length MTOR (L1382 to W2549 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.57, ALogP 2.03, HBA 11, HBD 2, PSA 114.5, QED 0.36
Compound (SMILES): CC(=O)NCCc1c(Br)[nH]c2ccc(OCCCCCCNC(=O)Oc3cccc(-c4ccccc4)c3)cc12
InChIKey: SVUSBZIJILRPDJ-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 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 592.53, ALogP 7, HBA 4, HBD 3, PSA 92.45, QED 0.15
Compound (SMILES): O=C(NO)c1cccc(S(=O)(=O)N[C@H](C(=O)Nc2ccccc2)c2ccccc2)c1
InChIKey: PVAPGKTUKZTTFR-IBGZPJMESA-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 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 425.47, ALogP 2.46, HBA 5, HBD 4, PSA 124.6, QED 0.34
Compound (SMILES): C[C@H](Oc1ccc(C#N)cc1C(=O)N1Cc2cn(C3CCCC3)nc2C1)C(F)(F)F
InChIKey: DSCZITNNZITYPG-ZDUSSCGKSA-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 418.42, ALogP 4.36, HBA 5, HBD 0, PSA 71.15, QED 0.74
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)ccc3CO)ccc21
InChIKey: DWYDAJOSTCLMPR-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARbeta (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 414.55, ALogP 6.56, HBA 2, HBD 2, PSA 57.53, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)Nc1ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c1NC2
InChIKey: BWXISLRRARTIGU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin)
Measurement: IC50 = 258.7 nM (pChEMBL 6.590000152587891)
Descriptors: MW 588.57, ALogP 5.59, HBA 9, HBD 4, PSA 135.73, QED 0.19
Compound (SMILES): CC(NCCOc1cc(F)ccc1Cl)c1ccccc1S(C)(=O)=O.Cl
InChIKey: DJKDEJDAMQDHCO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki > 94 nM (pChEMBL 7.0269999504089355)
Descriptors: MW 371.86, ALogP 3.61, HBA 4, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): COc1ccc(C(=O)c2ccc3c(ccn3Cc3ccc(/C=C/C(=O)NO)cc3)c2)cc1
InChIKey: GCPBYJXMWMXUHJ-AWNIVKPZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using RHKKAc peptide as substrate
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 426.47, ALogP 4.45, HBA 5, HBD 2, PSA 80.56, QED 0.2
Compound (SMILES): O=c1c2cn(C3COC3)nc2nc(SCc2cccc(F)c2)n1-c1ccccc1
InChIKey: IBYYWHNJSYBLSJ-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 408.46, ALogP 3.58, HBA 7, HBD 0, PSA 61.94, QED 0.37
Compound (SMILES): COc1ccc(OC(F)(F)F)cc1S(=O)(=O)Nc1cncc(C(N)=O)c1
InChIKey: NKZHRNIFAJZLIV-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Enzyme Kinetic Assay: To determine the inhibition selectivity for inhibitor candidates, human TNAP, PLAP or IAP were added to microtiter plates followed by addition of the substrate pNPP (0.5 mM) and activity was measured in 1 M DEA-HCl buffer, pH 9.8 or in 1 M Tris-HCl buffer, pH 7.5, containing 1 mM MgCl2 and 20 μM ZnCl2, in the presence of potential inhibitors (0-30 μM). TNAP, PLAP and IAP activities were adjusted to an approximate λA405 nm, equivalent to 1, measured after 30 min. Residual AP activity in the presence of inhibitors was expressed as percentage of the control activity. To investigate the mechanism of inhibition, double reciprocal plots of enzyme activity (expressed as mA405 nm min−1) vs. substrate concentration were constructed, in the presence of various concentrations of added inhibitors (0-30 μM). The y-axis intercepts of the 1/v vs. 1/[S] plots, were then plotted vs. [I] to graphically extract Ki values as the x-intercept in this plot. The numerical values from y- and x-intercepts were derived via linear regression analysis, using software Prism 3.02 (GraphPad Software, CA). These analyses were performed, using pNPP as a substrate in 1 M DEA-HCl buffer, pH 9.8, as well as in 1 M Tris-HCl buffer, pH 7.5, to determine Ki at optimal and physiological pH respectively. Inhibitors were further tested and sorted based on their kinetic properties at pH 7.4 using PPi, the relevant natural substrate of TNAP. In this part of the study, pyrophosphate sodium salt (99% ACS reagent, Sigma-Aldrich, St Louis, Mo.) was used as a substrate. Amounts of released phosphate were measured using the Biomol Green Reagent (Biomol Research Laboratories, Inc., Plymouth Meeting, Pa.). Finally, to document the potency of selected inhibitors in physiological media, TNAP inhibition by compounds of Formula I-IV (0-30 μM) was studied at pH 7.4, during catalysis of 0.1 mM pNPP, in the presence of increasing concentrations of Na2HPO4 (0-10 mM) and pyrophosphate (0-40 mM).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 391.33, ALogP 1.89, HBA 6, HBD 2, PSA 120.61, QED 0.78
Compound (SMILES): O=C(NC1CC1)c1ccnc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: JMXJEMQHNOBAJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 452.53, ALogP 4.29, HBA 6, HBD 1, PSA 80.49, QED 0.49
Compound (SMILES): CCOc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OCC
InChIKey: SQZFPRBIMUDDBG-VOTSOKGWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 327.38, ALogP 3.78, HBA 5, HBD 0, PSA 57.65, QED 0.55
Compound (SMILES): C[C@]12CC[C@H](O)CC1=C(C(N)=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIKey: CPGOQTKJUPLDPD-ACAUBTHISA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Enzyme Activity Assay: Complementary assays were utilized for the quantitative comparison of compound activity data for CYP17A1 and CYP21A2. Progesterone is a substrate for both CYP17A1 and CYP21A2, and was the substrate studied for enzyme activity, IC50 determinations, and selectivity comparison. Two methods for detecting enzymatic activity were utilized. Analytical High Pressure Liquid Chromatography (HPLC) for biochemical assays was performed on a Prominence HPLC system (Shimadzu Scientific Instruments, Inc., Columbia, Md.) equipped with a C18 reverse phase 100 mm Luna Column (Phenomenex, Torrance, Calif.). The mobile phase consisted of 40% acetonitrile, 59% water, and 1% acetic acid with a 1 mL/min flow rate at 40° C. An injection volume of 32 μL (CYP17A1) or 45 μL (CYP21A2) was used. The presence of the CYP17A1 product 17α-hydroxyprogesterone was detected with an absorption wavelength of 248 nm as reported by Devore, N. M.; Scott, E. E. Structure and function of human cytochromes P450 enzymes: Xenobiotic metabolism by CYP2A and steroid biosynthesis by CYP17A1. University of Kansas, Lawrence, K S, 2011. The presence of the CYP21A2 product 21-hydroxyprogesterone was detected with an absorption wavelength of 248 nm.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 392.54, ALogP 4.25, HBA 3, HBD 2, PSA 76.21, QED 0.79
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(C)[C@@H]2CCCN(S(C)(=O)=O)C2)n1
InChIKey: PUCVEYOUKRMRRQ-OAHLLOKOSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 552.61, ALogP 1.85, HBA 11, HBD 0, PSA 118.81, QED 0.43
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1cccc(-c2cccc(N3CCCC3)c2)c1
InChIKey: SKRNGXUJIZSKLC-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.91, ALogP 5.79, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCCC(N(C)C)c4ccccc43)c(Cl)c2)n1
InChIKey: VEFAAARTOXGZIC-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.93, ALogP 4.88, HBA 4, HBD 0, PSA 41.37, QED 0.62
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CC[N+]2(C)CC1CC1
InChIKey: GDVNFXZPWNQYOU-KSRYTWCQSA-O
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in HEK293 cell membranes assessed as stimulation of [35S]GTPgammaS binding after 30 mins by scintillation counting method
Measurement: EC50 = 77.28 nM (pChEMBL 7.110000133514404)
Descriptors: MW 286.44, ALogP 3.47, HBA 1, HBD 1, PSA 20.23, QED 0.83