lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H]1CCN(Cc2ccn3nc(-c4ccccn4)nc(Nc4ccncc4F)c23)C[C@H]1O
InChIKey: HUEXJRRSSHIGFJ-VQIMIIECSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human His-tagged TGFbetaR1 T204D mutant expressed in Sf9 insect cells after 1 hr by HTRF assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 434.48, ALogP 1.96, HBA 9, HBD 3, PSA 117.49, QED 0.44
Compound (SMILES): CN(C)C(=O)[C@@]12CN(Cc3ccccc3)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: SMGLDHDBTMJYHQ-MIWRREBKSA-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 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 524.65, ALogP 4.12, HBA 4, HBD 1, PSA 60.85, QED 0.65
Compound (SMILES): COC(=O)C1C(=O)C2=C(CC1C)Nc1ccccc1NC2c1c[nH]c2ccccc12
InChIKey: ONOKTFYAQLOIIC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) expressed in HEK293T cells assessed as reduction in D2-HG level after 30 mins by resazurin-based fluorescence assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.47, ALogP 4.4, HBA 5, HBD 3, PSA 83.22, QED 0.44
Compound (SMILES): COc1ccc([C@@H](C(=O)Nc2cc(F)c([Si](C)(C)C)c(F)c2)N(C)C(=O)c2cc(O)no2)cc1
InChIKey: DSPIRKOGNQDWIV-FQEVSTJZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-cholesterol from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 489.55
Compound (SMILES): COCCOCOc1ccc(-c2ccc(C(=O)O)cc2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: ONCNXZYLXTZCOJ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARalpha (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 488.62, ALogP 7.07, HBA 4, HBD 1, PSA 64.99, QED 0.26
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4ccnc(N)n4)s3)nc3ccccc31)C2
InChIKey: XGOJEPJETCHLMD-MMRSVLEYSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 499.6, ALogP 4.13, HBA 8, HBD 2, PSA 119.03, QED 0.4
Compound (SMILES): O=C([C@@H]1CSCCN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: ZYTAIZIRDNQZKZ-QFIPXVFZSA-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 462.45, ALogP 4.93, HBA 4, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): c1ccc2c(NCCCCCCSSCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: OKDAARBXBBTTDH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed-type inhibition of equine serum BuChE assessed as enzyme-inhibitor complex using p-nitrophenyl butyrate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 626.98, ALogP 10.57, HBA 6, HBD 2, PSA 49.84, QED 0.09
Compound (SMILES): COc1ccc(CNc2ccnc3oc4ccc([N+](=O)[O-])cc4c23)cc1
InChIKey: ARGHVEBVLOSWSZ-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 349.35, ALogP 4.51, HBA 6, HBD 1, PSA 90.43, QED 0.42
Compound (SMILES): COc1cc(/C=C/C(=O)Oc2cc(O)c3c(c2)O[C@H](c2ccc4c(c2)O[C@@H](c2ccc(O)c(OC)c2)[C@H](CO)O4)[C@@H](O)C3=O)ccc1O
InChIKey: ICNTXFDSGDATDA-VHFBVZHKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 (unknown origin) expressed in Escherichia coli BL21 (DE3) aggregation incubated for overnight by Th-S fluorescence staining based UV-Vis spectrophotometer
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 658.61, ALogP 3.99, HBA 13, HBD 5, PSA 190.67, QED 0.1
Compound (SMILES): NC(=O)c1cc(OCCCCN2CCN(c3nsc4ccccc34)CC2)ccn1
InChIKey: CKZUCRHCJYOODQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Lance Ultra cAMP assay
Measurement: IC50 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 411.53, ALogP 2.77, HBA 7, HBD 1, PSA 84.58, QED 0.57
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(-c2cccc(C(F)(F)F)c2)cc1-c1ccnc(CNCCC2CCNCC2)c1
InChIKey: WSPHMGORSRQULF-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human Nav1.1 expressed in HEK cells by patch clamp electrophysiology method
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 719.82, ALogP 7.23, HBA 10, HBD 3, PSA 141.92, QED 0.11
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCOCC5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
InChIKey: XYDAZVRNJCOJIB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR L858R mutant (unknown origin) using Poly (Glu, Tyr) as substrate after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 525.66, ALogP 4.27, HBA 10, HBD 2, PSA 94.57, QED 0.36
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc([C@H]4CC[C@H](C(=O)NO)CC4)ccc3OCC)nc12
InChIKey: OLKDVNRJRHYWKX-SHTZXODSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 453.54, ALogP 3.45, HBA 7, HBD 3, PSA 122.13, QED 0.37
Compound (SMILES): O=C1Nc2ccc(Br)cc2C1=NN(c1ccccc1)c1ccccc1
InChIKey: PBZZVXBMJFPXSN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 392.26, ALogP 4.94, HBA 3, HBD 1, PSA 44.7, QED 0.64
Compound (SMILES): CC1CCCC(=O)N1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: YBCNLHCGDVOMHJ-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 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 372.42, ALogP 3.83, HBA 3, HBD 1, PSA 45.47, QED 0.76
Compound (SMILES): CCOc1cc(-c2ccc(NC(=O)Nc3ccc(CN4CCN(CC)CC4)c(C(F)(F)F)c3)c(F)c2)c[nH]c1=O
InChIKey: QQKGRWXVVZAZJJ-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 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 561.58, ALogP 5.38, HBA 5, HBD 3, PSA 89.7, QED 0.32
Compound (SMILES): CCc1cccc(NC(=O)c2cc(C(F)(F)c3cncnc3)cc3cccnc23)n1
InChIKey: HEUCNNISZPLMTE-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 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 405.41, ALogP 4.37, HBA 5, HBD 1, PSA 80.66, QED 0.53
Compound (SMILES): CC(C)N[C@H]1C[C@H](C(=O)N[C@H]2CC[C@H](Nc3nc(N[C@H](C)CO)nc4ccc(-c5ccccc5)cc34)CC2)C1
InChIKey: SGXRWXNSBFXSEC-VKQKEIENSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 30 mins by radioimmunoassay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 530.72, ALogP 4.71, HBA 7, HBD 5, PSA 111.2, QED 0.26
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CP(=O)(O)O)cc2)cc1
InChIKey: NFXLTDWCJNVJJT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 418.41, ALogP 3.87, HBA 4, HBD 2, PSA 100.9, QED 0.59
Compound (SMILES): O=C(Cc1cccc(F)c1F)N1CCC(c2ccc3c(c2)OCO3)C1
InChIKey: DCFHLNWEQZANHL-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 345.35, ALogP 3.25, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): Clc1ccc2nc3n(c2c1)C[C@@]1(CN2CCC1CC2)O3
InChIKey: TVMZJGXLQAFRHU-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC-3 assessed as increase in calcium flux measured for 2 mins by Fluo-4 AM dye based FLIPR assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 289.77, ALogP 2.55, HBA 4, HBD 0, PSA 30.29, QED 0.75
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(N=C=S)c2)n1
InChIKey: SCZWBTGOWFCNSG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 483, ALogP 5.16, HBA 9, HBD 1, PSA 75.11, QED 0.37
Compound (SMILES): CC(=O)N1CCN(Cc2ccccc2)c2ccccc21
InChIKey: KDRAZPQFJFVHRC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 266.34, ALogP 3.06, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3ccccc3)n2CCCC(=O)N/N=C/c2ccccc2O)n(C)c1=O
InChIKey: XJVSPEKDSQVFJO-OGLMXYFKSA-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 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 503.56, ALogP 1.72, HBA 10, HBD 3, PSA 135.54, QED 0.22
Compound (SMILES): Cc1nc(N)c2cnn(C3CCN(C(=O)c4ccc(S(=O)(=O)F)cc4)CC3)c2n1
InChIKey: LOCKTYLDSLKJBO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inactivation of Bacillus anthracis edema factor in mouse RAW264.7 cells assessed as reduction in cAMP production using cells exposed to edema factor for 30 mins before compound addition for 45 mins by immunoassay
Measurement: EC50 = 104.6 nM (pChEMBL 6.980000019073486)
Descriptors: MW 418.45, ALogP 1.85, HBA 8, HBD 1, PSA 124.07, QED 0.64
Compound (SMILES): Nc1ncnc2c1ccn2C1CCN(C(=O)c2ccc(S(=O)(=O)F)cc2)CC1
InChIKey: STSQSRRMLHZFPL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inactivation of Bacillus anthracis edema factor in mouse RAW264.7 cells assessed as reduction in cAMP production using cells exposed to edema factor for 30 mins before compound addition for 45 mins by immunoassay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 403.44, ALogP 2.15, HBA 7, HBD 1, PSA 111.18, QED 0.67
Compound (SMILES): CCCCNc1nc(N)nc2cccc(OCc3ccccn3)c12
InChIKey: XGOLOCRNSWYSTK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 323.4, ALogP 3.4, HBA 6, HBD 2, PSA 85.95, QED 0.65
Compound (SMILES): COC(=O)COc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: FRTXKVAQGAPQLV-NSCUHMNNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as reduction in PGF2alpha level using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by ELISA
Measurement: IC50 = 7461 nM (pChEMBL 5.130000114440918)
Descriptors: MW 313.31, ALogP 3.32, HBA 5, HBD 0, PSA 78.67, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCNC(=O)C2CCn3c(C(=O)c4ccccc4)ccc32)cc1
InChIKey: KMALCYBDCXVPKG-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 467.55, ALogP 2.44, HBA 6, HBD 2, PSA 120.49, QED 0.37
Compound (SMILES): CCC1(CC)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1
InChIKey: SKZDPIOMNAVCBV-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 466.6, ALogP 4.47, HBA 4, HBD 0, PSA 56.75, QED 0.65
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3cc(Cl)nc(Cl)c3)ccc12
InChIKey: WTVFZAMYMKFSNE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 437.32, ALogP 4.17, HBA 5, HBD 1, PSA 71.89, QED 0.68
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC3CNCCO3)C2)c1
InChIKey: NHTHNSRKHIXMKL-BNDRHBIXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using angiotensinogen as substrate measured for 90 mins by [125I]-angiotensin based radioimmunoassay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 555.69, ALogP 4, HBA 6, HBD 3, PSA 100.13, QED 0.38
Compound (SMILES): Cn1cc(-c2ccc(OC3CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)cn1
InChIKey: OTXIWIXBZNTJGG-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Antagonist activity at prolink-tagged TrkB in human U2OS cells assessed as inhibition of BDNF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by BDNF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 503.48, ALogP 4.16, HBA 6, HBD 2, PSA 111.71, QED 0.52
Compound (SMILES): Cc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: KQLMKDVBZAWJSH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2A receptor expressed in HEK293 cell membranes assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 mins followed by CGS-21680 addition measured after 30 mins by HTRF assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 473.54, ALogP 1.75, HBA 11, HBD 1, PSA 115.65, QED 0.41
Compound (SMILES): CC[C@@H]1C(=O)Nc2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C(C)C
InChIKey: ORNXQDLRPQLTAL-HXUWFJFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin-JQ1 competition assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.6, ALogP 3, HBA 8, HBD 3, PSA 111.72, QED 0.55
Compound (SMILES): Nc1nc2[nH]c(CCC#Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cn3)cc2c(=O)[nH]1
InChIKey: GNWFLMUDKOYTGP-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 by Cell-Titer Blue assay
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 452.43, ALogP 0.26, HBA 7, HBD 6, PSA 204.15, QED 0.26
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3scc(C4CCCCC4)c3c2)cc1
InChIKey: MLDKHWBNIQMXSP-QFIPXVFZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 456.62, ALogP 6.39, HBA 5, HBD 1, PSA 63.69, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCNCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DVNLPYWUFMLUBP-ZHBUQYONSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at GFP10/beta-arrestin1-Rluc2 fused human NTS1 expressed in CHO-K1 cell membranes assessed as beta-arrestin1 recruitment after 20 mins by BRET assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 813.05, ALogP 1.37, HBA 10, HBD 9, PSA 258.31, QED 0.1
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)N2CNC(=O)C2)cc1
InChIKey: NPAQBDQEMKKBJM-IZZNHLLZSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 540.66, ALogP 4.74, HBA 5, HBD 1, PSA 91.31, QED 0.44
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccc(-c4n[nH]c(=O)o4)cc3)nc2c1
InChIKey: GZRFDDHLCRANKM-LBPRGKRZSA-N
Target: GMP reductase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2T1
Assay: Inhibition of human GMPR2 using GMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 511.32, ALogP 5.55, HBA 7, HBD 2, PSA 123.25, QED 0.31
Compound (SMILES): CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2ccc(CC(C)(C)O)c(C(F)(F)F)c2)c(F)c1
InChIKey: LRICQCBDYKWUDI-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 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 506.5, ALogP 5.09, HBA 4, HBD 3, PSA 91.42, QED 0.37
Compound (SMILES): COc1cc([C@H](c2cc3cc(Br)ccc3nc2OC)[C@@](O)(CCN(C)C)c2cccc(F)c2)cnc1OC
InChIKey: WPESJVVJFUKWOM-GGXMVOPNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 584.49, ALogP 5.53, HBA 7, HBD 1, PSA 76.94, QED 0.26
Compound (SMILES): Cl.NCCc1ccc(OCc2ccccc2F)cc1
InChIKey: HSVWDBTUTOIHTF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 245.3, ALogP 2.91, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4ccncc34)nn2C2CCOCC2)C1
InChIKey: HWMVZUDOEQIIJA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.46, ALogP 3.35, HBA 5, HBD 0, PSA 60.25, QED 0.69
Compound (SMILES): O=C(NCCCN1CCN(c2ncccn2)CC1)c1ccccn1
InChIKey: WKPQWBXZTFKHSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5-HT2A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 326.4, ALogP 0.81, HBA 6, HBD 1, PSA 74.25, QED 0.79
Compound (SMILES): CC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3[nH]ccc23)CC1
InChIKey: XPRDPHHMAGRJOV-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 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 430.53, ALogP 1.41, HBA 6, HBD 1, PSA 113.4, QED 0.79
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3CC)c3ncn(C(C)C)c3n2)C[C@H]1F
InChIKey: ODFSNABUETZLTN-UKRRQHHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant phosphorylation in human H1975 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 441.52, ALogP 2.28, HBA 9, HBD 2, PSA 105.79, QED 0.54
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(C#N)c(F)c3)n2)cc1
InChIKey: CIDJQFWRYYESJZ-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 377.42, ALogP 3.19, HBA 5, HBD 1, PSA 73.95, QED 0.72
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@@H](N[C@H](Cc2ccc(O)cc2)C(=O)O)CC1
InChIKey: IVZNWJUHDBLKKT-UAABGXCFSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 563.66, ALogP 5.95, HBA 8, HBD 4, PSA 135.52, QED 0.17
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C)CC4)cc3)nn(CC3CCCC3)c2n1
InChIKey: AKWLDQDWZNJYKL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human partial length FLT3 ITD mutant expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 405.55, ALogP 3.48, HBA 7, HBD 1, PSA 62.11, QED 0.7
Compound (SMILES): O=C1CN(c2ccncc2)CCN1CCCCCOc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: WGPLSDSSBXSPAB-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: Q66478
Assay: Inhibition of Enterovirus 71 Shenzhen/120F1/09 capsid infected in human RD cells assessed as reduction in virus-induced cell death after 72 hrs by CCK-8 assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 449.98, ALogP 5.3, HBA 4, HBD 0, PSA 45.67, QED 0.42
Compound (SMILES): COc1cccc(C(=O)NCCc2ccc(CNc3ccc4nc(N)nc(N)c4c3)cc2)c1
InChIKey: ZKPHEJNFSKQXMA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of Plasmodium falciparum DHFR using DHF as substrate preincubated for 15 mins followed DHF addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 442.52, ALogP 3.39, HBA 7, HBD 4, PSA 128.18, QED 0.33
Compound (SMILES): Nc1nc(N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c2ncsc2n1
InChIKey: WPPOSOGWMNQIDJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.45, ALogP 2.11, HBA 7, HBD 2, PSA 104.03, QED 0.55
Compound (SMILES): CC(C)[C@@H](CO)NC(=O)N[C@H]1CC[C@@H](Nc2nc(N[C@H](C)CO)nc3ccc(-c4cccc(F)c4)cc23)CC1
InChIKey: IGRALYNTFKUOGA-WNVOBMFASA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 30 mins by radioimmunoassay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 538.67, ALogP 4.27, HBA 7, HBD 6, PSA 131.43, QED 0.23
Compound (SMILES): O=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: HGCGAOORAMFLTO-KRWDZBQOSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using His-GATE-16-GST as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.38, ALogP 1.84, HBA 4, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c(C)[nH]c2ccccc12
InChIKey: OWHVQGGLXPNNBI-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of KLK5 (unknown origin) expressed in Pichia pastoris pre-incubated for 10 mins before Boc-ValProArg-AMC substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 416.48, ALogP 4, HBA 5, HBD 2, PSA 89.01, QED 0.47
Compound (SMILES): Cl.NCCc1ccc(OCc2cccc(F)c2)cc1
InChIKey: CWDVYHCAXDSYCR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 245.3, ALogP 2.91, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): CCCCCCCCn1c(-c2ccc(-c3ccc(N4CCCCC4)cc3)cc2)nc2cc(C(=O)OCC)ccc21
InChIKey: NYHCEANLBJQZFM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 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 = 36760 nM (pChEMBL 4.429999828338623)
Descriptors: MW 537.75, ALogP 8.9, HBA 5, HBD 0, PSA 47.36, QED 0.13
Compound (SMILES): CCC1CN(Cc2ccccc2)c2cc(C3=CCOCC3)ccc2N1C(C)=O
InChIKey: GCSCACLBOGUWRG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 376.5, ALogP 4.64, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): COc1ccc2c(N3CCC4(CC3)OCCO4)c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc2c1
InChIKey: JTNVMWODLKHBAI-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 480.57, ALogP 2.28, HBA 7, HBD 0, PSA 84.44, QED 0.66
Compound (SMILES): O=C([C@@H]1CC(F)(F)CN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: SBSNCDCBUSICSF-NRFANRHFSA-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 466.36, ALogP 5.22, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): CCCCc1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIKey: JSJXCWGBAFUFOP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-AVP from human V2 receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 307.44, ALogP 5.01, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3c2CCN(C(C)=O)C3)C1
InChIKey: GMBJUSAQENNGCY-HXUWFJFHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using peptide substrate after 1 hr by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 504.56, ALogP 4.35, HBA 6, HBD 0, PSA 76.9, QED 0.47
Compound (SMILES): O=C(NCc1ccc(N2CCC(F)(F)C2)nc1)c1ccn(Cc2ccc(F)c(F)c2)n1
InChIKey: UFPKGRZJBZMOLS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (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 = 10 nM (pChEMBL 8)
Descriptors: MW 433.41, ALogP 3.38, HBA 5, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): COc1cccc2cc(C(=O)NCNC(=O)[C@H](Cc3ccccc3)CN(O)C=O)oc12
InChIKey: SEQGTCONQYABAU-QGZVFWFLSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.44, ALogP 1.95, HBA 6, HBD 3, PSA 121.11, QED 0.2
Compound (SMILES): C[C@H]1SC(c2ccccc2O)=N[C@@H]1CO
InChIKey: ZVWPMYHMXUXIMC-VXNVDRBHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 223.3, ALogP 1.63, HBA 4, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): CN1CCN(c2nc(NCc3nc4ccccc4[nH]3)c3ncn(-c4cccnc4)c3n2)CC1
InChIKey: NHQXCXVCBFIXOU-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 = 2955 nM (pChEMBL 5.53000020980835)
Descriptors: MW 440.52, ALogP 2.45, HBA 9, HBD 2, PSA 103.68, QED 0.43
Compound (SMILES): Nc1c2c(nc3ccccc13)CCC(C(=O)NCCc1ccccc1)C2
InChIKey: HWXMVNJHAQBMGN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine as substrate preincubated for 20 mins followed by substrate addition measured every 2 mins for 20 mins by Ellman's method
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 345.45, ALogP 3.28, HBA 3, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): COc1nc2ccc(C(N)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIKey: ZSUTWDBYCLBLLN-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 569.5, ALogP 6.31, HBA 7, HBD 1, PSA 83.78, QED 0.24
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCCCOc2cccc(O)c2)c1
InChIKey: PFIPXQGROSPOOK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human MT2 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 400.52, ALogP 3.98, HBA 5, HBD 2, PSA 71.03, QED 0.5
Compound (SMILES): CC1(C)Cc2c(c(C(=O)NC3CCCCC3)cc3nc(Nc4c(Cl)cncc4Cl)[nH]c23)O1
InChIKey: HIJAFBPWXWHMOA-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 474.39, ALogP 5.78, HBA 5, HBD 3, PSA 91.93, QED 0.45
Compound (SMILES): Cn1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2)n1
InChIKey: MZRBZVXBTQWGTK-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-XL (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 582.17, ALogP 4.98, HBA 7, HBD 1, PSA 87.54, QED 0.42
Compound (SMILES): COc1ccc2cc(C(C)C(=O)NCCOc3ccc(S(N)(=O)=O)cc3)ccc2c1
InChIKey: PXTIXWMAPRZGGO-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 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 428.51, ALogP 2.79, HBA 5, HBD 2, PSA 107.72, QED 0.54
Compound (SMILES): N[C@H]1CCN(c2cc3c(cc2F)n2ncnc2c(=O)n3C2CC2)C1
InChIKey: RHHCTNLLLQCYIV-VIFPVBQESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4-mediated testosterone metabolism in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.35, ALogP 1.06, HBA 7, HBD 1, PSA 81.45, QED 0.76
Compound (SMILES): COc1ccc(C(=O)c2ccc3c(ccn3Cc3ccc(C(=O)NO)cc3)c2)cc1
InChIKey: JTINFDLICSLUSD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKKAc peptide as substrate
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 400.43, ALogP 4.05, HBA 5, HBD 2, PSA 80.56, QED 0.29
Compound (SMILES): CCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)c(F)cn3)cn2)CC1
InChIKey: WWTFYOIDRQEIOZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 506.61, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): C[C@H](N)C(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIKey: ZZJLMZYUGLJBSO-LAEOZQHASA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of recombinant human ARG2
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 287.12
Compound (SMILES): COc1cc(N)cc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(C)(=O)=O)CC2)n1
InChIKey: GXTGZRUTVFCLBS-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 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 539.57, ALogP 0.66, HBA 12, HBD 1, PSA 144.83, QED 0.44
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cc[n+](Cc4cccc(Br)c4)cc3)ccc12.[Br-]
InChIKey: PDVFIUQVUQYIGU-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 4.41 nM (pChEMBL 8.359999656677246)
Descriptors: MW 437.31, ALogP 4.78, HBA 3, HBD 0, PSA 43.32, QED 0.33
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(CNC(=O)CN[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(C)=O)c1
InChIKey: REDPYCFFIGRFPJ-BNCXHCIVSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Boc-LRR-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 1319.72
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@@H]1C[C@@]1(CN1CCCCC1)c1ccccc1
InChIKey: ZLANTORQKUZGNV-YVBSTKITSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin)
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 444.66, ALogP 5.36, HBA 3, HBD 1, PSA 26.71, QED 0.67
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)c1
InChIKey: AZLAULHUEAUCSF-XMMPIXPASA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human GST-tagged MAP3K14 autophosphorylation after 1 hr by Alpha screen assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 428.5, ALogP 3.1, HBA 7, HBD 4, PSA 122.96, QED 0.49
Compound (SMILES): COc1ccc(C2c3ccccc3CCN2CCC(=O)NO)cc1
InChIKey: UAVXACXXGINWLG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HDAC2 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.4, ALogP 2.54, HBA 4, HBD 2, PSA 61.8, QED 0.65
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2F)oc2cc3c(cc12)C(C)CCCN3S(C)(=O)=O
InChIKey: BQZBMSPPQGJXIJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 448.49, ALogP 4.4, HBA 4, HBD 1, PSA 79.62, QED 0.64
Compound (SMILES): Cl.O=C(O)CCN1CCCC2(COc3cc(OCc4c(Cl)cccc4Cl)ccc32)C1
InChIKey: BFFOLNHIOHDXQT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 436.33, ALogP 4.77, HBA 4, HBD 1, PSA 59, QED 0.71
Compound (SMILES): COc1ccccc1C1c2c(nc3c(c2N)CCCC3)-n2c(=O)c3ccccc3c(=O)n21
InChIKey: TWHPNYFELJDTTN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed-type inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 12.64 nM (pChEMBL 7.900000095367432)
Descriptors: MW 426.48, ALogP 2.97, HBA 7, HBD 1, PSA 92.14, QED 0.47
Compound (SMILES): C#CCNC(=O)CCC/C=C\C/C=C\C/C=C\[C@@H](C)/C=C\CCCCC
InChIKey: JZEKLPLXPWAQPT-NBRJUAPRSA-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 355.57, ALogP 6.13, HBA 1, HBD 1, PSA 29.1, QED 0.21
Compound (SMILES): O=C(c1cnc2ccc(F)cc2c1N1CCC2(CC1)CC2)N1CCN(C(=O)C2CC2)CC1
InChIKey: ZASQGHBAOUULCL-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 436.53, ALogP 3.45, HBA 4, HBD 0, PSA 56.75, QED 0.74
Compound (SMILES): CNc1ccc2c(c1)C(NCCOc1cc(F)ccc1F)CCS2(=O)=O.Cl
InChIKey: ZBQKMYZRBNKIGW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1A-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 382.43, ALogP 2.89, HBA 5, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)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: MSMRGHNSJWZSIL-RPXHOIECSA-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 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 855.09, ALogP 0.87, HBA 9, HBD 6, PSA 226.66, QED 0.1
Compound (SMILES): CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NCCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: LYYFIIIMQLYSPV-PCYHVKPNSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 740.75, ALogP 2.28, HBA 10, HBD 6, PSA 160.28, QED 0.15
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2NC(=O)CCOCc2ccccc2)n1
InChIKey: ZSDTULCLIFGBRY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 603.12, ALogP 5.97, HBA 9, HBD 2, PSA 101.08, QED 0.19
Compound (SMILES): [2H]C([2H])(Cc1ccc(OCc2cc(F)ccc2-c2ccc(C)cc2)cc1)C(=O)O
InChIKey: LPGBXHWIQNZEJB-KLTYLHELSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFAR4 expressed in CHO cells assessed as beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 364.42, ALogP 5.4, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCCNC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc1
InChIKey: FLXNYPCDBXLLFW-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 = 78.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 522.45, ALogP 4.9, HBA 5, HBD 3, PSA 110.52, QED 0.31
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccc(S(C)(=O)=O)cc3)nc3ccccc32)c1
InChIKey: HRZCTRGNLVWTGP-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 529.67, ALogP 4.02, HBA 8, HBD 1, PSA 115.2, QED 0.36
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cc2cccc(OC)c2o1
InChIKey: ZWFXQRZRIJWDDF-OAHLLOKOSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 405.45, ALogP 2.29, HBA 6, HBD 3, PSA 121.11, QED 0.16