lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(c1cncnc1)c1cc(C(=O)Nc2ccc(F)cn2)c2ncccc2c1
InChIKey: FIROGCUAKZZTOA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 373.39, ALogP 3.96, HBA 5, HBD 1, PSA 80.66, QED 0.59
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)F)nc3)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1
InChIKey: UJROSMJYQUXNRQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 501.9, ALogP 6.4, HBA 5, HBD 3, PSA 91.93, QED 0.29
Compound (SMILES): COc1ccc(N2CCN(CCNC(=O)c3ccccn3)CC2)cc1
InChIKey: IHDOPAFHKMCHHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 340.43, ALogP 1.64, HBA 5, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): CC[C@](C)(NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: BPEZTNAOMYISNR-MQRINTRRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y2 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 120 mins by liquid scintillation counting method
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1793.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=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](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)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: ZEGNZJNJHFUNKC-NDXANLBPSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1662.01
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccccc4C)cccn23)cc1.Cl
InChIKey: AEQVCOSNZFARLI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 399.49, ALogP 4.95, HBA 4, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2cccc(-c3nc(N)nc(Nc4ccc(N5CCOCC5)cc4)n3)c2CO)cc1
InChIKey: JHUVRHFUMZKVJN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 539.64, ALogP 4.57, HBA 9, HBD 4, PSA 138.52, QED 0.25
Compound (SMILES): N#Cc1ccnc(NC(=O)c2cc(C(F)(F)c3cncnc3)cc3cccnc23)c1
InChIKey: JMHCPWQGZRUOOR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.36, ALogP 3.68, HBA 6, HBD 1, PSA 104.45, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccccn2)CC1
InChIKey: ARQDTTRYUMUINH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to alpha 1A adrenergic receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 340.43, ALogP 1.64, HBA 5, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): COc1ccc(F)cc1/C=C/c1nnc(-c2cc(C)cc3c(=O)c4ccccc4c(=O)[nH]c23)o1
InChIKey: TZRFYTZEHIRBAC-JXMROGBWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by resazurin dye based fluorescence assay
Measurement: IC50 = 1055 nM (pChEMBL 5.980000019073486)
Descriptors: MW 455.45, ALogP 4.72, HBA 6, HBD 1, PSA 98.08, QED 0.42
Compound (SMILES): COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\N(C)C)CN(CC(=O)Nc2ccccc2C(=O)O)C1=O.Cl
InChIKey: XAAZGAGZGNFYDF-PKLMIRHRSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of thermolysin activated recombinant human C-terminal 10-His tagged KLK7 preincubated for 10 mins followed by MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 peptide substrate addition measured after 30 mins by fluorescence analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.97, ALogP 2.15, HBA 6, HBD 3, PSA 123.57, QED 0.47
Compound (SMILES): COCCOCOc1ccc(-c2ccc(C(=O)O)cc2F)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: ORQKUEXLPUFCSX-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARgamma (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 506.61, ALogP 7.21, HBA 4, HBD 1, PSA 64.99, QED 0.25
Compound (SMILES): C[C@H](O)[C@@H](CCc1cccc(C(=O)O)c1)n1cnc2c(N)ncnc21
InChIKey: NEPDRXPPRALAFO-GXFFZTMASA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 341.37, ALogP 1.66, HBA 7, HBD 3, PSA 127.15, QED 0.62
Compound (SMILES): CCc1nc2c(C)cc(C)nn2c1Cc1ccc(/C=C/CN2CCN(C(C)C)CC2)cc1
InChIKey: WKMOBAVFRIULDB-BQYQJAHWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-R(-)-alpha-Methyl[imidazole-2.5(n)]histamine from human recombinant histamine H3 receptor expressed in CHOK1 cell membranes after 1 hr by scintillation counting method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 431.63, ALogP 4.54, HBA 5, HBD 0, PSA 36.67, QED 0.55
Compound (SMILES): c1ccc(-c2nc(Nc3ccncc3)c3cccn3n2)nc1
InChIKey: DXVXGQDTEZKMLS-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 288.31, ALogP 2.93, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): CC(C)C[C@@H]1COC(Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C(c2cc(Cl)cc(Cl)c2)N1
InChIKey: BZWHMBCHDOBTKB-TVRCVXMWSA-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 channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 579.48, ALogP 5.4, HBA 8, HBD 2, PSA 102.44, QED 0.37
Compound (SMILES): CC(=O)N1CCC(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1
InChIKey: AYMLNOUOGVVBBG-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 637.78, ALogP 6.66, HBA 8, HBD 1, PSA 90.08, QED 0.23
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: MDGYRIXVHGENEC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate incubated for 5 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.48, ALogP 4.18, HBA 6, HBD 3, PSA 139.67, QED 0.26
Compound (SMILES): S=C1Cc2ccccc2-c2cc(Cl)ccc2N1
InChIKey: KMMJVTJSLTZORT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.76, ALogP 4.3, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CNC(=O)c1cncc(OCCCCN2CCN(c3nsc4cc(F)ccc34)CC2)c1
InChIKey: BFOVLXRLGAVDCG-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 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 443.55, ALogP 3.17, HBA 7, HBD 1, PSA 70.59, QED 0.54
Compound (SMILES): O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)N/N=C/c1cc2ccccc2[nH]1
InChIKey: JDBBOKJPFNZHKD-AMVVHIIESA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Inhibition of human topoisomerase-2B after 2 hrs by ELISA
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 530.56, ALogP 2.93, HBA 7, HBD 3, PSA 123.03, QED 0.25
Compound (SMILES): CC(C)COc1ccccc1CNC(=O)c1c2c(c(Cl)n1C)CNC2
InChIKey: LOONGKZYILAMNA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 361.87, ALogP 3.25, HBA 4, HBD 2, PSA 55.29, QED 0.83
Compound (SMILES): CCCCC[C@@H](CN(O)C=O)C(=O)NCNC(=O)c1cc2cccc(OC)c2o1
InChIKey: ZWFXQRZRIJWDDF-HNNXBMFYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of recombinant human N-terminal 6His/flag-tagged BMP1 (121 to 721 residues) expressed in CHO cells using ((5-FAM)-ELIDQYDVQRDDSSDGSLED-K(5,6 TAMRA)-CONH2) as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 405.45, ALogP 2.29, HBA 6, HBD 3, PSA 121.11, QED 0.16
Compound (SMILES): CC(C)c1cccc(Cl)c1COc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1.Cl
InChIKey: GSAZXVQQDMCTKA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.97, ALogP 5.24, HBA 4, HBD 1, PSA 59, QED 0.63
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCc5cccnc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: HMSVRJFQQKNABZ-DJCPXJLLSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 incubated for 45 mins using 7-ethyl-O-resorufin substrate in presence of NADPH regenerating system by fluorescence based ethoxyresorufin-O-deethylase assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 363.5, ALogP 4.88, HBA 3, HBD 1, PSA 42.35, QED 0.85
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1[C@H]2CC[C@](O)(CC2)[C@H]1C(=O)N[C@H]1CC(=O)OC1O
InChIKey: RTSYLXJCADNYDU-GDKZLHBNSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase1 expressed in Escherichia coli using AC-WEHD-AMC as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 523.59, ALogP 1.23, HBA 7, HBD 4, PSA 145.27, QED 0.42
Compound (SMILES): CCc1ccc([C@H]2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccccn3)cn2)s1
InChIKey: IFMLEMDUMAPODC-DEOSSOPVSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of N-terminal GST-tagged full length recombinant human PDE6C expressed in Baculovirus infected Sf9 insect cells using FAM-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 451.56, ALogP 5.11, HBA 6, HBD 1, PSA 74.77, QED 0.41
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@H](CC(=O)O)C4CC4)c3)cc2[C@@H]2CCCC2(C)C)c1
InChIKey: NMINURRSCCQGKI-OFSOJUDTSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells incubated for 2 hrs measured over 20 secs in presence of human serum albumin by aequorin based luminescence assay
Measurement: EC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 516.65, ALogP 8.34, HBA 3, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: DZAZOXNQTRLVNU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human A1 receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 533.59, ALogP 1.47, HBA 13, HBD 1, PSA 134.11, QED 0.28
Compound (SMILES): O=S(=O)(Oc1cccc(Cl)c1)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: VPLMMNQKKUOLIS-SNAWJCMRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 149.15 nM (pChEMBL 6.829999923706055)
Descriptors: MW 589.07, ALogP 6.49, HBA 7, HBD 3, PSA 113.29, QED 0.17
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)c2ccco2)C[C@@H]1C
InChIKey: WVSGMQZUVMAABV-HNNXBMFYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-epitope tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) using biotinylated K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by Alphascreen assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 438.51, ALogP 3.75, HBA 5, HBD 0, PSA 87.9, QED 0.62
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cn3)cc2c(=O)[nH]1
InChIKey: OUMBMSSXXWAJDS-HNNXBMFYSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs 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): O=C(/C=C/c1ccc(O)cc1)NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: HSGSVNUPYUUXDM-LVZFUZTISA-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 = 278.5 nM (pChEMBL 6.550000190734863)
Descriptors: MW 471.65, ALogP 6.4, HBA 4, HBD 3, PSA 74.25, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2cccc(Cc3ccccn3)c2)cc2c1OCC2)C(=O)O
InChIKey: UKGCIJZVQAJGMJ-VWLOTQADSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to N-terminal His6-tagged recombinant human NRP1-b1 domain expressed in Escherichia coli Rosetta Gami 2 (DE3) pLysS cells by SPR method
Measurement: Kd = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 648.77, ALogP 3.58, HBA 8, HBD 6, PSA 196.59, QED 0.07
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc(CCN(C)C)c1
InChIKey: MFUWRMRKXKCSPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor after 120 mins by scintillation counting analysis
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 257.38, ALogP 2.81, HBA 3, HBD 0, PSA 21.06, QED 0.84
Compound (SMILES): COC(=O)c1cccc(/N=N/c2cccc(=O)c(O)c2)c1
InChIKey: HUJRBUIZNFUEJR-WUKNDPDISA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate pretreated for 15 mins followed by substrate addition measured after 8 mins
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 284.27, ALogP 2.95, HBA 6, HBD 1, PSA 88.32, QED 0.69
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4ccccc4C(F)(F)F)cc(Cl)cc32)cc(C)c1F
InChIKey: RENVNVRTKYJAHX-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S1 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 516.97, ALogP 6.59, HBA 4, HBD 1, PSA 33.09, QED 0.31
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)nc5cc4F)N3c3cc(F)c(N4CCC(c5ccccc5)CC4)c(F)c3)cc2[nH]1)[C@@H](C)OC
InChIKey: JAFRVSZTACZMEW-DBFBPPSBSA-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 in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.138 nM (pChEMBL 9.859999656677246)
Descriptors: MW 1095.21
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccns2)c1)c1ccccc1
InChIKey: VHYCBNOAXLTLOI-FCHUYYIVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene expression incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 470.55, ALogP 5.4, HBA 6, HBD 1, PSA 69.04, QED 0.37
Compound (SMILES): COc1ccc(-n2nnc(-c3cc(OC)ccc3NC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIKey: MHZCGJVYZODDNA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 446.42, ALogP 3.51, HBA 9, HBD 1, PSA 134.3, QED 0.34
Compound (SMILES): CNC(=O)c1cncc(NS(=O)(=O)c2cc(Cl)ccc2OC)c1
InChIKey: JHTLYXXPGKCOSX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) in whole blood using pNPP as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 355.8, ALogP 1.9, HBA 5, HBD 2, PSA 97.39, QED 0.85
Compound (SMILES): Cc1ccccc1OCCN1CCC(NS(=O)(=O)c2ccccc2)CC1
InChIKey: LQPALYCPFVMKLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 2368 nM (pChEMBL 5.630000114440918)
Descriptors: MW 374.51, ALogP 2.82, HBA 4, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)NCC(=O)N(C)C
InChIKey: NFSHIEFKZIGMCW-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in HEK cells assessed as inhibition of AVP-induced intracellular calcium flux incubated for 45 mins by Indo1-AM dye based fluorescence assay relative to AVP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 475.55, ALogP 2.52, HBA 6, HBD 3, PSA 111.6, QED 0.53
Compound (SMILES): O=C(CCc1ccc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)c1)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: XFVQNYNGEKJPFB-ONAGSAGBSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 649.21, ALogP 0.72, HBA 10, HBD 6, PSA 157.04, QED 0.18
Compound (SMILES): Cc1ccc(-c2cc(S(=O)(=O)NC3CC(C)CCC3C(C)C)nnc2-c2ccc(C)cc2)cc1
InChIKey: ZKNAWPNZZDYVBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP,55-940 from recombinant human CB2 receptor expressed in HEK293 EBNA cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 477.67, ALogP 6.17, HBA 4, HBD 1, PSA 71.95, QED 0.46
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc3ccccc32)c1
InChIKey: UQPHCFHWXAYPSB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase L100I mutant in HIV1 infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 530.65, ALogP 3.27, HBA 8, HBD 2, PSA 141.22, QED 0.35
Compound (SMILES): CCN1C(=O)N(c2cc(NC(=O)c3ccc(C)c(C(F)(F)F)c3)ccc2C)Cc2cnc(Nc3ccc(C)nc3)nc21
InChIKey: PESNFBOGJFKUMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of GCK (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 575.6, ALogP 6.78, HBA 6, HBD 2, PSA 103.35, QED 0.26
Compound (SMILES): Nc1ccc2oc3nccc(NCc4cccc(Cl)c4)c3c2c1
InChIKey: WUMSRRWUQCMNSH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human GST-tagged IGF1R expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 323.78, ALogP 4.83, HBA 4, HBD 2, PSA 64.08, QED 0.53
Compound (SMILES): CCCCC/C=C\C/C=C\[C@H](C)/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: RPETZHYPYCZCDS-HELUAYEWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes in presence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 361.57, ALogP 5.49, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccsc2)CO1
InChIKey: MBYUXUMDDRLYIE-PTOFAABTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.41, ALogP 2.43, HBA 5, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCN3C(C)=O
InChIKey: WJJLNLGKJQIBIA-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 380.42, ALogP 4.29, HBA 3, HBD 1, PSA 62.55, QED 0.72
Compound (SMILES): CN1CCN(c2nc(NCc3nc4cc(Cl)ccc4[nH]3)c3ncn(-c4cccnc4)c3n2)CC1
InChIKey: UWGQWOKVYZBPQB-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1epsilon expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 474.96, ALogP 3.1, HBA 9, HBD 2, PSA 103.68, QED 0.4
Compound (SMILES): CNC(=O)CCCCCOc1ccc2c(OCCn3nc(-c4cnn(C)c4)ccc3=O)ccnc2c1
InChIKey: OYLZQXJUADQEMH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length HDAC1 expressed in baculovirus infected Sf9 insect cells using biotinylated lysine 9 acetylated histone H3 (1 to 21 residues) as substrate incubated for 5 mins followed by substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.56, ALogP 2.96, HBA 9, HBD 1, PSA 113.16, QED 0.3
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)N/N=C/c1ccccc1O
InChIKey: OCYDFIOCMFIRGY-CIAFOILYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human GST-tagged PDE7A expressed in baculovirus infected Sf9 insect cells using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 428.45, ALogP 0.47, HBA 10, HBD 2, PSA 132.74, QED 0.4
Compound (SMILES): CC1(C#N)CCN(c2c(C(=O)N3CCN(S(=O)(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1
InChIKey: IYDUYEXHPBORSN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 485.59, ALogP 2.75, HBA 6, HBD 0, PSA 97.61, QED 0.66
Compound (SMILES): Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1F
InChIKey: HNKJXRKOTXBIOV-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1epsilon expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 498.44, ALogP 3.7, HBA 8, HBD 2, PSA 96.78, QED 0.36
Compound (SMILES): Cn1cc(-c2ccccc2NCC2CC2)c2cc[nH]c(=O)c21
InChIKey: FERBMNHHYPWJEC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 bromodomain 1 to 2 (K57 to K550 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent probe by bromodomain TR-FRET binding assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 293.37, ALogP 3.36, HBA 3, HBD 2, PSA 49.82, QED 0.77
Compound (SMILES): CC(C)n1cc(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)c(=O)n(C(C)C(=O)N[C@H]2CC(=O)OC2O)c1=O
InChIKey: FVKXJHSWFBOVNU-SDSXGPMDSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase-1 using AC-WEHD-AMC as substrate at Km after 20 mins by fluorescence assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 587.59, ALogP 1.84, HBA 12, HBD 4, PSA 186.54, QED 0.22
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)c2cccc(F)c2)[C@H]2CC[C@H]21
InChIKey: AQYWTSBTDLTJPS-IZIIKQMZSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 expressed in CHOK1 cells assessed as inhibition of PGD2-induced beta-arrestin recruitment incubated for 30 mins followed by PGD2 stimulation measured after 60 mins by PathHunter based chemiluminescence assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 436.48, ALogP 4.16, HBA 3, HBD 1, PSA 77.92, QED 0.74
Compound (SMILES): O=c1oc(-c2ccccc2F)nc2cnccc12
InChIKey: SAPYVVXCKJVMTE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using S-2765 as substrate measured for 10 mins
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 242.21, ALogP 2.39, HBA 4, HBD 0, PSA 55.99, QED 0.66
Compound (SMILES): O=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(CCOc2ccccc2)C1
InChIKey: SRUUQRIQYDWOFT-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins by fluorescence assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 449.33, ALogP 3.78, HBA 4, HBD 2, PSA 78.87, QED 0.57
Compound (SMILES): Clc1cccc(Cl)c1COc1cccc2onc(Nc3cccnc3)c12
InChIKey: HSMJBWDKCJTSAG-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of human SMS1 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 386.24, ALogP 5.85, HBA 5, HBD 1, PSA 60.18, QED 0.47
Compound (SMILES): CC(c1ccc(Br)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: CNOFBGYRMCBVLO-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 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 400.32, ALogP 4.49, HBA 3, HBD 1, PSA 41.03, QED 0.7
Compound (SMILES): Nc1ccc2c(c1)C(O)CN(CCCCc1ccccc1)CC2
InChIKey: ZHSJZVFWIJYSJV-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 310.44, ALogP 3.18, HBA 3, HBD 2, PSA 49.49, QED 0.66
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ccnc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: BYOGOAIXKSROLH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using FITC-labeled Blk/Lyntide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.68, ALogP 6.22, HBA 6, HBD 2, PSA 96.45, QED 0.3
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](Cn3cc(P(=O)([O-])O)nn3)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIKey: OXYNPFVALCVOEE-JJNLEZRASA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Inhibition of fluorescein-labeled m7GDPC4H5 binding to mouse eIF4E (28 to 217 residues) by MST method
Measurement: Kd = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 428.3, ALogP -4.79, HBA 12, HBD 5, PSA 221.34, QED 0.2
Compound (SMILES): O=C(c1cnc2ccc(F)cc2c1N1CC2(CCCCC2)C1)N1CCN(C(=O)C2CC2)CC1
InChIKey: MBJYXSTVYPCPKE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 450.56, ALogP 3.84, HBA 4, HBD 0, PSA 56.75, QED 0.71
Compound (SMILES): N#Cc1c(N)nc(SCc2ccn[nH]2)c(C#N)c1-c1ccc(OCC2CC2)cc1
InChIKey: PTRQRGIIUCPMOB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cell membranes assessed as induction of cAMP accumulation by AlphaScreen assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 402.48, ALogP 3.88, HBA 7, HBD 2, PSA 124.4, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIKey: BRNCXBYHVGQGCU-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 = 3435 nM (pChEMBL 5.460000038146973)
Descriptors: MW 364.45, ALogP 3.13, HBA 4, HBD 2, PSA 70.13, QED 0.75
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC3(CC(=O)NO)CCN(C(=O)CC(C)C)C3)cc2)c2ccccc2n1
InChIKey: FJKYPOQPPPYJKZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 554.67, ALogP 3.31, HBA 7, HBD 3, PSA 137.93, QED 0.26
Compound (SMILES): CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2ccc(CC(C)(C)CS(C)(=O)=O)c(C(F)(F)F)c2)c(F)c1
InChIKey: BEXCPFCIYIOGDW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR using cisbio TK biotin-peptide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 582.62, ALogP 5.39, HBA 5, HBD 2, PSA 105.33, QED 0.31
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCN(S(C)(=O)=O)CC2)nc(N2CC3CCC(C2)O3)n1
InChIKey: CPLXJTOOHDTFKV-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 550.59, ALogP 1.61, HBA 11, HBD 0, PSA 118.81, QED 0.45
Compound (SMILES): C#CC(C)(C)c1cccc(C(=O)Nc2ccc(C)c(Nc3ccc4ncn(C)c(=O)c4c3)c2)c1
InChIKey: WROPEIVESXJWPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A375 cells assessed as reduction in ERK phosphorylation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 450.54, ALogP 5.15, HBA 5, HBD 2, PSA 76.02, QED 0.41
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NOBISVURYNCXLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 360.48, ALogP 3.27, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): CO[C@@H]1C[C@@H](C(=O)N2CCN(C3CC3)c3ccccc32)N(Cc2cc(Cl)ccc2Cl)C1
InChIKey: YKEKXUZALGCYOY-XXBNENTESA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 460.41, ALogP 4.6, HBA 4, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): CC(=O)[C@@]12CN(Cc3cccc(Cl)c3)C[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIKey: NGSNRDAYUOZWAA-YXEVYBQMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of nuclear translocation of human recombinant ProLabel-tagged glucocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminescence method
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 530.06, ALogP 5.28, HBA 4, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): O=C1C(c2ccccc2)CCN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: NVTOSHDAHDXEDR-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Per2 Assay: Compounds were screened by using a high-throughput circadian assay system as previously described in Zhang, E. E. et al. Cell, 2009, 139, 199-210. In brief, stable U20S reporter cells harboring Per2-dLuc were plated at a density of 30,000 cells/well in Corning 96-well, solid white, flat bottom, TC-treated microplates (Corning), and incubated for 48 hours at 37° C. in the presence of 5% CO2 in a medium of Dulbecco's Modified Eagle Medium (DMEM) supplemented with 10% fetal bovine serum (FBS) and penicillin (100 units/mL)-streptomycin (100 μg/mL). Compounds of formula I are solubilized in dimethylsulfoxide (DMSO), typically at a concentration of 2 mg/mL. DMSO stocks are then serially diluted in DMSO, typically diluting 3-fold for each dilution step. Following the 48 h period, cell culture medium is removed from plated cells and cells are synchronized with 200 μL/well of complete cell culture medium (described above), supplemented with 5 μM forskolin (Tocris) and 1 mM beetle luciferin (Promega). Immediately following synchronization, 1 μL of compound dilution is added to each well. Plates are sealed, shaken briefly, and gene expression was monitored by measuring luminescence (Tecan Infinite M200 or Tecan Infinite M200 Pro) continuously for a minimum of 3 days at 35° C. Raw luminescence data (counts) are first analyzed using Multicycle software (Actimetrics, Inc.) to determine the amplitude (amp), period, and phase (phz) for each compound concentration. The period length for control wells (i.e. no compound, DMSO only) should be 26-30 h. Amp data are then plotted against the logarithm compound concentration (M) and analyzed by nonlinear regression analysis to determine the EC50.
Measurement: EC50 = 1337 nM (pChEMBL 5.869999885559082)
Descriptors: MW 420.46, ALogP 4.45, HBA 3, HBD 1, PSA 45.47, QED 0.52
Compound (SMILES): C/C(=C\CCP(=O)(NCC(=O)OC(C)C)Oc1cccc2ccccc12)CO
InChIKey: YQRGJTOBHNIMLK-CAOOACKPSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human Vgamma9 Vdelta2 T cells mixed with human K562 cells pretreated with compound for 4 hrs assessed as INF-gamma production measured after 20 hrs by ELISA
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 405.43, ALogP 4.28, HBA 5, HBD 2, PSA 84.86, QED 0.35
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c1
InChIKey: BFVLCIHOPGYKNE-FQEVSTJZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as assessed as reduction in Km for glucose in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 622.74, ALogP 5.74, HBA 9, HBD 1, PSA 119.53, QED 0.32
Compound (SMILES): CC(C)=CCC/C(C)=C\CCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: DTOZLXJMIAVMAQ-DNFNZZLOSA-J
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of recombinant FDPS (unknown origin) using [14C] IPP and GPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min by liquid scintillation counting method
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 407.34, ALogP 2.58, HBA 5, HBD 4, PSA 145.77, QED 0.34
Compound (SMILES): C=C1/C(=C\C=C(/CCCC)c2cccc(CCCCCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O
InChIKey: UWAWDTCFOCGFNY-NTWKYLMFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human MCF7 cells assessed as increase in transcription of CYP24A1 gene after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 426.64, ALogP 6.13, HBA 3, HBD 3, PSA 60.69, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(C(=O)O)cc2)cc1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: CLWASWNEAHTOFE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in baculovirus-infected High Five cells S9 fraction using OMP substrate by fluorescence based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 432.35, ALogP 5.72, HBA 4, HBD 3, PSA 96.89, QED 0.46
Compound (SMILES): CCOc1ccc(CC(=O)Nc2ccn(Cc3ccccc3)n2)cc1
InChIKey: FIWDRQDDFFDXFN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 335.41, ALogP 3.51, HBA 4, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Nc4ccc(C(=O)NO)cc4)ccc3OCC)nc12
InChIKey: AOUMTIFZMSQTSM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal His-tagged HDAC2 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462.51, ALogP 3.54, HBA 8, HBD 4, PSA 134.16, QED 0.23
Compound (SMILES): CCn1cc(-c2cc(C(=O)O)n(C)n2)c2ccccc21
InChIKey: WCVZTBNDQWTCGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human full-length carbonic anhydrase 1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 269.3, ALogP 2.76, HBA 4, HBD 1, PSA 60.05, QED 0.79
Compound (SMILES): COc1ccc(C2SCC(=O)N2c2n[nH]c(=S)s2)cc1
InChIKey: XOQIUFICXWTSQA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 325.44, ALogP 2.99, HBA 6, HBD 1, PSA 58.22, QED 0.88
Compound (SMILES): CC1(C)Cc2c(c(C(=O)NCC(F)(F)C(F)(F)F)cc3nc(Nc4c(Cl)cccc4Cl)[nH]c23)O1
InChIKey: NBINGOWAMJDHKN-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta induced PGE2 production pretreated for 30 mins followed by IL-1beta addition measured after 16 to 20 hrs by HTRF method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 523.29, ALogP 6.25, HBA 4, HBD 3, PSA 79.04, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: RAVVEEJGALCVIN-AGVBWZICSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 1559.86
Compound (SMILES): NS(=O)(=O)Nc1ccc(NC(=O)C2CCN(C(=O)OCc3cc(Cl)cc(Cl)c3)CC2)cc1
InChIKey: IJUNOSUQEKWIBQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ENPP2 using FS3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 501.39, ALogP 3.6, HBA 5, HBD 3, PSA 130.83, QED 0.56
Compound (SMILES): O=C(NCc1ncccc1OCC(F)(F)F)c1nn(-c2ccccc2)c(-c2ccccc2)c1Br
InChIKey: AGZJMVDKUBDXAK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 531.33, ALogP 5.57, HBA 5, HBD 1, PSA 69.04, QED 0.34
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(=O)[C@H](N)CC(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](C)C(N)=O
InChIKey: IVBYYLMPDPICPD-SEZFKHJDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) in assessed as reduction in MDM2 binding to Fl-p53-TAD after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 1872.81
Compound (SMILES): Cc1cccc(-c2n[nH]c3c2CCNCC3)c1
InChIKey: NUKURUWIGKHOEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 227.31, ALogP 2.07, HBA 2, HBD 2, PSA 40.71, QED 0.78
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@@H](N[C@H](CO)C(=O)O)CC1
InChIKey: REFXTMLPVWSINW-SELNLUPBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human C-terminal FLT3 ITD mutant (571 to 993 residues) after 90 mins by mobility shift assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 487.56, ALogP 3.99, HBA 8, HBD 4, PSA 135.52, QED 0.29
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C(O)CN(CCCCCc1ccccc1)CC2
InChIKey: JXXFBOLXJCMBFX-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 354.45, ALogP 3.9, HBA 4, HBD 1, PSA 66.61, QED 0.47