lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C)CCCCCCCCCCCC[C@](C)(NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)COCCOCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: JMHXLANPIMIWFZ-JABARFIASA-N
Target: 14-3-3 protein zeta/delta (SINGLE PROTEIN), Homo sapiens
UniProt: P63104
Assay: Binding affinity to 14-3-3zeta (1 to 230 residues) (unknown origin) after 1 hr using FITC labeled compound by fluorescence polarization assay
Measurement: Kd = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 1859.14
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1c[nH]c2ccccc12.Cl
InChIKey: QAAKBYPEEQZDOS-FXRZFVDSSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.38, ALogP 5.33, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): COC(=O)c1c(O)cc(O)c(C(=O)OC)c1CCc1nccn1Cc1ccccc1
InChIKey: RQHNBYGWOOLLIS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from human HSP90alpha at 277 K after 5 hrs by fluorescence polarization assay
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 410.43, ALogP 2.7, HBA 8, HBD 2, PSA 110.88, QED 0.58
Compound (SMILES): S=C(NCc1ccccc1)Nc1ccc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2c1
InChIKey: SWCQQIFHDMHZRY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 477.59, ALogP 6.65, HBA 5, HBD 3, PSA 71.1, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H]1C[C@@H]2Oc1ncnc(Nc2ccc(S(C)(=O)=O)cc2F)c1[N+](=O)[O-]
InChIKey: JOSPAOMJZOISPJ-IYOUNJFTSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP stimulation measured after 60 mins by TR-FRET assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 537.57, ALogP 3.84, HBA 10, HBD 1, PSA 153.86, QED 0.42
Compound (SMILES): CSc1nc(NCCc2ccc(Cl)cc2)c2ccn(Cc3ccc(F)cc3)c2n1
InChIKey: WIHTVIAVTFAFHD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant full length N-terminal His6-tagged Src expressed in Sf21 cells using KVEKIGEGTYGVVYK as substrate after 10 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.95, ALogP 5.65, HBA 5, HBD 1, PSA 42.74, QED 0.31
Compound (SMILES): COC(=O)c1cccc(NC(=O)C(C)(C)Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: POBQPFVELWZREF-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 447.58, ALogP 5.74, HBA 4, HBD 1, PSA 64.63, QED 0.57
Compound (SMILES): CN1CCN(c2ccc3nc(-c4ccc(OCc5cn(CCCCN=[N+]=[N-])nn5)cc4)[nH]c3c2)CC1
InChIKey: QVBUBEHTCPQXBY-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1 using plasmid pBAD-GFPuv as substrate after 30 mins by agarose gel electrophoresis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 486.58, ALogP 4.24, HBA 8, HBD 1, PSA 123.86, QED 0.15
Compound (SMILES): Cc1cc(C(N)=O)ccc1-c1sc(Cc2cccc(C(F)(F)F)c2)nc1C
InChIKey: VGLCGUNUROODBH-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 390.43, ALogP 5.14, HBA 3, HBD 1, PSA 55.98, QED 0.67
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOc2cc3nccc(Nc4ccc5scnc5c4)c3cc2S(=O)(=O)C(C)(C)C)C(C)(C)C)cc1
InChIKey: RIEGJNXDHULIKM-GPPJZCFZSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) assessed as reduction of HIF1alpha derived peptide binding to VHL complex by competitive binding fluorescence polarization assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1060.33
Compound (SMILES): c1ccc(-c2ccnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)n2)cc1
InChIKey: WFICFPATVCYBBX-IBGZPJMESA-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 assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 335.41, ALogP 2.41, HBA 6, HBD 1, PSA 62.64, QED 0.91
Compound (SMILES): N=C(NCCCOc1ccc(F)cc1)Nc1ccc(I)cc1
InChIKey: IWFOFMOHDIUVDV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 109.1 nM (pChEMBL 6.960000038146973)
Descriptors: MW 413.23, ALogP 3.84, HBA 2, HBD 3, PSA 57.14, QED 0.29
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1c(F)c2ccccc2n1CCCCO
InChIKey: DPSOMSMOIBONCM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 384.5, ALogP 4.25, HBA 3, HBD 2, PSA 54.26, QED 0.73
Compound (SMILES): O=C1C=C(Oc2ccc(Br)cc2)c2ccccc2C1=O
InChIKey: IDWIFAPOSBAKMQ-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal CES2 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interval for 5 mins
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 329.15, ALogP 3.63, HBA 3, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)OC1CCC(O)CC1)c1nnc(C)n1-2
InChIKey: OAIGUCGNRBIEPT-SOAGJPPSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotin-labeled acetylated peptide binding to BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 499.04, ALogP 5.04, HBA 8, HBD 1, PSA 89.6, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N(C)[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: VHZUXXIKZIQBLB-BMRXBMFVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1709.08
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)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](CO)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: FIKUTQQZLMZZAW-AGGMCKPSSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2 receptor expressed in CHO cell membranes after 120 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1824.17
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)c3ccccc3F)[nH]c3ccc(Cl)cc23)c1
InChIKey: SACVQCSUJZLDFZ-INIZCTEOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 NL4-3 reverse transcriptase His-tagged p66/p51 associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 484.98, ALogP 5.9, HBA 3, HBD 2, PSA 79.03, QED 0.37
Compound (SMILES): O=C(Nc1ccc2nc([S@@+]([O-])Cc3ccc(Cl)cc3)sc2c1)c1ccccc1C(=O)N1CCOCC1
InChIKey: NFSIXUUHGXFBGJ-BHVANESWSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Antagonist activity at HA tagged GPR35a (unknown origin) expressed in human U2OS cells co-expressing GFP-fused beta arrestin-2 assessed as inhibition of zaprinast induced effect
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 540.07, ALogP 4.98, HBA 6, HBD 1, PSA 94.59, QED 0.35
Compound (SMILES): O=C(NC1CCNCC1)c1c[nH]nc1NC(=O)c1c(Cl)cccc1Cl
InChIKey: VKQRQRVHRJQAAP-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 382.25, ALogP 2.45, HBA 4, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): Nc1ccc(CNC(=S)Nc2ccc(C(=O)Nc3ccccc3N)cc2)cn1
InChIKey: XJBRQLIURMJOLH-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 392.49, ALogP 2.98, HBA 5, HBD 5, PSA 118.09, QED 0.33
Compound (SMILES): CC(C)Nc1nc(N[C@H]2CC[C@H](NC(=O)C3CCCN(C)C3)CC2)c2cc(-c3ccc(F)cc3)ccc2n1
InChIKey: QWYQQLQGXSWGSV-XKGKZCFJSA-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 intracellular cGMP accumulation after 30 mins in presence of 1-methyl-3-isobutylxanthine by radioimmunoassay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 518.68, ALogP 5.44, HBA 6, HBD 3, PSA 82.18, QED 0.39
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N/N=C1/SCC(=O)N1Cc1ccccc1
InChIKey: GFNWGBYBUTUKRT-RELWKKBWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 95440 nM (pChEMBL 4.019999980926514)
Descriptors: MW 424.31, ALogP 3.54, HBA 5, HBD 1, PSA 71, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3ccnn3c2)CC1
InChIKey: VIESVSSRMWPJQT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 380.49, ALogP 3.32, HBA 6, HBD 0, PSA 42.24, QED 0.56
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)C(C)C)ccc1O
InChIKey: WYDQMPBOYJTKBU-IDSCNBMUSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue cells assessed as induction of NF-kB transcriptional activity after 18 hrs by SEAP reporter gene assay
Measurement: EC50 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 479.49, ALogP 0.11, HBA 7, HBD 6, PSA 191.36, QED 0.21
Compound (SMILES): CN1CC2C(=O)N(c3ccc(Cl)cc3)C(=O)C2C12C(=O)c1ccccc1C2=O
InChIKey: RLCZNEAUKRPLDT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by spectrophotometric analysis
Measurement: IC50 = 27860 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.81, ALogP 2.21, HBA 5, HBD 0, PSA 74.76, QED 0.55
Compound (SMILES): CCc1nc2ccc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: KFLNXTSMXZGUQO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC (16:0) as substrate after 30 mins by horseradish peroxidase/choline oxidase coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 549.68, ALogP 3.25, HBA 9, HBD 1, PSA 80.45, QED 0.38
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCCNCC3)cn2)n1
InChIKey: LICJOAWXMPKZSX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 450.62, ALogP 4.2, HBA 9, HBD 3, PSA 90.89, QED 0.51
Compound (SMILES): O=C(Cc1ccccc1)N(CCO)Cc1coc2cccc(OCC3CCCCC3)c2c1=O
InChIKey: QCYFTMBFZKUETC-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 449.55, ALogP 4.32, HBA 5, HBD 1, PSA 79.98, QED 0.53
Compound (SMILES): COc1nn(C(C)C)c2ncnc(NS(=O)(=O)c3cccc(Cl)c3Cl)c12
InChIKey: AMSLRDAAPWCMAH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 416.29, ALogP 3.52, HBA 7, HBD 1, PSA 99, QED 0.68
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3ccc(F)cc3)c3cccc(Cl)c23)CC1
InChIKey: JCSWACODFGEOAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 421.93, ALogP 3.42, HBA 5, HBD 0, PSA 45.55, QED 0.65
Compound (SMILES): C=CCn1c(=O)c(-c2cccc([N+](=O)[O-])c2)nc2ccccc21
InChIKey: KXETZGHCRXZCOU-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 307.31, ALogP 3.16, HBA 5, HBD 0, PSA 78.03, QED 0.42
Compound (SMILES): O=C(c1cc(F)cc(Cl)c1)N1CCn2nc(-c3ccc(F)cn3)cc2C1
InChIKey: PAVOURBCAONWKJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 374.78, ALogP 3.53, HBA 4, HBD 0, PSA 51.02, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)[C@@H](N)CC(C)C)ccc2C)C3)ccc1C
InChIKey: MNGSVFLAPSYDBA-QHCPKHFHSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 556.67, ALogP 4.85, HBA 7, HBD 4, PSA 145.58, QED 0.28
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4cccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: WNTOXMAGPDYDCR-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 371.4, ALogP 3.14, HBA 5, HBD 0, PSA 64.31, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1
InChIKey: HDERIKLIIVCLTR-XCVCLJGOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 586.5 nM (pChEMBL 6.230000019073486)
Descriptors: MW 320.35, ALogP 2.12, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): O=C(NO)c1ccc(COc2cccc3cccnc23)cc1
InChIKey: BVXWYCPZYSLYHM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorescence assay
Measurement: IC50 = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 294.31, ALogP 2.93, HBA 4, HBD 2, PSA 71.45, QED 0.57
Compound (SMILES): CS(=O)(=O)NC(=O)C12CCC(NC(=O)[C@@H]3NC4(CCCCC4)[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3c3cccc(Cl)c3F)(CC1)CC2
InChIKey: QFJUSFSAYXYFDM-IBJHQLCKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 691.65, ALogP 5.07, HBA 6, HBD 4, PSA 133.47, QED 0.35
Compound (SMILES): CN1CCN(c2ccn3c(-c4ccc(C(=O)NCCN)c(OCc5ccccc5C(F)(F)F)c4)cnc3c2)CC1
InChIKey: APFRWBXXXOVAJJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of N-terminal His6-tagged full-length recombinant human NEK2 expressed in baculovirus infected sf21 cells using biotin labelled-STK-3 substrate measured after 60 mins by HTRF assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 552.6, ALogP 4.04, HBA 7, HBD 2, PSA 88.13, QED 0.34
Compound (SMILES): O=C(NC(=S)Nc1sc2c(c1C(=O)O)CC1(CCCC1)OC2)c1ccccc1
InChIKey: VNNQNVOTFSXEHY-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in EDTA buffer after 2 hrs by flow cytometry
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 416.52, ALogP 3.96, HBA 5, HBD 3, PSA 87.66, QED 0.66
Compound (SMILES): C[C@H]1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)nn1
InChIKey: NLJSDGRHGMLRDX-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 401.54, ALogP 2.37, HBA 6, HBD 0, PSA 69.64, QED 0.78
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccc(F)nc4)cc23)CC[C@]1(C)N
InChIKey: OWNKWOSRGVLIAO-IERDGZPVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 396.47, ALogP 2.95, HBA 6, HBD 3, PSA 111.33, QED 0.59
Compound (SMILES): O=C(Nc1ncc(Cl)s1)[C@H](CC1CCCC1)n1cc(S(=O)(=O)C2CC2)cn1
InChIKey: ADXCGAPVQQHAMO-AWEZNQCLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of full length human C-terminal FLAG-tagged glucokinase (12 to 465 residues) expressed in Escherichia coli DH10b using glucose as substrate after 60 mins in presence of ATP by kinase-glo luminescence assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 428.97, ALogP 3.69, HBA 7, HBD 1, PSA 93.95, QED 0.73
Compound (SMILES): O=C(NCC1NCCc2ccccc21)N1CCCC1
InChIKey: ITSPWZHKWYXOCV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
Measurement: EC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 259.35, ALogP 1.68, HBA 2, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): Cc1cccc(OCCC2CCOC3(CCN(Cc4ccc(COc5ccc(CCC(=O)O)cc5)cc4)CC3)C2)n1.Cl.Cl
InChIKey: PFVOIQQWQMCDAF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo-8 dye based FLIPR assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 558.72, ALogP 6.22, HBA 6, HBD 1, PSA 81.12, QED 0.28
Compound (SMILES): c1cnc2cnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)cc2c1
InChIKey: KAVBQMQVSKLSPO-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor assessed as inhibition of 5-HT-induced calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 309.37, ALogP 1.89, HBA 6, HBD 1, PSA 62.64, QED 0.87
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1C(=O)c1ccc(S(N)(=O)=O)cn1
InChIKey: JKCYOVNJXQIJJS-CGFFUUFCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins by spectrophotometry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 553.68, ALogP 3.51, HBA 7, HBD 2, PSA 139.89, QED 0.55
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(C(=O)O)cc5)C4)c3)nc2n(CCC)c1=O
InChIKey: PTNLYZKNZPURKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 519.56, ALogP 2.32, HBA 9, HBD 2, PSA 148.11, QED 0.34
Compound (SMILES): O=S(=O)(c1cc(Cl)cc(Cl)c1)c1cnc2c(F)cccc2c1-c1ccc(F)cc1
InChIKey: IVFFCJPNVPTZAQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebrocortical membranes after 60 mins
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 450.29, ALogP 6.32, HBA 3, HBD 0, PSA 47.03, QED 0.37
Compound (SMILES): C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C#N)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: IWBGPXPPPXQFFJ-NQZBTDCJSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced Ca2+ influx preincubated for 20 mins followed by cinnamaldehyde induction by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 566.51, ALogP 3.37, HBA 7, HBD 1, PSA 128.94, QED 0.45
Compound (SMILES): Cn1cc(-c2cc(-c3ccc4c(ccn4C)c3)cnc2N)cn1
InChIKey: DPZILQZEBWVHLU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus preincubated for 30 mins followed by fluorescein-LRRKtide substrate addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 303.37, ALogP 3.22, HBA 5, HBD 1, PSA 61.66, QED 0.62
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)Nc3ccc(NC(C)=O)cc3)n2)c1
InChIKey: XQUUPBAZLVSZBP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 10 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 443.47, ALogP 3.94, HBA 7, HBD 3, PSA 123.06, QED 0.41
Compound (SMILES): CCCN(CCCCOc1ccn2ncc(/C=N\O)c2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: MWAPGIGSNBMUAD-CCPXZDFDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 436.56, ALogP 4.28, HBA 7, HBD 2, PSA 82.59, QED 0.21
Compound (SMILES): COC(=O)[C@H]1C[C@@H](CC(C)C)N(C(=O)c2ccccn2)[C@]12C(=O)Nc1ccccc12
InChIKey: RIPZTBUHRWUHNC-YAEBDLLGSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.47, ALogP 2.98, HBA 5, HBD 1, PSA 88.6, QED 0.79
Compound (SMILES): COc1ccc(SCc2cnc(SCc3c(F)cc(C#N)cc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: VAIAZJXPODWXSX-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level after 40 mins by mass spectrometric method
Measurement: EC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 527.59, ALogP 6.76, HBA 7, HBD 0, PSA 60.07, QED 0.22
Compound (SMILES): Cc1[nH]c(-c2ccccc2Oc2ccc(Cl)cc2)cc1C(N)=O
InChIKey: VYHWNVJEEBHTKR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing HPV16-LCR/E2 after 24 hrs by Bright Glo-luciferase reporter gene assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 326.78, ALogP 4.53, HBA 2, HBD 2, PSA 68.11, QED 0.74
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCOCC2)c1O
InChIKey: LIPIBSCGCFUPRA-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 432.9, ALogP 3.53, HBA 5, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): Cc1cc(F)ccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: RBGNZGYQQUPXJP-NYYWCZLTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in tamoxifen-sensitive human MCF7:WS8 cells after 24 hrs by CellTag 700 staining based In-cell western assay
Measurement: EC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 448.47, ALogP 6.18, HBA 5, HBD 2, PSA 83.83, QED 0.27
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4ccc(F)cc4)C3)c(N)c2c1C
InChIKey: RMISKFXNBOKPMH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 371.44, ALogP 2.65, HBA 6, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): Cc1ccccc1NC(=O)Cn1cc(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)nn1
InChIKey: FMNLDWLHMSLCRJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric method
Measurement: IC50 = 37440 nM (pChEMBL 4.429999828338623)
Descriptors: MW 493.6, ALogP 5.04, HBA 8, HBD 1, PSA 98.48, QED 0.3
Compound (SMILES): [2H]C([2H])([2H])Nc1nc(-c2cc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cn2)cs1
InChIKey: MVXAYIXYYOVALX-FIBGUPNXSA-N
Target: Serine/threonine-protein kinase WNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A3
Assay: Allosteric inhibition of WNK1 (unknown origin) expressed in HEK293 cells co-expressing flag-OSR1 assessed as reduction in sorbitol-stimulated OSR1 phosphorylation preincubated with compound for 2.5 hrs followed co-administration with sorbitol measured after 1 hr by AlphaLISA assay
Measurement: EC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 462.41, ALogP 4.51, HBA 6, HBD 1, PSA 61.36, QED 0.6
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 4600.45 nM (pChEMBL 5.340000152587891)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3cccc(F)c3)sc12
InChIKey: YTDCGNUVVIXLSO-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin-induced G2/M phase arrest
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 370.45, ALogP 3.37, HBA 5, HBD 3, PSA 80.04, QED 0.66
Compound (SMILES): C[C@H](Nc1ccc(-c2ccnn2C)nc1)C(=O)Nc1ccc(-c2cccnc2)nc1
InChIKey: UTBGFYWFGKMYNX-HNNXBMFYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in HEK293-STF3A cells assessed as inhibition of Wnt signaling by measuring decrease in beta-catenin-mediated transcriptional activity after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 399.46, ALogP 3.38, HBA 7, HBD 2, PSA 97.62, QED 0.52
Compound (SMILES): Cc1nnc2c(Nc3cccc(CN)c3)nc3ccccc3n12
InChIKey: GRWUNBDNZJOIRQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1-BD2 (unknown origin) using tetraacetylated histone peptide as substrate after 2 hrs by alphascreen assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 304.36, ALogP 2.79, HBA 6, HBD 2, PSA 81.13, QED 0.61
Compound (SMILES): O=C(O)Cn1c(=O)c(/C=C/c2ccc(O)c(O)c2)nc2cc(O)ccc21
InChIKey: BQAXULJRTVGXGZ-DAFODLJHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as decrease in NADPH oxidation preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometer
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 354.32, ALogP 1.77, HBA 7, HBD 4, PSA 132.88, QED 0.52
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(OC)c(OC)c4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIKey: WUEQBCDQDMDTOS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 4996 nM (pChEMBL 5.300000190734863)
Descriptors: MW 651.72, ALogP 4.97, HBA 9, HBD 3, PSA 140.23, QED 0.2
Compound (SMILES): O=C1CCCN1C(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12
InChIKey: YZIPFPWVMOXRRR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin) using PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr
Measurement: IC50 < 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 351.83, ALogP 4.91, HBA 2, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): COc1ccc(F)c(-c2cccc(Oc3ccc(N4CCC[C@H]4CC(=O)O)cc3)c2C)c1
InChIKey: VEOLGWAHAMQTCL-IBGZPJMESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 435.5, ALogP 6.05, HBA 4, HBD 1, PSA 59, QED 0.49
Compound (SMILES): O=C1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)nn1
InChIKey: XWYQOTZGARGUIX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.94, ALogP 2.16, HBA 6, HBD 0, PSA 86.71, QED 0.73
Compound (SMILES): N#Cc1ccc(N(CC(=O)N2CCC(CN)CC2)Cc2cccc(C(N)=O)c2)cc1
InChIKey: KKNHGEXEKKLEBO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 405.5, ALogP 1.86, HBA 5, HBD 2, PSA 116.45, QED 0.73
Compound (SMILES): COc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccc(C#N)c4)c3F)cc12
InChIKey: NZJCXRPMZJGVCC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after 30 mins by ADP-Glo assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 465.44, ALogP 3.32, HBA 6, HBD 2, PSA 120.76, QED 0.45
Compound (SMILES): CCCOc1cncc2nnc(-c3c[nH]nc3-c3ccc(C(F)(F)F)cc3)n12
InChIKey: DFYKORKCCWNTDS-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 388.35, ALogP 3.99, HBA 6, HBD 1, PSA 80.99, QED 0.56
Compound (SMILES): C=C1CCn2c1c(C#Cc1ccccc1)c1c(N)ncnc12
InChIKey: KKXIVYPJWMHGOK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant RET (unknown origin) using poly (Glu,Tyr) 4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 286.34, ALogP 2.83, HBA 4, HBD 1, PSA 56.73, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(Cc2ccc(S(N)(=O)=O)cc2)C4=O)cc1
InChIKey: GAHJYTIMCYUEDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2988.1 nM (pChEMBL 5.53000020980835)
Descriptors: MW 604.62, ALogP 1.73, HBA 8, HBD 2, PSA 195.08, QED 0.31
Compound (SMILES): Cc1ccc(C(C)(c2c[nH]c3c(NS(C)(=O)=O)cccc23)C2CC2)cc1
InChIKey: BIHSEQOJWWXWOI-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from MR overexpressed in human 293 cells measured after overnight incubation by TopCount method
Measurement: Ki <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 368.5, ALogP 4.56, HBA 2, HBD 2, PSA 61.96, QED 0.69
Compound (SMILES): COC(=O)C1=C(Nc2ccccc2C)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: XFVMQJXQUHWCFH-YBEGLDIGSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 375.38, ALogP 3.31, HBA 6, HBD 2, PSA 93.31, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: VQPQJJUZVMPJAF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 324.42, ALogP 3.87, HBA 2, HBD 2, PSA 58.2, QED 0.9
Compound (SMILES): Cc1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)c1
InChIKey: KNFFIUMUAMRWOD-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by trypsin-based fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.23, ALogP 4.25, HBA 3, HBD 3, PSA 78.43, QED 0.29
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(N5CCCNC5=O)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIKey: YPDVKAAVTKCEOE-PMERELPUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 3.5 hrs by ELISA
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 604.62, ALogP 2.71, HBA 9, HBD 2, PSA 163.62, QED 0.3
Compound (SMILES): N[C@H]1CC[C@](CCOc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)(c2ccccc2)CC1
InChIKey: MTQBZRRUVZFECS-CIEDQVTBSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 511.04, ALogP 4.74, HBA 7, HBD 2, PSA 107.2, QED 0.45
Compound (SMILES): CO/N=C/c1cccc(OCc2ccccc2/C(=N\OC)C(=O)OC)c1
InChIKey: DAZNAXDNTJQZML-HMGLBJTLSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha (unknown origin) transcriptional activity expressed in human HCT116 cells by HRE luciferase reporter gene assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 356.38, ALogP 2.77, HBA 7, HBD 0, PSA 78.71, QED 0.41
Compound (SMILES): N#Cc1ccc(OC2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)cn1
InChIKey: PBOSGXYFNJVJKL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.39, ALogP 3.56, HBA 6, HBD 0, PSA 85.83, QED 0.7
Compound (SMILES): CCCCc1cc(OC2CCN(CCCS(=O)(=O)CC)CC2)c2ncccc2c1.Cl.Cl
InChIKey: SNXCRYVZCNLLHO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence assay
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 418.6, ALogP 4.25, HBA 5, HBD 0, PSA 59.5, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: FQOUYXBNJRDJAZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 461.54, ALogP 1, HBA 7, HBD 3, PSA 126.23, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(OCCn2ccc3ccc(OCC(=O)O)cc32)cc1
InChIKey: CLMJAYQYMYHKCT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 367.45, ALogP 4.48, HBA 4, HBD 1, PSA 60.69, QED 0.67
Compound (SMILES): Fc1ccc(Nc2ccc3c(C4CCNCC4)c[nH]c3n2)cc1F
InChIKey: QRDLRCNFRXXGTE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42 residues) (unknown origin) aggregation after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 328.37, ALogP 4.05, HBA 3, HBD 3, PSA 52.74, QED 0.68
Compound (SMILES): Cc1ccc(Cn2cc(CNc3c4c(nc5ccc(Cl)cc35)CCCC4)nn2)cc1
InChIKey: VTUKZALKSPQQBB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 417.94, ALogP 5.33, HBA 5, HBD 1, PSA 55.63, QED 0.48
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(I)c3)OC/C=C/COc3cc(C(F)(F)F)ccc3C(=O)N2)CC1
InChIKey: MDTXVOYPJFVTDG-SNDJDQCESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 611.36, ALogP 4.15, HBA 5, HBD 2, PSA 100.45, QED 0.39
Compound (SMILES): COc1ncccc1-c1c(NC(=O)c2cccc(-c3ccccn3)c2)cccc1C(F)(F)F
InChIKey: YERWQIGIPLROEU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of slow inactivated human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks electrophysiology method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 449.43, ALogP 6.09, HBA 4, HBD 1, PSA 64.11, QED 0.4
Compound (SMILES): O=C1/C(=C/c2ccccc2Br)Cc2ccc(O)cc21
InChIKey: HNQUIIFKTGNCED-XYOKQWHBSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 = 28930 nM (pChEMBL 4.539999961853027)
Descriptors: MW 315.17, ALogP 3.98, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(OCCCCC(=O)O)cc23)cc1.Cl.Cl
InChIKey: PSSZRNNLPNOBMU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 420.55, ALogP 5.5, HBA 4, HBD 2, PSA 85.44, QED 0.42
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)NC3CCNCC3)c2cn1
InChIKey: CSUATDQKJHRXBT-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 462.55, ALogP 3.72, HBA 6, HBD 4, PSA 117.27, QED 0.44
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C)CC2)C1
InChIKey: XJBFFRZIFUFSCO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged BRD4 bromodomain-1 measured after 10 mins by TR-FRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 523.63, ALogP 4.48, HBA 7, HBD 0, PSA 62.43, QED 0.5
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)c2ccccc2Cl)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: RNGJMJZHZIDZHG-DMZJWBPISA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 338.75, ALogP 0.57, HBA 4, HBD 4, PSA 129.72, QED 0.63
Compound (SMILES): COc1cc(-c2cc(F)cc(F)c2)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: ULNDGUSZRMBHDJ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current by ionworks quattro electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.48, ALogP 5.78, HBA 6, HBD 1, PSA 94.32, QED 0.31
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1.Cl
InChIKey: FBYMIBXOFMRKII-GYVLLFFHSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in conversion of DHF to THF measured every 30 secs for 6 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 435.53, ALogP 3.35, HBA 8, HBD 2, PSA 115.53, QED 0.34
Compound (SMILES): CC(C)CCCC(C)CCCC(C)CCCC(C)CCc1c(O)c2ccccc2oc1=O
InChIKey: MOHMHWAENKBEGF-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6TEK4
Assay: Inhibition of VKORC1 in rat liver microsomes in presence of 0.003 to 0.2 mM vitamin K
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 442.68, ALogP 8.51, HBA 3, HBD 1, PSA 50.44, QED 0.28