lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CCC3(CC2)OCCO3)cc1F
InChIKey: AHSYZDMXZZIITC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 461.97, ALogP 4.08, HBA 7, HBD 2, PSA 89.55, QED 0.67
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(NC[C@H](O)c4ccccc4)cnc3-c3cc(Cl)ccc3O)cc12
InChIKey: WBETVCGZCGUZGH-SANMLTNESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 168.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 470.96, ALogP 6.1, HBA 5, HBD 4, PSA 94.06, QED 0.24
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)c3)nc2n(CCC)c1=O
InChIKey: FTYUKYLDBALLID-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine receptor A1 expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 572.59, ALogP 2.94, HBA 9, HBD 1, PSA 114.05, QED 0.35
Compound (SMILES): C=CC(=O)N1CCC(N(C)CCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1
InChIKey: ZVFYULVCRUAESA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 in HUVEC assessed as reduction in FGF2-induced ERK phosphorylation preincubated for 60 mins followed by FGF2 stimulation for 10 mins by AlphaScreen assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 575.5, ALogP 3.93, HBA 9, HBD 1, PSA 101.82, QED 0.38
Compound (SMILES): c1ccc(CC2CCN(CCn3nnnc3-c3cccc4ccccc34)CC2)cc1
InChIKey: TWUUROJCSNPHBL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of re-uptake of [3H]-NE at human NET expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.53, ALogP 4.45, HBA 5, HBD 0, PSA 46.84, QED 0.48
Compound (SMILES): C[C@@H]1CN(c2cccc(F)c2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: QPJNBOBRXJBAJY-CQSZACIVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 380.43, ALogP 2.09, HBA 7, HBD 0, PSA 67.15, QED 0.69
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12
InChIKey: UODHPPVLLSIZRU-JTPHSUOKSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: The antioxidant activity of the synthesized benzofuran amidated derivative is evaluated by DPPH free radical scavenging experiment.: 12.1 Preparation of Reagents and Standard Solutions(1) Preparation of DPPH solution: accurately weigh the appropriate amount of DPPH, add MeOH and perform ultrasonic dissolution to prepare 10 mM stock solution, and store at −20° C. Dilute to 0.1 mM with MeOH before the experiment and store in the dark;(2) Preparation of the test drug: accurately weigh the appropriate amount of the test drug, dissolve it in MeOH to prepare a 10 m stock solution, and store at −20° C. in the dark. Use MeOH to dilute to different concentrations (0-100 mM) before the experiment.12.2 Steps(1) Add 100 μL of different concentrations of the sample solution to be tested onto a 96-well plate, add 100 μL of 0.1 mM DPPH, and use the same volume of MeOH as a blank control and Quercetin as a positive control; After shaking for 1 min at 37° C. on a microplate reader, place it in the dark for 30 min, and set up 3 replicate wells in parallel.(2) The absorbance is recorded with a microplate reader at a wavelength of 517 nm. Data processing: Data is processed by using Excel analysis and half-inhibitory concentration (IC50) is calculated by using GraphPad Prism 6.0.2.(3) As shown in Table 2, most of the aryl benzofuran derivatives have obvious antioxidant effects, and based on their structure it can be inferred that the phenolic hydroxy groups have an important influence on their ability to scavenge free radicals.
Measurement: IC50 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 473.48, ALogP 4.13, HBA 7, HBD 4, PSA 129.23, QED 0.18
Compound (SMILES): CCN(C(=O)c1cc(F)ccc1-c1ncccn1)[C@@H](C)Cc1noc(-c2ccc(F)cc2)n1
InChIKey: SVSUWORSBYUYII-HNNXBMFYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 449.46, ALogP 4.57, HBA 6, HBD 0, PSA 85.01, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2cnn(C)c2)c1
InChIKey: WLQMBDLMYOJZCC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) as substrate measured after 2 hrs in presence of [33gammaP]ATP by P18 ion exchange chromatographic method
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 590.65, ALogP 5.67, HBA 6, HBD 2, PSA 82.5, QED 0.29
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: FOOVVXUUNSSCLH-QQMQCMBESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in URP-mediated aortic ring contraction by measuring URP pEC50 at 1 uM preincubated for 15 mins followed by URP addition (Rvb = 8.09 +/- 0.03 No_unit)
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 1054.31
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3c2OCC(=O)N3)CC1
InChIKey: RTNGFMPUJGMFIJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cell membranes after 45 mins by scintillation counting method
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 463.46, ALogP 3.99, HBA 5, HBD 3, PSA 95.59, QED 0.64
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(OCc2ccccc2)c1
InChIKey: XFBMDILDMJAPDU-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 255.27, ALogP 3.51, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): O=Cc1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCCO5)CC3)cc12
InChIKey: LGUYPNXAMCYIHX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 452.51, ALogP 2.6, HBA 9, HBD 1, PSA 88.77, QED 0.41
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(-c2ccc(O)cc2)no1)CP(=O)(O)[C@@H](N)CCc1ccccc1
InChIKey: JEQPENJEYBAHIE-OFQAEJFBSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 590.62, ALogP 3.61, HBA 7, HBD 5, PSA 181.77, QED 0.14
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(O)cc1F
InChIKey: WVKAVGHFAICIIO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescene counting
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 216.21, ALogP 2.41, HBA 3, HBD 1, PSA 48.95, QED 0.8
Compound (SMILES): Cc1nc(NC(C)C)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: QRNHMYCAPGHBKI-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 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 410.55, ALogP 3.28, HBA 9, HBD 3, PSA 90.89, QED 0.57
Compound (SMILES): Nc1nc2ccc(S(=O)(=O)n3c(CCCC(=O)O)cc4cc(Cl)ccc43)cc2o1
InChIKey: GNVBVBBILCLWPZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 1387 nM (pChEMBL 5.860000133514404)
Descriptors: MW 433.87, ALogP 3.66, HBA 7, HBD 2, PSA 128.42, QED 0.47
Compound (SMILES): O=C(Cn1c(-c2ccccc2)cc2cc(F)ccc21)NCc1ccccn1
InChIKey: UXFSFDLEUWWWLP-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 > 81010 nM (pChEMBL 4.091000080108643)
Descriptors: MW 359.4, ALogP 4.16, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): CC(C)N1CCN(c2ccc3c(c2)[C@@H]2CCN(C(=O)OCc4ccccc4)[C@@H]3C2)CC1
InChIKey: HNYZQPGGNDYEOT-PXDATVDWSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells in presence of (+)-pentazocine by PDSP assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 419.57, ALogP 4.79, HBA 4, HBD 0, PSA 36.02, QED 0.71
Compound (SMILES): O=C(O)/C(S)=C/c1ccccc1
InChIKey: NAEHAPZYAHRUTE-VURMDHGXSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Aeromonas hydrophila
UniProt: P26918
Assay: Inhibition of Aeromonas hydrophila CphA using fluorogenic cephalosporin as substrate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 180.23, ALogP 2.04, HBA 2, HBD 2, PSA 37.3, QED 0.54
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3cc(F)cc(F)c3)cc2O)n1
InChIKey: ISVTXETUDSDOCV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 323.28, ALogP 2.68, HBA 6, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): Cc1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: XGLBAOPSVHPQDV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1 preincubated for 15 mins followed by fluorometric substrate/heme addition for 15 mins subsequently incubated with arachidonic acid for 2 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.24, ALogP 5.44, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): COc1cccc(C2c3ccc4cccnc4c3Oc3nc4c(c(N)c32)CCCC4)c1
InChIKey: VQICOKOVXNVBBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non-competitive inhibition of recombinant human AChE expressed in HEK293 cells using varying levels of acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured after 5 mins by Lineweaver-burk plot analysis
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 409.49, ALogP 5.39, HBA 5, HBD 1, PSA 70.26, QED 0.42
Compound (SMILES): Cc1cncc(Cc2ccc(Sc3ccccc3)nc2)c1
InChIKey: HBEASXALPICVRI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 292.41, ALogP 4.53, HBA 3, HBD 0, PSA 25.78, QED 0.71
Compound (SMILES): Nc1nc(Cl)c2cnn(Cc3ccc4c(c3)OCO4)c2n1
InChIKey: KIJSFKWTIJSEIJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC3-labeled PU-H71 binding to recombinant HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 8932 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.71, ALogP 1.84, HBA 7, HBD 1, PSA 88.08, QED 0.73
Compound (SMILES): O=C(NCc1ccco1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccco5)cnc34)cccc2c1
InChIKey: SJIJNXSPIGAWMR-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 566.66, ALogP 6.63, HBA 8, HBD 2, PSA 110.26, QED 0.19
Compound (SMILES): CCCc1ccc(COc2ccc3c(c2C)CCC(CN2CC(C(=O)O)C2)=C3C)c(OC)c1
InChIKey: NGCLVQMEXRWWQR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 449.59, ALogP 5.27, HBA 4, HBD 1, PSA 59, QED 0.57
Compound (SMILES): Clc1cccc(Cl)c1-c1nc2ccnc(Nc3cc(N4CCOCC4)ncn3)c2[nH]1
InChIKey: RZTXWBCELPRBKL-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) assessed as reduction in IL-23 induced STAT3 phosphorylation by cell based ELISA
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 442.31, ALogP 4.3, HBA 7, HBD 2, PSA 91.85, QED 0.49
Compound (SMILES): C/C(N)=N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: GZPQTZIUWCQXCF-JOCHJYFZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Radioligand Displacement Assay: Measuring its tissue levels 1 hour after administration of 10 mg/kg to mice, plasma levels were comparable after oral or i.p. administration (indicating good oral bioavailability), and brain tissue level was <2% of plasma level, indicating low brain penetrance/peripheral selectivity. 1 h after oral administration of compound 2 at 10 mg/kg dose in mice, the metabolite generation in plasma was monitored by LC-MS/MS. As expected, this compound underwent in vivo metabolism to liberate the amidine moiety and a metabolite (structure 41V in the FIG. 1). Besides CB1R antagonism, both intact compound and its metabolically cleaved amidine moiety were able to inhibit iNOS activity about 48% and 37% at 1 μM concentration in lung homogenates from LPS-treated mouse (FIG. 4). Mice with diet-induced obesity (DIO) mice were orally treated for 14 days with the compound 2 (10 mg/kg/day).
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 514.44, ALogP 4.92, HBA 3, HBD 1, PSA 100.48, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=[Se])NC(=O)c2cc(Br)cc(OC(F)(F)F)c2)cc1
InChIKey: FUGHSSAHSDEKCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase-7 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 545.2
Compound (SMILES): C[C@@H]1CN(c2ccccn2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: ZOIJGAZJAJIKRN-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.43, ALogP 1.35, HBA 8, HBD 0, PSA 80.04, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCC(=O)NC[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: YLNVKCHJCSSACV-FRDCHYKNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1b receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 987.08, ALogP -5.45, HBA 14, HBD 13, PSA 422.84, QED 0.07
Compound (SMILES): C[C@@H]1CC[C@H](Nc2ncc(C(N)=O)c3sc(-c4ccccc4)cc23)[C@H](C)N1
InChIKey: RBQJVPQXONDMAS-IGCXYCKISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.52, ALogP 4, HBA 5, HBD 3, PSA 80.04, QED 0.64
Compound (SMILES): CN(CC1CC1)S(=O)(=O)C[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: MIDNKUSPZWVIQR-OKILXGFUSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFNalpha addition measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 363.49, ALogP 1.84, HBA 5, HBD 1, PSA 82.19, QED 0.81
Compound (SMILES): O=C(NCc1nccs1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5nccs5)cnc34)cccc2c1
InChIKey: GAKYIVFGFVBUQD-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in beta5 inhibitor MG132 pretreated human HeLa cells expressing UbG76V-GFP assessed as reduction in UbG76V-GFP degradation rate by fluorescence microscopic method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 600.78, ALogP 6.36, HBA 10, HBD 2, PSA 109.76, QED 0.18
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: PSULQXVZBREQEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 533.53, ALogP 5.15, HBA 5, HBD 0, PSA 56.75, QED 0.44
Compound (SMILES): COc1ccc(OCC2c3ccc(N4CCOCC4)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: MAGDIRHBMDBMBD-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 493, ALogP 5, HBA 5, HBD 0, PSA 51.24, QED 0.48
Compound (SMILES): CCn1nc(-c2cccc3ccccc23)cc1-c1nccn1C
InChIKey: NRHGHSXDLGOLDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.38, ALogP 4.12, HBA 4, HBD 0, PSA 35.64, QED 0.57
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: WBEWCMPWKAJVJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in F1pIn CHO cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 420.34, ALogP 3.93, HBA 4, HBD 0, PSA 36.02, QED 0.73
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCCN3CCC(Cc4ccccc4)CC3)cc2o1
InChIKey: UPGSIJLGNUKGMV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.45, ALogP 5.15, HBA 4, HBD 0, PSA 42.68, QED 0.51
Compound (SMILES): CN(CCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1
InChIKey: GHNNKEXXKFXTFK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorimetric method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 419.55, ALogP 5.41, HBA 5, HBD 1, PSA 49.77, QED 0.31
Compound (SMILES): Cc1cc(Nc2nc(C(=O)N3CCNCC3)nc3ccc(Cl)cc23)n[nH]1
InChIKey: CERAAQKYLKJFDL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Binding affinity to biotin-labeled human truncated PAK4 kinase domain by surface plasmon resonance assay
Measurement: Kd = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 371.83, ALogP 2.1, HBA 6, HBD 3, PSA 98.83, QED 0.65
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12
InChIKey: ZUQSHQGUCXJKSV-QFIPXVFZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 584.79, ALogP 5.31, HBA 10, HBD 2, PSA 115.58, QED 0.27
Compound (SMILES): Cl.c1ccc(-c2c3ccccc3nc3cc4ccccc4cc23)cc1
InChIKey: WDPFUTNODZQWQL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at full length ERalpha (unknown origin) expressed in human HeLa cells incubated for 24 hrs by ERE-driven luciferase reporter gene assay
Measurement: IC50 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 305.38, ALogP 6.21, HBA 1, HBD 0, PSA 12.89, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HRFIIVMIIWWLKA-DFHRCILLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1b receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1064.25
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(O)cc1)n2CCN1CCOCC1
InChIKey: IHMAXOIAPQRYDN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 446.55, ALogP 4.13, HBA 7, HBD 1, PSA 76.55, QED 0.46
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: NBSZEMZQYUOAGB-BETGVLFBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1b receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 977.22, ALogP -0.77, HBA 13, HBD 10, PSA 330.42, QED 0.09
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C/C=C\C[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: BMHLIYLAFZGSSP-BHWHDRDASA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activity at GFP10-tagged human APJ receptor expressed in HEK293 cells assessed as induction of RlucII-tagged beta-arrestin-2 recruitment after 30 mins by BRET assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1705.97
Compound (SMILES): Fc1ccc(C(OCCN2CCN(c3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: UIJUWLVWGZVFNM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 408.49, ALogP 4.89, HBA 3, HBD 0, PSA 15.71, QED 0.55
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCc1ccccc1C(N)=O.Cl
InChIKey: LNVGCSONTIIPNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 328.39, ALogP 2.83, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(C(=O)c2ccc(C)cc2)CC[C@]314
InChIKey: JZBIIZUKJFXAPU-PZXNYLMJSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Measurement of Antagonistic Activity Against Orexin Receptors: The Chinese hamster ovary (CHO) cell lines CHOOX1R and CHOOX2R were established by modifying CHO cells to constantly express the NFAT-luciferase gene and either the human OX1R or human OX2R gene. Those cells were plated at 10,000 cells/well in 96-well multiplates with DMEM (manufactured by Sigma-Aldrich Co. LLC) supplemented with 5% FBS (manufactured by Thermo Scientific Inc.) and incubated at 37° C. and 5% CO2 for 48 hours. After removal of the medium, 100 μL of an assay buffer (20 mM HEPES (manufactured by Sigma-Aldrich Co. LLC), Hank's balanced salt solution (manufactured by Gibco), 0.1% BSA (manufactured by Sigma-Aldrich Co. LLC), 2.5 mM probenecid acid (manufactured by Wako Pure Chemical Industries, Ltd.), pH 7.4) containing 5 μM Fura-2AM (manufactured by Cayman Chemical Co.) was added to each well, and incubated at 37° C. and 5% CO2 for 60 minutes. After removal of the buffer containing Fura-2AM, 75 μL of the assay buffer was added to each well. Then, 25 L of the assay buffer containing a test compound at various concentrations and OX-A (manufactured by Peptide Institute, Inc.) was added to start the reaction. The change in intracellular calcium ion concentration induced by the reaction was evaluated by the ratio of fluorescent intensities, which were measured at a wavelength of 510 nm based on the two wavelength excitation approach using FDSS 7000 (manufactured by Hamamatsu Photonics K.K.) with fluorescence excitation at 340 nm and 380 nm. A concentration-response curve on the antagonistic activity was plotted from the values of maximal fluorescent intensity ratio determined when various concentrations of a test compound were added in the presence of 300 μM of OX-A, where a value of maximal fluorescent intensity ratio determined by adding 300 pM of OX-A alone corresponds to 100% and a value of maximal fluorescent intensity ratio determined by adding the assay buffer alone corresponds to 0%. Based on the resulting non-linear regression curve, the 50% maximal inhibitory concentration (IC50) was calculated. Each test compound was dissolved in DMSO to a concentration of 10 mM (the final concentration of DMSO was 1%), and then diluted with the assay buffer to give a final concentration of 3.0×10−10 M to 1.0×10−5 M (a common ratio of 3), while OX-A was diluted to a final concentration of 300 pM. The experiment was performed in quadruplicate plates, and the results of the four independent measurements were averaged to give the value of each reaction, and then the IC50 of a sample was calculated. If the sample number was 2 or more, the averaged IC50 was used.
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 554.64, ALogP 4.13, HBA 6, HBD 1, PSA 92.45, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)Cc2cnc[nH]2)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: NCBWSPITXWVPMW-DQURJSKKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHOK1 cells assessed as induction of beta-galactosidase-tagged beta-arrestin2 recruitment incubated for 90 mins by PathHunter enzyme complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3375.75
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nc(OC)cc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: QBQSCGMDSJFWBF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 529.65, ALogP 4.52, HBA 9, HBD 2, PSA 96.78, QED 0.27
Compound (SMILES): Nc1nc(-c2ccccc2)cn2c(=O)n(-c3ccccc3O)nc12
InChIKey: GBJLMOJQOUXIFR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 319.32, ALogP 1.83, HBA 7, HBD 2, PSA 98.44, QED 0.59
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(Br)cc3)CC2)nc2ccsc12
InChIKey: VIULUNHNQXRPLD-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 574.55, ALogP 7.48, HBA 7, HBD 1, PSA 74.07, QED 0.23
Compound (SMILES): O=C1CCc2ccc(OCCCCCCN3CCCC3)cc2N1
InChIKey: BSHSBTXLSUVNJQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of 5% rat cortex homogenate AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 316.45, ALogP 3.61, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)nc2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIKey: WRSSXOPJBFVYSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scintillation spectrometry
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 617.41, ALogP 6.6, HBA 7, HBD 1, PSA 103.18, QED 0.14
Compound (SMILES): O=C(/C=C(\CO)c1ccccc1)c1ccccc1
InChIKey: YSDMFFBPTVKIEB-RVDMUPIBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full length C-terminal His/FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells after 1 hr in presence of acetylated lysine substrate by fluorescence assay
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 238.29, ALogP 2.95, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccccc21
InChIKey: ABCCEOMCSDAAKH-LQAWEQHXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using diclofenac as substrate
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 505.43, ALogP 4.24, HBA 5, HBD 3, PSA 118.69, QED 0.46
Compound (SMILES): CCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1cc(C(=O)O)oc1C
InChIKey: PJYFYMFUBQILON-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human Gal4-fused RXRbeta expressed in HEK293T cells after 12 to 14 hrs by dual-Glo luciferase reporter gene assay
Measurement: EC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 418.45, ALogP 5.59, HBA 5, HBD 1, PSA 89.88, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: UBRPLFUVFSSORR-UKILVPOCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 570.67, ALogP 3.53, HBA 8, HBD 3, PSA 147.16, QED 0.29
Compound (SMILES): FC1(F)CCC(NC/C=C/CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: UOJYAHYPXYXUMQ-FITNPZAZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 480.65, ALogP 5.2, HBA 4, HBD 2, PSA 40.19, QED 0.51
Compound (SMILES): CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)COC1
InChIKey: AHBFBRPGNOVEBK-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with anti-CD79b for 3 hrs by immunostaining analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 579.58, ALogP 4.39, HBA 8, HBD 2, PSA 127.74, QED 0.36
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(-c2ccccc2)cc(-c2ccccc2)c1)CP(=O)(O)[C@@H](N)CCc1ccccc1
InChIKey: KAKJFMITKIMUAY-NVLDWDGTSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP (unknown origin) expressed in HEK 293S GnTI(-) cells by in vitro fluorimetric assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 659.77, ALogP 6.58, HBA 4, HBD 4, PSA 135.51, QED 0.09
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cccc24)CCCN(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: VMBSCFPYXBSHSU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 7 nM (pChEMBL 8.154999732971191)
Descriptors: MW 639.2, ALogP 7.68, HBA 6, HBD 1, PSA 89.59, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCCCN1CCN(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1
InChIKey: CEKZXUQQVBDDQJ-QHGDRRMBSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZ39
Assay: Agonist activity at mouse NMUR2 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1726.2
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: GVCHBMCBPBRORW-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 574.73, ALogP 5.36, HBA 9, HBD 2, PSA 134.23, QED 0.27
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCc1cccnc1OC
InChIKey: QQFUVLZEXDSLAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 316.38, ALogP 3.13, HBA 4, HBD 1, PSA 43.38, QED 0.85
Compound (SMILES): O=C1/C(=C/c2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CCc2ccccc2)[C@H]1O5
InChIKey: OLQFQZDEDRQEEF-QDTDKTDESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 479.58, ALogP 4.05, HBA 5, HBD 2, PSA 70, QED 0.55
Compound (SMILES): O=C(Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)C1CCC2(CC1)OOC1(CCCCC1)OO2
InChIKey: QGHKJWBUQDKSJR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system by Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.01, ALogP 6.42, HBA 8, HBD 2, PSA 103.83, QED 0.38
Compound (SMILES): CCCCCNNC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: TWNWMDWWEMZXEH-LJAQVGFWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 555.68, ALogP 4.26, HBA 5, HBD 5, PSA 124.35, QED 0.12
Compound (SMILES): Brc1ccccc1-c1nnnn1CCCN1CCC(Cc2ccccc2)CC1
InChIKey: SOOYOGDWTNFZBD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of re-uptake of [3H]-DA at human DAT expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.39, ALogP 4.45, HBA 5, HBD 0, PSA 46.84, QED 0.54
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: QOLNTYLPEHVBQY-OCAOPBLFSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 350.22, ALogP 0.07, HBA 8, HBD 6, PSA 204.45, QED 0.17
Compound (SMILES): CN1C(=O)C2=C(C1=O)N(CC(=O)Nc1ccc(-c3nccs3)cc1)CCC2
InChIKey: VTOSQZJXSCCBQX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 382.45, ALogP 2.1, HBA 6, HBD 1, PSA 82.61, QED 0.82
Compound (SMILES): O=C(CCCCCCNc1ncnc2ccc(F)cc12)NO
InChIKey: FMRRKIJLNAMNDY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 306.34, ALogP 2.64, HBA 5, HBD 3, PSA 87.14, QED 0.4
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)Cc1cccc(Cl)c1
InChIKey: DEQRYJNUSJLQGA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase V106A mutant assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 357.22, ALogP 3.01, HBA 4, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
InChIKey: LKEGXJXRNBALBV-PMCHYTPCSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant human BRD3 BD2 (306 to 417 residues) assessed as inhibition constant by fluorescence polarization binding assay
Measurement: Ki = 5.26 nM (pChEMBL 8.279999732971191)
Descriptors: MW 785.28, ALogP 3.68, HBA 12, HBD 3, PSA 194.05, QED 0.14
Compound (SMILES): N#Cc1cnn2c3cc(nc12)N1C[C@H](C[C@H]1CO)OC/C=C/COc1cc(cc2c1NC(=O)CC2)N3
InChIKey: SABLEOBBNNRHAD-WNJMFGOSSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 487.52, ALogP 2.13, HBA 10, HBD 3, PSA 137.04, QED 0.44
Compound (SMILES): CC(C)(NCc1cc([C@]2(C)CCSC(N)=N2)c(F)cc1F)C(F)(F)F
InChIKey: JMOHXAUCSPMQGB-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential after 5 mins by patch clamp assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.41, ALogP 4.06, HBA 4, HBD 2, PSA 50.41, QED 0.77
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)c2cc(-c3ccccc3)nn(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: ZCJZEMHPXBFNJP-UEDWGHLCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation and luminescence counting method
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 419.5, ALogP 4.41, HBA 4, HBD 1, PSA 63.99, QED 0.67
Compound (SMILES): CN(CCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: AHNQNSXUUYLQKR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 308.38, ALogP 2.8, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): CC(C)(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)CNC1CCC(F)(F)CC1
InChIKey: BCTNZAWHTKKRHH-IZLXSDGUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 510.72, ALogP 6.06, HBA 4, HBD 2, PSA 40.19, QED 0.43
Compound (SMILES): CC(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@@H](NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](C)CN[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSC3
InChIKey: NWSILYZBKZBZOH-SOPRAFLKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of recombinant human C-terminal 10His-tagged factor Xa (24 to 488 residues) expressed in baculovirus derived insect sf21 cells using fluorogenic Mca-RPKPVE-Nval-WRK(Dnp)-NH2 peptide as substrate by fluorescence based assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1684.99
Compound (SMILES): CN1CCN(c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: UYCJWHABGCDKEQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 259.31, ALogP 0.99, HBA 4, HBD 2, PSA 59.57, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cccc(C(F)(F)F)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: XONCYYYZIPHCHO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR3 (399 to 806 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.33, ALogP 6.27, HBA 7, HBD 2, PSA 94.6, QED 0.31
Compound (SMILES): CN(C)Cc1cn(S(=O)(=O)c2cccc(/C=C/C(=O)NO)c2)c2ccccc12
InChIKey: FFJUVYLRUBETEY-ZHACJKMWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expressed in Sf9 cells using RHKK(Ac) as substrate after 90 mins by fluorimetric method
Measurement: IC50 = 89.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 399.47, ALogP 2.46, HBA 6, HBD 2, PSA 91.64, QED 0.38
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FXCBTOASEZFIAN-MEQWQQMJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PLA from human adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation analyzer
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 425.35