lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(N)=O
InChIKey: NWRNVTPFBSOIPG-OYJWRKGZSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of oxidoreductase activity of recombinant Leishmania infantum trypanothione reductase pre-incubated for 10 mins before T[S]2 and NADPH addition
Measurement: IC50 = 28460 nM (pChEMBL 4.550000190734863)
Descriptors: MW 1237.55
Compound (SMILES): Nc1[nH]c(C(=O)c2ccccc2)c(-c2cccc(Cl)c2)c1C(=O)c1cccc(Cl)c1
InChIKey: YVALAWPBFCCVRV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-LOX-1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.31, ALogP 6.03, HBA 3, HBD 2, PSA 75.95, QED 0.38
Compound (SMILES): Fc1ccc(Nc2nc(Cl)nc(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: HADBPXNQQGFTKU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 383.74, ALogP 5.17, HBA 5, HBD 2, PSA 62.73, QED 0.61
Compound (SMILES): CCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: SVTKBAIRFMXQQF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at ionomycin-stimulated TRPV1 (unknown origin) channel desensitization in presence of capsaicin
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 282.38, ALogP 4.95, HBA 2, HBD 1, PSA 29.46, QED 0.84
Compound (SMILES): COc1nc2ccc(C(=O)O)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
InChIKey: JNPZEDCVYQPIJZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 520.63, ALogP 6.07, HBA 5, HBD 2, PSA 82.89, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: YEMXGOSFSCLNOU-XJIZABAQSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cells after 3 hrs by topcount micro scintillation counting method
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 1225.46
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1nn(CC2CC2)nc1O
InChIKey: XIIFYYUKZDSLTK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (DE) using [14C]androstenedione as substrate in presence of NADPH generating system
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.28, ALogP 2.66, HBA 5, HBD 2, PSA 80.04, QED 0.91
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)N4CC[C@@H](OC)C4)ccc1c23
InChIKey: VZWKOHJYSFSCDD-GFCCVEGCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) using SGRGK(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 13260 nM (pChEMBL 4.880000114440918)
Descriptors: MW 360.44, ALogP 2.23, HBA 4, HBD 0, PSA 66.92, QED 0.84
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCC2(CCNCC2)C1
InChIKey: VHBMKZLBULTYBM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human OVCAR8 cells assessed as reduction in [125I]-KX1 binding by gamma counting analysis
Measurement: IC50 = 3881 nM (pChEMBL 5.409999847412109)
Descriptors: MW 420.49, ALogP 2.87, HBA 4, HBD 2, PSA 78.09, QED 0.68
Compound (SMILES): c1ccc(Cn2cncc2-c2cc3ccccc3[nH]2)cc1
InChIKey: GRKBVQRPRSFGPW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293 cells assessed as reduction in kynurenine production after 30 mins
Measurement: EC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 273.34, ALogP 4.08, HBA 2, HBD 1, PSA 33.61, QED 0.6
Compound (SMILES): CCCCOC(=O)c1ccc(O)c(Br)c1
InChIKey: WDMQSFJGWOROIN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluor.ES2 Green from human ERalpha by TR-FRET competitive binding assay
Measurement: IC50 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 273.13, ALogP 3.11, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): CN1CCC[C@H]1CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
InChIKey: TVPYNKUUVCOTPS-QSLAWHRQSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18 hrs by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 534.99, ALogP 5.89, HBA 6, HBD 0, PSA 58.44, QED 0.38
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCNC(=O)N4CC[C@H](O)C4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: QJMSTDHIMUUCHZ-GOHRWJJTSA-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 after 1 hr by TR-FRET assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 504.76, ALogP 4.42, HBA 4, HBD 4, PSA 93.03, QED 0.45
Compound (SMILES): COc1cccc2c1C(=O)c1oc3c(c1C2=O)c(=O)oc1ccccc13
InChIKey: WQZSOAYWZXENMK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Non-competitive inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction in NADPH consumption using varying levels of trypanothione disulfide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.29, ALogP 3.32, HBA 6, HBD 0, PSA 86.72, QED 0.43
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2ccc(C3(O)CSC(=S)N3Cc3cccnc3)cc2)c1
InChIKey: WLNYIWLCLYKFKL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 471.63, ALogP 3.87, HBA 6, HBD 2, PSA 82.53, QED 0.53
Compound (SMILES): CCCC[C@@H](CCO)Nc1nc(N)nc2c(F)cccc12
InChIKey: PPYKSXIQNDFFBH-JTQLQIEISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 292.36, ALogP 2.7, HBA 5, HBD 3, PSA 84.06, QED 0.73
Compound (SMILES): COc1ccc2nc(-c3ccc(Cl)cc3)c3nc(C)n(CC(=O)O)c(=O)c3c2c1
InChIKey: XIYDOOOQIMAMGF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of N-terminal His10-tagged AKR1B10 (unknown origin) expressed in Escherichia coli BL21 using D,L-glyceraldehyde as substrate pretreated for 5 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 409.83, ALogP 3.67, HBA 6, HBD 1, PSA 94.31, QED 0.52
Compound (SMILES): COc1ccc2ccc(=O)oc2c1C/C=C(\C)COC(=O)CC(C)C
InChIKey: UAMFJPWONGDZLS-LHHJGKSTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate pretreated for 3 mins followed by substrate addition measured immediately
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 344.41, ALogP 3.88, HBA 5, HBD 0, PSA 65.74, QED 0.43
Compound (SMILES): CCN(c1cc2oc(C)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: OGEGKWSUMBNLJE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Biological Assay: The activity of EZH2 enzyme (with A677G mutant or Y641F mutant) was tested by the following method.The method was used to determine the inhibitory effect of the compounds of the present invention on the activity of EZH2-A677G mutant or EZH2-Y641F mutant.1. Experimental Materials and Instruments(1). EZH2-A677G (BPS Bioscience)(2). EZH2-Y641F (BPS Bioscience)(3). Histone H3 biotin labeling (AnaSpec)(4). S-adenosyl methionine (abbreviated as SAM, Sigma)(5). Histone H3K27 Me3 monoclonal antibody (Cisbio)(6). Streptavidin-XL665 (Cisbio)(7). HTRF detection buffer (Cisbio)(8). Multi-functional microplate reader (Tecan)2. Experimental ProcedureEZH2-A677G (or EZH2-Y641F) mutant was diluted to a concentration of 15 ng/μl by using a kinase buffer (5× buffer: 5 mg/ml BSA, 150 mM Tris-Cl, 100 mM MgCl2) and added to a 384-well microtiter plate at 2 μl/well. Histone H3 biotin labeling and S-adenosyl methionine were respectively diluted to 50 nM and 50 μM with a kinase buffer, then added to a 384-well plate at 4 μl/well. The test compound was diluted with a kinase buffer (it was diluted from the highest concentration 30 μM in 10 fold concentration gradient to 7 concentration points), then added to the 384-well microtiter plate at 4 μl/well. The plate was incubated at room temperature for 2 hours. Histone H3K27 Me3 monoclonal antibody and Streptavidin-XL665 were diluted to 30 nM and 500 nM by HTRF detection buffer, then added to the 384-well microplate at 10 l/well and incubated for 1 hour. A well without an EZH2 enzyme and a compound was used as a negative control, and a well with an EZH2 enzyme but without a compound was used as a positive control. The fluorescent values were read on a multi-functional microplate reader at a emission wavelength of 620 nM and 665 nM. The compound logarithm concentration vs the inhibition percentage relative to the positive control well was plotted using GraphPad Prism, then the IC50 values were calculated.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 467.57, ALogP 3.99, HBA 6, HBD 2, PSA 96.8, QED 0.55
Compound (SMILES): CC(=O)c1c[n+](Cc2cccc(Cl)c2)ccc1CC1Cc2cc(O)ccc2C1=O.[Br-]
InChIKey: AEIHXZPOGLDVDH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 116.5 nM (pChEMBL 6.929999828338623)
Descriptors: MW 406.89, ALogP 4.18, HBA 3, HBD 1, PSA 58.25, QED 0.51
Compound (SMILES): N#Cc1cc2c3c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n3CC(c1ccc(C(F)(F)F)cc1)N2
InChIKey: FRWWBIRHAWZLON-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by LANCE assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 472.38, ALogP 2.58, HBA 7, HBD 4, PSA 144.45, QED 0.46
Compound (SMILES): Nc1ccccc1Cn1cncc1-c1cc2cc(Br)ccc2[nH]1
InChIKey: YQRYZEWQRMCGNE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293 cells assessed as reduction in kynurenine production after 30 mins
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 367.25, ALogP 4.42, HBA 3, HBD 2, PSA 59.63, QED 0.53
Compound (SMILES): Nc1oncc1-c1cccc(Cl)c1
InChIKey: RHFLAYMFDVUEKT-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO2 in human SW48 cells assessed as decrease in conversion of tryptophan to N-formylkynurenine after 30 mins by fluorescence assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 194.62, ALogP 2.58, HBA 3, HBD 1, PSA 52.05, QED 0.76
Compound (SMILES): COc1cc(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2)c(F)cn1
InChIKey: FDYFZJMNHNOYQS-XEGCMXMBSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 1206 nM (pChEMBL 5.920000076293945)
Descriptors: MW 447.51, ALogP 5.93, HBA 4, HBD 1, PSA 68.65, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(OCCCCN2CCN(c3cccnc3)CC2)cc1
InChIKey: VZXDGNMXRVTBSD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human H3 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting method
Measurement: Ki = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 367.54, ALogP 4.36, HBA 4, HBD 0, PSA 28.6, QED 0.68
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cccc(Cl)n3)cc21
InChIKey: YWSJFUQEEQUFAT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 409.83, ALogP 4.69, HBA 6, HBD 1, PSA 86.47, QED 0.46
Compound (SMILES): O=C1NC(SCc2ccc(Cl)cc2)=N/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: QAEUIFPDAOXNND-XKZIYDEJSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at recombinant human GPR18 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.39, ALogP 6.33, HBA 4, HBD 1, PSA 50.69, QED 0.43
Compound (SMILES): NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccccc31)n2CCCCO
InChIKey: ONQJPQGGUKJTCX-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 390.49, ALogP 2.85, HBA 5, HBD 2, PSA 84.38, QED 0.61
Compound (SMILES): CCOc1ncccc1-c1csc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)c1
InChIKey: LQRFBYLNEAJDMJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 430.55, ALogP 4.18, HBA 6, HBD 1, PSA 85.36, QED 0.58
Compound (SMILES): Cl.N[C@H]1CC[C@H](N[C@H]2[C@H]3Cc4ccccc4[C@H]32)CC1
InChIKey: XLRHPTGCSRKMLO-DJDKPPBHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.37, ALogP 2.18, HBA 2, HBD 2, PSA 38.05, QED 0.83
Compound (SMILES): CCOC(=O)CCn1cc(C(C)=O)c2ccccc21
InChIKey: MVHJTBYKZLBVRH-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 39550 nM (pChEMBL 4.400000095367432)
Descriptors: MW 259.3, ALogP 2.8, HBA 4, HBD 0, PSA 48.3, QED 0.61
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccccc1
InChIKey: WFMCWVKJGYZDDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.88, ALogP 1.98, HBA 5, HBD 3, PSA 110.52, QED 0.59
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCCCC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: HLDUKMOGHNRZFJ-OBXVVNIGSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Displacement of 5-((2R,6S,9S,12S,15S,18S,21S,24S)-3-((S)-2-((S)-1-amino-3-methyl-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-15-(4-aminobutyl)-2-hydroxy-12-(4-hydroxybenzyl)-6,9,18,24-tetraisobutyl-21-methyl-5,8,11,14,17,20,23,26,29-nonaoxo-4,7,10,13,16,19,22,25,28-nonaazatetratriacontan-34-ylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from TRF2 TRFH domain (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 58200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 699.89, ALogP 1.09, HBA 8, HBD 6, PSA 203.27, QED 0.24
Compound (SMILES): O=C1COCCN1c1ccc(Nc2nc(Cl)nc(Nc3ccc(O)cc3)n2)cc1
InChIKey: VJYZVBVPQGVWCU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.84, ALogP 3.08, HBA 8, HBD 3, PSA 112.5, QED 0.55
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccccc4C3)c(O)cc2O)c(C)c1
InChIKey: OBWBBGXWWLECEF-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Displacement of FITC-GDA from recombinant canine Grp94 expressed in baculovirus infected Sf21 insect cells after 24 hrs by fluorescence polarization assay
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 391.49, ALogP 5.02, HBA 4, HBD 2, PSA 60.77, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(COc3ccc(C)cc3C)s2)cc1
InChIKey: QUSAMXSWOZSTRQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P23469
Assay: Inhibition of recombinant human cytosolic PTPepsilon expressed in Escherichia coli BL21 (DE3) using E527-P-Q-pY530-Q-P-G-E-N-L536 as substrate after 60 mins by malachite green assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 368.46, ALogP 4.69, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): CCOC(=O)c1nc2ccccc2nc1Nc1ccc(N)cc1
InChIKey: JXYBHCZNFHNAGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human Pim1 expressed in bacterial expression system using histone H1 as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.34, ALogP 3.13, HBA 6, HBD 2, PSA 90.13, QED 0.57
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccc4c(N)n[nH]c4c3)=CC[C@@H]12
InChIKey: XNVCTRGKURQQID-MRERIHQUSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 403.57, ALogP 5.46, HBA 3, HBD 3, PSA 74.93, QED 0.55
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C4COC4)CC3)cc2F)c1.O=CO.O=CO.O=CO
InChIKey: HBQGYNQJMOPISI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged PI3Kgamma PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 598.7, ALogP 2.45, HBA 10, HBD 1, PSA 109.36, QED 0.39
Compound (SMILES): CC/C(C)=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIKey: LBKCDHYQXQTEBN-DHDCSXOGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 290.35, ALogP 3.92, HBA 6, HBD 1, PSA 80.42, QED 0.51
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(C(C)C)cc2)ccc1O
InChIKey: OAXNXYQMOBELCT-ONNFQVAWSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 296.37, ALogP 4.42, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2c(C(c3ccccc3)c3[nH]c4ccccc4c3CCNS(=O)(=O)c3ccc(C)cc3)[nH]c3ccccc23)cc1
InChIKey: SYCNVTJNKKQHMR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 716.93, ALogP 7.49, HBA 4, HBD 4, PSA 123.92, QED 0.1
Compound (SMILES): C=C1[C@@H](O)CC[C@@]2(C)[C@H]1CC1=C3[C@@H]2CC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](C)C(C)C)CCC1=O
InChIKey: LMPCTOZUSBHCDD-RPYITFMVSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 expressed in Escherichia coli incubated for 15 mins followed by [3H]acetyl-CoA/histone addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.69, ALogP 7.12, HBA 2, HBD 1, PSA 37.3, QED 0.47
Compound (SMILES): Cc1nc(NC(=O)C(N)C2CC2)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: FGUJSXRJRQLYRK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 478, ALogP 3.64, HBA 7, HBD 3, PSA 127.07, QED 0.45
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: ZYYXXDBGLNOBKS-LCWGBVAMSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR-LBD (unknown origin) assessed as biotin-labeled SRC-1 recruitment after 30 mins by Alpha Screen assay
Measurement: EC50 = 91500 nM (pChEMBL 4.039999961853027)
Descriptors: MW 570.72, ALogP 1.27, HBA 9, HBD 7, PSA 177.14, QED 0.22
Compound (SMILES): CC(Oc1cccnc1Nc1cnn(C)c1)c1cccc(C(=O)NCc2ccccc2S(=O)(=O)C(C)C)c1
InChIKey: OXJAOBANKQTJJP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.65, ALogP 4.81, HBA 8, HBD 2, PSA 115.21, QED 0.3
Compound (SMILES): COc1ccc(-c2cc3ccc(OCCCCn4cc(CNC(=O)CCCCC5CCSS5)nn4)cc3oc2=O)cc1OC
InChIKey: IGFJGWJFXLNUGB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 638.81, ALogP 6.26, HBA 11, HBD 1, PSA 117.71, QED 0.09
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CNCC(=O)Nc2ccc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c2)cc1
InChIKey: FGPCDMAFJXAZGK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 883.43, ALogP 8.14, HBA 14, HBD 7, PSA 229.93, QED 0.05
Compound (SMILES): Cc1c2c(nn1-c1ccc(/C=N/NC(=S)Nc3ccccc3Cl)cc1)-c1ccccc1S(=O)(=O)N2C
InChIKey: BNMKSMXBKIDPHL-JFLMPSFJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 537.07, ALogP 4.96, HBA 6, HBD 2, PSA 91.62, QED 0.22
Compound (SMILES): CN(CCCNC(=O)c1ccccc1Cl)Cc1ccccc1
InChIKey: UWURADRAHYSONT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 316.83, ALogP 3.59, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C[Se]c2ccc(S(N)(=O)=O)cc2)Cc2ccccc2)cc1
InChIKey: BJTBZMRWPAYZLB-IBGZPJMESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 4365.5 nM (pChEMBL 5.360000133514404)
Descriptors: MW 523.54
Compound (SMILES): O=C(O)c1ccc(COc2coc3cccc(CC4CCCCC4)c3c2=O)cc1
InChIKey: ZLMRGSMRLQMKLP-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL-5-induced cell proliferation in mouse Y16 cells after 48 hrs by WST-1 assay relative to control
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 392.45, ALogP 5.19, HBA 4, HBD 1, PSA 76.74, QED 0.62
Compound (SMILES): CC(C)[C@@H]1NC(=O)CCC/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIKey: BQEAOERYMQZQTN-YNUKXHTMSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Cy5-labeled cyclosporin A binding to full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) after 30 mins by TR-FRET assay
Measurement: Kd = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 549.67, ALogP 3.18, HBA 7, HBD 3, PSA 129.73, QED 0.47
Compound (SMILES): COc1nc(Br)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: AMJJZGRYGJXVBI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 413.08, ALogP 3.36, HBA 5, HBD 1, PSA 81.18, QED 0.83
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3nc(NC(C)=O)nc(C)c3c2)cc1NS(C)(=O)=O
InChIKey: RPKDUGMYXORHGJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 501.57, ALogP 2.9, HBA 9, HBD 2, PSA 141.63, QED 0.5
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIKey: NHWQFTKOJGNBBM-ALGXZMMHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human AD293 cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.79
Compound (SMILES): O=S(=O)(c1ccc(O)c2ncccc12)N1CCC(c2ccc(F)cc2)C1
InChIKey: CLSBPBKRROYZMM-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 372.42, ALogP 3.26, HBA 4, HBD 1, PSA 70.5, QED 0.77
Compound (SMILES): OCc1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)c1
InChIKey: SROZZKLIJIMKAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknA (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WI83
Assay: Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrate after 120 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 391.86, ALogP 4.79, HBA 5, HBD 3, PSA 86.72, QED 0.46
Compound (SMILES): c1ccc(Nc2nc(N3CCOCC3)c3nc[nH]c3n2)cc1
InChIKey: RWDIVPXUPHFRGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using Cdc25 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 296.33, ALogP 1.93, HBA 6, HBD 2, PSA 78.96, QED 0.77
Compound (SMILES): CC(C)NC(=O)CC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: LRLQSCGBFVRVPC-LBPRGKRZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 (Tyr110 to Asp452 residues) using Ac-Pro-Leu-Gly-S-Leu-Leu-Gly-OEt as substrate after 1 hr measured at 1 min time interval for 30 mins by microplate photometric method
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 373.39, ALogP 0.63, HBA 6, HBD 3, PSA 155.71, QED 0.42
Compound (SMILES): Cc1ccc(-c2nc3c(NC4CCCC4)ncnc3n2C)cc1
InChIKey: FGZGGVJMHZNKSA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at recombinant human adenosine A1 receptor transfected in CHO cells assessed as inhibition of CCPA-induced cAMP accumulation preincubated for 10 mins followed by CCPA addition by GloSensor cAMP assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 307.4, ALogP 3.69, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CCCCNC(=O)NC1CCN(CCOC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIKey: BXUZHUSTJPYAMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from serotonin 5-HT4 receptor in Dunkin-Hartley guinea pigs striatal nuclei membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 426.95, ALogP 2.65, HBA 6, HBD 3, PSA 105.92, QED 0.32
Compound (SMILES): NC(=O)C1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1
InChIKey: FCQIPUBGTJSUBT-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 341.44, ALogP 2.38, HBA 6, HBD 2, PSA 84.14, QED 0.76
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: GVRZJNMDSFJPIR-FKBYEOEOSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced receptor activation
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 623.72, ALogP -2.39, HBA 7, HBD 11, PSA 269.3, QED 0.08
Compound (SMILES): O=C(CSc1nnc(COc2ccc3c(c2)CCCC3)o1)Nc1nc2ccc(F)cc2s1
InChIKey: IFXVDQQKCLQCNB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt in human A549 cells after 24 hrs by ELISA
Measurement: IC50 = 98330 nM (pChEMBL 4.010000228881836)
Descriptors: MW 470.55, ALogP 5.01, HBA 8, HBD 1, PSA 90.14, QED 0.38
Compound (SMILES): COc1ccc(N2CCN=C2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: GSWKZAXHRJILKI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 361.42, ALogP 1.62, HBA 6, HBD 1, PSA 94.22, QED 0.87
Compound (SMILES): O=C(Oc1ccccc1)N1CCC(CCn2ccc3cc(F)ccc32)CC1
InChIKey: YIFDTSLCDDKXFO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes assessed as reduction in enzyme-mediated 4-pyren-1-ylbutanoic acid release using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated fro 60 mins by reversed phase HPLC method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 366.44, ALogP 5.08, HBA 3, HBD 0, PSA 34.47, QED 0.65
Compound (SMILES): CCS(=O)(=O)c1ccc([C@H](NC(C)=O)C(=O)Nc2cc(-c3cccnc3OCc3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: GXGDUSSGELSHSV-SANMLTNESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 633.67, ALogP 5.9, HBA 8, HBD 2, PSA 123.69, QED 0.21
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)c3cc(C)cc(F)c3)c2=O)c1F
InChIKey: RAMUENAWUVHEJI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cells after 1 hr by microbeta scintillation counting method
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 527.52, ALogP 4.61, HBA 6, HBD 1, PSA 79.25, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIKey: RQBXIYXQKQNKEN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknA (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WI83
Assay: Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrate after 120 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 362.44, ALogP 2.2, HBA 7, HBD 3, PSA 126.65, QED 0.64
Compound (SMILES): N[C@H]1CCC[C@@H](C(=O)Nc2ccc3[nH]nc(Nc4cccc5ccccc45)c3c2)C1
InChIKey: WKHKPYJZGLRMEQ-SJORKVTESA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ATG13 binding to full-length ULK1 (unknown origin) expressed in HEK293T cells preincubated for 15 mins followed by human C-terminal FLAG-tagged ATG13 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 399.5, ALogP 4.92, HBA 4, HBD 4, PSA 95.83, QED 0.39
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)[C@@H]3CN(C)CCO3)cc2c1
InChIKey: IFNXSXQHKTXMNV-PMVMPFDFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 432.52, ALogP 2.32, HBA 4, HBD 3, PSA 86.46, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1.Cl
InChIKey: ALDWMTGDTLFJRU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 500.6, ALogP 2.67, HBA 6, HBD 2, PSA 85.35, QED 0.46
Compound (SMILES): O=C(O)C1CCCN(CCC#Cc2cccc(/N=N/c3cccc4ccccc34)c2)C1
InChIKey: KAZIDTOHSJUEBD-BYYHNAKLSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 411.51, ALogP 5.79, HBA 4, HBD 1, PSA 65.26, QED 0.43
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc(F)c1F)N1CCN(c2nsc3ccccc23)CC1
InChIKey: PHNQQOJRKMXQHD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 517.56, ALogP 4.36, HBA 6, HBD 1, PSA 82.19, QED 0.38
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN(CC)CC)c3cc(O)ccc3n2)cc1
InChIKey: RZSUMFSTZQMGTO-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of Staphylococcus aureus SA-1199B NorA assessed as reduction in EtBr efflux measured over 5 mins by fluorescence assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 394.52, ALogP 5.12, HBA 5, HBD 1, PSA 54.82, QED 0.52
Compound (SMILES): CCCCOc1ccc(-c2ccc(/C(C)=N/NC(N)=S)cc2)cc1
InChIKey: DWCCLPHYWPLSJV-KGENOOAVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.48, ALogP 4.09, HBA 3, HBD 2, PSA 59.64, QED 0.34
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3Oc3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: KWCOHXDSOAWZFJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 562.59, ALogP 6.48, HBA 7, HBD 1, PSA 94.59, QED 0.25
Compound (SMILES): Cc1cc(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)c(F)cc1CCC(=O)O
InChIKey: RPOJRRAPBWAVPF-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux incubated for 30 mins measured for 300 secs at 1 sec interval by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 473.88, ALogP 6.53, HBA 4, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): O=S(=O)(NCCc1c(C(c2ccc(O)cc2)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)[nH]c2ccccc12)c1ccc(C(F)(F)F)cc1
InChIKey: FHOJJKSKFQIUAG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 840.87, ALogP 8.61, HBA 5, HBD 5, PSA 144.15, QED 0.07
Compound (SMILES): Cc1nn(-c2ccccc2)c(Oc2ccc(-c3nc4cc([N+](=O)[O-])ccc4[nH]3)cc2)c1/C=N/Nc1ccccc1
InChIKey: GZBLVNSXVCYHKO-ZCTHSVRISA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by spectrophotometric analysis
Measurement: IC50 = 11.73 nM (pChEMBL 7.929999828338623)
Descriptors: MW 529.56, ALogP 6.87, HBA 8, HBD 2, PSA 123.26, QED 0.13
Compound (SMILES): CS(=O)(=O)c1ccc(C2C(c3ccccc3)=NOC23COc2ccccc2C3=O)cc1
InChIKey: GYZJUILUWRJEPQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 433.49, ALogP 3.62, HBA 6, HBD 0, PSA 82.03, QED 0.63
Compound (SMILES): CC(C)CCOc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1[N+](=O)[O-]
InChIKey: YBPIJHUWESUBMW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 363.4, ALogP 3.46, HBA 7, HBD 2, PSA 115.45, QED 0.33
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccc(C)cc4)CC3)s2)cc1
InChIKey: PDFLRONRERZMHX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 502.64, ALogP 5.18, HBA 5, HBD 1, PSA 70.08, QED 0.43
Compound (SMILES): COc1ccccc1C(=O)NC(CC(=O)O)c1ccccc1
InChIKey: JNTUXXQNSLTTSF-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.33, ALogP 2.64, HBA 3, HBD 2, PSA 75.63, QED 0.86
Compound (SMILES): CNCC(O)COc1ccc(S(=O)(=O)NCCOc2ccccc2)cc1.Cl
InChIKey: ZFBDGUBSGFNLBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 183.1 nM (pChEMBL 6.739999771118164)
Descriptors: MW 380.47, ALogP 1, HBA 6, HBD 3, PSA 96.89, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc([Se]CC2CC2)cc1
InChIKey: GPRDUGOKXQJSEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 73.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 290.25
Compound (SMILES): c1ccc(Nc2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: YPROVAPWLFJEAL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat hippocampal membranes
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 266.35, ALogP 2.38, HBA 4, HBD 2, PSA 40.19, QED 0.89
Compound (SMILES): NCCNc1cc(N2CCCc3ccccc3C2)nc2cccc(Cl)c12
InChIKey: WEFBASFWUAXVSU-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 366.9, ALogP 4.21, HBA 4, HBD 2, PSA 54.18, QED 0.73
Compound (SMILES): CNC(=O)c1c[n+](Cc2ccccc2C)ccc1CC1CCc2cc(OC)ccc2C1=O.[Br-]
InChIKey: BIDFFGGIQIADGO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.54, ALogP 3.69, HBA 3, HBD 1, PSA 59.28, QED 0.61
Compound (SMILES): Clc1cccc(Nc2ccc(N3CC4CC(C3)N4)nn2)c1
InChIKey: BIZKOUMKCIJGJV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 301.78, ALogP 2.42, HBA 5, HBD 2, PSA 53.08, QED 0.91
Compound (SMILES): CC(C(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: WZHWVZRSMJERMC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 488.94, ALogP 5.95, HBA 4, HBD 1, PSA 48.47, QED 0.48
Compound (SMILES): CNCC(O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1.Cl
InChIKey: FCDUROBVEVUVAE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 85.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 350.44, ALogP 1.12, HBA 5, HBD 3, PSA 87.66, QED 0.63
Compound (SMILES): Fc1ccc(COc2cccc(Br)c2)cc1
InChIKey: XDWVGNILIVLUOR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB incubated for 15 mins using p-tyramine substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 281.12, ALogP 4.17, HBA 1, HBD 0, PSA 9.23, QED 0.82
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc([C@@H](O)c4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
InChIKey: MVQVBQBVVYPBCQ-DTRJGPSISA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 539.7, ALogP 2.7, HBA 7, HBD 2, PSA 81.17, QED 0.58
Compound (SMILES): CN(C(=O)CCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc5ccncc5c4)CC[C@@H]32)C1
InChIKey: HQBAVLKUBWVLAK-BDGXNBDASA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 832.05, ALogP 7.12, HBA 9, HBD 2, PSA 147.24, QED 0.14