lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cncc(-c2ccc(C#N)c(F)c2)c1
InChIKey: TWEJBFSXYBSODY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human NCI-H295 cells incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 212.23, ALogP 3.07, HBA 2, HBD 0, PSA 36.68, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=S)Nc3ccc(F)cc3)C2)nc1
InChIKey: ZLHNFAACGAYJNG-ZDUSSCGKSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 395.49, ALogP 1.43, HBA 5, HBD 3, PSA 100.35, QED 0.67
Compound (SMILES): c1ccc(Nc2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: RFCKPYDIVSWNOV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human FLAG-tagged histamine H1 receptor stably expressed in HEK293T cells assessed as inhibition constant by competitive binding based radioligand depletion assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.44, ALogP 4.69, HBA 3, HBD 1, PSA 24.5, QED 0.75
Compound (SMILES): Cc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccc(F)cc6F)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: PWACBUJYUQYOBO-WLLNWOKHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type androgen receptor expressed in HEK293 cells assessed as reduction in DHT-induced transcriptional activation of androgen receptor incubated for 24 hrs by Steady-Glo assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 491.63, ALogP 6.68, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): COc1cc(C(=O)c2cn(-c3cccc(S(N)(=O)=O)c3)c3ccccc23)cc(OC)c1OC
InChIKey: HYIVABKUWHLVSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 466.52, ALogP 3.53, HBA 7, HBD 1, PSA 109.85, QED 0.42
Compound (SMILES): O=C1NC(N[C@H]2CCCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JXQZHHAAJMQJKU-RYPVXOHGSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 328.4, ALogP 1.89, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): CO[C@H]1CCCC[C@@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: XTJRKTBELWGSDN-WQVXJKCVSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 356.45, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccc(F)cc1)N(C)CCOCCN1c2ccccc2Sc2ccccc21
InChIKey: CPLUDDZZLTXBHC-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 and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 550.7, ALogP 4.59, HBA 6, HBD 2, PSA 73.91, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NCc3cc(Cl)cc(Cl)c3)CC2)cc1
InChIKey: LPOJLKJAYFPPCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 470.38, ALogP 2.81, HBA 4, HBD 2, PSA 109.57, QED 0.7
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N(CCCCCCCCCCCCN=[N+]=[N-])[C@@H](C(=O)O)C(C)C)cc3)n2)s1
InChIKey: UHNQTDVDORDMCY-HHHXNRCGSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 (20 to 471 residues) expressed in NS0 cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 630.84, ALogP 8.08, HBA 8, HBD 1, PSA 162.36, QED 0.06
Compound (SMILES): COc1ccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(O)cc4)c3c(=O)[nH]2)cc1
InChIKey: DAAPNBPHIOLYEB-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 463.47, ALogP 3.33, HBA 6, HBD 3, PSA 113.54, QED 0.37
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@H](Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)C2)cc1
InChIKey: LHIXDFRNBOEPTF-IOSOZGCBSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of Nano-Luc fused PIKFYVE (unknown origin) expressed in HEK293T cells pretreated for 3 hrs followed by K8-tarcer addition and measured after 1 hr by NanoBRET assay
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 586.7, ALogP 4.84, HBA 8, HBD 2, PSA 107.76, QED 0.24
Compound (SMILES): CC(C)(Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(N)=O
InChIKey: HIGNONZTHOPLMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human full length-His6 tagged PIM3 (1 to 326 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using RSRHSSYPAGT as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.39, ALogP 1.46, HBA 6, HBD 2, PSA 106.66, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc(-c3ccccc3)n(-c3ccc(F)cc3)n2)cc1S(N)(=O)=O
InChIKey: PPZRTQDMVQKJEM-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 by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 466.5, ALogP 3.67, HBA 6, HBD 3, PSA 132, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)CSC(=S)N3CCN(Cc4ccccc4)CC3)sc2c1
InChIKey: ILDXUIQIYSEQCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 521.72, ALogP 2.72, HBA 8, HBD 2, PSA 108.63, QED 0.48
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: MKMIRPBCQUUNDQ-MBEDZMRZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Antagonist activity at mouse MC1R expressed in HEK293 cells assessed as reduction in NDP-MSH induced cAMP formation incubated for 2 hrs by AlphaScreen based schild plot analysis
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Oc1cccc(Cl)c1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: RDZZBPHZWCRITM-QRFRQXIXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 496, ALogP 2.85, HBA 6, HBD 3, PSA 122.83, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)nc1
InChIKey: YSCAFGPFKLJWHV-LBPRGKRZSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 497.42, ALogP 3.17, HBA 5, HBD 3, PSA 117.42, QED 0.56
Compound (SMILES): CC1Cc2cc(CNC(=O)N(Cc3ccc(F)cc3)C3CCN(C)CC3)ccc2O1
InChIKey: OOLXIJFXUSEQJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at human 5-HT2A receptor assessed as increase in [35S]GTPgammaS binding by liquid scintillation spectrometry analysis
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 411.52, ALogP 3.96, HBA 3, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3c(cnn3C)c2)C(=O)N1C
InChIKey: QKJVKBQUUQVOCF-FNTDYBJHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 623.5 nM (pChEMBL 6.210000038146973)
Descriptors: MW 369.47, ALogP 2.39, HBA 6, HBD 1, PSA 71.75, QED 0.79
Compound (SMILES): Cn1c(=O)ccn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: KCEBPFZRMWPFAH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Tight binding inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 assessed as inhibition constant by morrison equation
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 352.32, ALogP 1.1, HBA 8, HBD 1, PSA 90.01, QED 0.76
Compound (SMILES): Cc1cnc(Nc2cnn(C)c2)nc1N1CC2CCCC(C1)N2CC#N
InChIKey: DDJSPNPQPSXXBH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 7393 nM (pChEMBL 5.130000114440918)
Descriptors: MW 352.45, ALogP 1.83, HBA 8, HBD 1, PSA 85.9, QED 0.84
Compound (SMILES): COc1cccc2c3c(oc12)CN(C/C=C/COc1ccc2ccc(=O)[nH]c2c1)CC3
InChIKey: OILMBPPIBYTUES-NSCUHMNNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T co-expressing G-alphai assessed as increase in cAMP accumulation incubated for 5 mins by BRET assay
Measurement: EC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 416.48, ALogP 4.28, HBA 5, HBD 1, PSA 67.7, QED 0.48
Compound (SMILES): COc1cc(O)c(Cl)cc1/C=C/C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: XCRVPTLMMSSVNX-QPJJXVBHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 assessed as fluorescence of resorufin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.73, ALogP 4.97, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): CCOc1cccc2cc(CNCCCCCOc3ccc4ccc(=O)[nH]c4c3)oc12
InChIKey: IEWNTAYRFVUXFS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T co-expressing G-alphai assessed as increase in cAMP accumulation incubated for 5 mins by BRET assay
Measurement: EC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 420.51, ALogP 5.01, HBA 5, HBD 2, PSA 76.49, QED 0.33
Compound (SMILES): CCCCNc1nc(N)nc2c(CC)nn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: BAJWCHGXIJXYHX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 438.58, ALogP 3.1, HBA 9, HBD 3, PSA 115.8, QED 0.44
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: XWCNNWPTHCJOSC-WLNDDOFLSA-N
Target: Tumor necrosis factor receptor superfamily member 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P20333
Assay: Inhibition of TNF-alpha (unknown origin) binding to TNFR2 assessed as dissociation constant of TNF-alpha preincubated for 15 mins by MST assay (Rvb = 30.5 nM)
Measurement: Kd = 320.7 nM (pChEMBL 6.489999771118164)
Descriptors: MW 1012.16
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncn(C)c3c2)C(=O)N1
InChIKey: YGVKOSRPXIWQPQ-MEFZMRIGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 102.4 nM (pChEMBL 6.989999771118164)
Descriptors: MW 355.44, ALogP 2.05, HBA 6, HBD 2, PSA 80.54, QED 0.78
Compound (SMILES): Cc1cnc(OCc2cn(-c3cccc(C(F)F)c3)nn2)nc1
InChIKey: OTZUCMMSLKQSFK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: NR2B standard assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 149 mM NaCl, 4 mM KCl, 2 mM CaCl2, and 1.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (149 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to ¿EC80 (standard assay) or EC40 (HTS assay) is used to maximize the assay's signal window or the ability to detect NMDA receptor antagonists and negative allosteric modulators, respectively. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 317.3, ALogP 2.88, HBA 6, HBD 0, PSA 65.72, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1nccs1
InChIKey: XOWYFNSUXHAORU-AWEZNQCLSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Inhibition of HspA5 (unknown origin) by FP assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 342.42, ALogP 3.02, HBA 4, HBD 3, PSA 86.88, QED 0.67
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCCOCC2)co1
InChIKey: AXBUEIBPZRUIGE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrates by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.42, ALogP 2.44, HBA 7, HBD 2, PSA 113.77, QED 0.72
Compound (SMILES): O=C(Nc1cc(Br)c(F)cc1C(=O)O)c1ccc(-c2ccnnc2)nn1
InChIKey: KXCZUNDCHUWDQB-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human 6His-tagged recombinant STING G230A/R293Q double mutant CTD (139 to 37 residues) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins by FRET assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 418.18, ALogP 2.79, HBA 6, HBD 2, PSA 117.96, QED 0.67
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccc(OCCCN(C)C)cc4C3)ccc2O)cc1C
InChIKey: XWZYUOOWKPAKRU-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to Trap1 (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.64, ALogP 5.65, HBA 5, HBD 1, PSA 53.01, QED 0.43
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(NC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: WPLLGPNHNUOMGV-FOORKGQUSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to human recombinant carbonic anhydrase 5A assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 347.8 nM (pChEMBL 6.460000038146973)
Descriptors: MW 720.01
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(C)n3Cc3ccc(Cl)cc3)cc12
InChIKey: VWCSZVWZRTZNCH-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: Binding affinity to CSNK1G3 (unknown origin) assessed as dissociation constant by competitive binding assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 337.81, ALogP 4.14, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2nnsc2c1
InChIKey: UAKPWAFLNKBBFC-JYRVWZFOSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 5579 nM (pChEMBL 5.25)
Descriptors: MW 327.41, ALogP 2.44, HBA 6, HBD 2, PSA 79.27, QED 0.83
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)[C@@H]3CCN(c4ccc5ncc(-c6cnn(C7CCOCC7)c6)n5n4)C3)cc2C(F)(F)F)CC1
InChIKey: HEHIDXMRYPIDIV-HSZRJFAPSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) using ser/thr 06 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-lyte assay
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 637.71, ALogP 4.18, HBA 10, HBD 1, PSA 96.06, QED 0.32
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: ZXDDMQWKXGSSLJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by FRET assay
Measurement: IC50 = 6947 nM (pChEMBL 5.159999847412109)
Descriptors: MW 525.96, ALogP 6.25, HBA 4, HBD 1, PSA 61.36, QED 0.34
Compound (SMILES): O=C(Nc1ccncc1)c1cc(C(F)(F)F)nc(-n2ccnc2)n1
InChIKey: PSWLJFBVFRPCFU-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes preincubated for 5 mins in presence of substrate followed by NADPH addition and measured after 20 mins by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.26, ALogP 2.33, HBA 6, HBD 1, PSA 85.59, QED 0.79
Compound (SMILES): CCOc1cccc2cc(CNCCCCOc3ccc4oc(C)nc4c3)oc12
InChIKey: TZDQKZXAVLFVAU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T co-expressing G-alphai assessed as increase in cAMP accumulation incubated for 5 mins by BRET assay
Measurement: EC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 394.47, ALogP 5.23, HBA 6, HBD 1, PSA 69.66, QED 0.37
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccccc1Cl)N(C)CCOCCN1c2ccccc2Sc2ccccc21
InChIKey: NKZNWMQOXRMFOA-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 and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 567.16, ALogP 5.1, HBA 6, HBD 2, PSA 73.91, QED 0.28
Compound (SMILES): CCOc1ccccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CCC3)C[C@H]2CC)c(C(=O)N[C@@H]2CN3CCC2CC3)n1
InChIKey: QJRFBKYETDVAJQ-ZEQKJWHPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of human MC3R
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 613.73, ALogP 5.13, HBA 6, HBD 1, PSA 78.01, QED 0.45
Compound (SMILES): C[C@@H]1NC(=O)c2cc(-c3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: SSZDAFBCWHVROA-BNDGGGGKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 1149.26
Compound (SMILES): O=C1NC(N[C@@H]2CCCCC[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: DXVSNYWBRDTHFF-LQOIGFFLSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): CCCCNC12CC3CC(C1)CC(NCC(=O)N1Cc4ccccc4C1)(C3)C2
InChIKey: VUFZNZYBOGBFPL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2 using Lys-Ala-pNA as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 381.56, ALogP 3.6, HBA 3, HBD 2, PSA 44.37, QED 0.71
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4=CC5(CCN(C6CCOCC6)CC5)C4)cc3OC)c12
InChIKey: UTRIBYAKSLGDQS-QHCPKHFHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 576.75, ALogP 3.87, HBA 11, HBD 3, PSA 136.47, QED 0.31
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCc2ccccc2CC1
InChIKey: DXWIYFJWZGEVJW-JYFHCDHNSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 647.68, ALogP 4.89, HBA 5, HBD 3, PSA 127.25, QED 0.33
Compound (SMILES): N#Cc1ccc(-c2cncc(-c3cccnc3F)c2)cc1Cl
InChIKey: CZQZCZRNCJUQHV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human NCI-H295 cells incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 309.73, ALogP 4.47, HBA 3, HBD 0, PSA 49.57, QED 0.66
Compound (SMILES): Cc1cc(-c2n[nH]c(C)c2-c2ccc(N3CCC4(CCOCC4)C3)cc2)ccn1
InChIKey: ZKEAUHFQWFJBSA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant in HEK293 cells
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 388.51, ALogP 4.76, HBA 4, HBD 1, PSA 54.04, QED 0.7
Compound (SMILES): CO[C@@H]1Cc2ccccc2[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YRFAWSIUIFNVQA-BLUWKUTNSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 390.47, ALogP 3.03, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)CSC(=S)N3CCN(C(c4ccccc4)c4ccccc4)CC3)sc2c1
InChIKey: JOOBCMGRFVLNKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 157.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 597.81, ALogP 4.31, HBA 8, HBD 2, PSA 108.63, QED 0.3
Compound (SMILES): COc1ccc(-n2nc(NC(=O)Nc3ccccc3S(N)(=O)=O)nc2-c2ccccc2)cc1
InChIKey: HKKMRTDTKPIQDA-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 by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 52.9 nM (pChEMBL 7.28000020980835)
Descriptors: MW 464.51, ALogP 3.23, HBA 7, HBD 3, PSA 141.23, QED 0.4
Compound (SMILES): CCCCCc1nc(-c2cccnc2)no1
InChIKey: UUTLJOCMWPAEAZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human DU-145 cells assessed as transcriptional activation incubated for 72 hrs under hypoxic condition by luciferase assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 217.27, ALogP 2.86, HBA 4, HBD 0, PSA 51.81, QED 0.72
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc4c(ccn4CCN(C)C)c3)n2)s1
InChIKey: ZAPDUWZDUFOOBL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 515.62, ALogP 5.62, HBA 8, HBD 2, PSA 87.97, QED 0.28
Compound (SMILES): CN(C)C(=O)C(CCN1C[C@H](O)C[C@H]1C(=O)NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: KZUQRBDBFQHGDF-NDKRRWIDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Partial agonist activity at SNAP-tagged mouse MOR transfected in HEK293T cells coexpressing wild type Galpha-i2, venus-tagged Gbeta-1 (156 to 239 residues), venus-tagged Ggamma2 (1 to 155 residues) and Rluc8 fused masGRK3ct assessed as Galpha-i2 activation using coelenterazine as substrate incubated for 40 mins by BRET based GPA assay
Measurement: EC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 680.72, ALogP 4.91, HBA 6, HBD 2, PSA 79.36, QED 0.25
Compound (SMILES): CN1CCN(c2ccc(NC3=N/C(=C\c4ccc5c(c4)OCCO5)C(=O)N3)cc2)CC1
InChIKey: PBDZKKHARXQKND-RGEXLXHISA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 419.49, ALogP 2.15, HBA 7, HBD 2, PSA 78.43, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)N[C@H]2CCN(c3cccc([N+](=O)[O-])n3)C2)c1
InChIKey: FNCNVIQPHOCAGW-LBPRGKRZSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 406.42, ALogP 1.04, HBA 7, HBD 3, PSA 160.56, QED 0.49
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3O)cnn12
InChIKey: HWIBSYLXLSDVCS-HOCLYGCPSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to TYK2 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.46, ALogP 1.45, HBA 10, HBD 4, PSA 138.47, QED 0.34
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cc2)C(=O)NCc2ccc3c(c2)CC(C)(C)O3)CC1
InChIKey: ZVMBOTDFKQXEDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at human 5-HT2A receptor assessed as increase in [35S]GTPgammaS binding by liquid scintillation spectrometry analysis
Measurement: IC50 = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 425.55, ALogP 4.35, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): Cc1noc(C)c1COc1ccccc1C(=O)Nc1ccc(Cl)cc1
InChIKey: KKSNWIKHGILEOU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of AKR1C4 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.81, ALogP 4.78, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): CCOc1ccc(Cc2nc3cc(OC(=O)NC4CC4)ccc3n2CCC(C)C)cc1
InChIKey: UXONRLFDMNUIOL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Pseudo-irreversible inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.54, ALogP 5.32, HBA 5, HBD 1, PSA 65.38, QED 0.51
Compound (SMILES): CCc1cnn2c(NCc3nc4ccc(F)c(F)c4[nH]3)cc(N3CCCC[C@H]3CCO)nc12
InChIKey: UQKMSJFNACXHSL-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of full length recombinant human CDK7 expressed in Insect cell in presence of ATP
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 455.51, ALogP 3.8, HBA 7, HBD 3, PSA 94.37, QED 0.39
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CN4CCS(=O)(=O)CC4)cc4ccccc43)CC2)CC1
InChIKey: KRRSADFNAHKWFQ-QUPDYRNUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 471.71, ALogP 4.72, HBA 5, HBD 0, PSA 45.55, QED 0.63
Compound (SMILES): Cn1cnc2cc(/C=C3\N=C(NC4CCCCCC4)NC3=O)ccc21
InChIKey: QMTWBCDTINIGKH-WJDWOHSUSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 2.71, HBA 5, HBD 2, PSA 71.31, QED 0.65
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1cc(F)c(N2CC3(COC3)C2)c(F)c1
InChIKey: YUFXQZVOYOOGKS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant in HEK293 cells
Measurement: EC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 368.39, ALogP 3.56, HBA 4, HBD 1, PSA 54.04, QED 0.77
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OC2CCN(C(=O)CCl)CC2)cc1
InChIKey: KPNQAHGGSNTMFH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using 6-carboxyfluorescein peptide as substrate preincubated with compound for 6 hrs followed by substrate addition by electrophoretic mobility shift assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 444.92, ALogP 2.98, HBA 5, HBD 3, PSA 113.76, QED 0.47
Compound (SMILES): Nc1nnc(-c2ccccc2O)cc1N1CCCC1
InChIKey: TWJZDPRYXHWSDF-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 256.31, ALogP 2.03, HBA 5, HBD 2, PSA 75.27, QED 0.86
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H](C(N)=O)CS2
InChIKey: QDKRFZOIHJPTRE-YNOSRJHOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of sCy5-MT-I from human MC3R stably expressed in human HEK293 cells incubated for 2 hrs by Cheng-Prusoff equation based FACS analysis
Measurement: Ki = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 873.01, ALogP 0.49, HBA 9, HBD 11, PSA 294.96, QED 0.04
Compound (SMILES): CN1CCCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1=O
InChIKey: RFOWEVIHKPOKTL-QPEQYQDCSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2809 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.42, ALogP 1.33, HBA 6, HBD 2, PSA 86.69, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc3c(C)cc(=O)n(C)c3c2)c(C)n1
InChIKey: NIKNWIMZQISDHR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of FAM-labeled BI-FAMb from N-terminal His TEV-tagged human recombinant BRD9 bromodomain expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 294.35, ALogP 3.23, HBA 4, HBD 0, PSA 44.12, QED 0.73
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCC3)CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c1
InChIKey: TUIZACKZGMXVOP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha (167 to 468 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 568.06, ALogP 6.5, HBA 6, HBD 1, PSA 65.9, QED 0.34
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(CNC4CCC4)cc3OC)c12
InChIKey: YHLMNHFXQQXBQC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 409.54, ALogP 3.32, HBA 8, HBD 3, PSA 102.91, QED 0.44
Compound (SMILES): CC(C)c1cc(N[C@H]2C[C@H](Nc3ccccc3)C2)n2nccc2n1
InChIKey: XZSKAGLXTOJPSO-WKILWMFISA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/Cyclin D1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 2585 nM (pChEMBL 5.590000152587891)
Descriptors: MW 321.43, ALogP 3.91, HBA 5, HBD 2, PSA 54.25, QED 0.75
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: AYXFWPSPCQNMLC-LKLZPQJISA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to recombinant human HDAC6 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 60 mins assessed as inhibition constant (ki,1) by fluorescence based assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 596.73, ALogP 2.06, HBA 6, HBD 6, PSA 172.73, QED 0.14
Compound (SMILES): Cn1nc(Cc2ccc(NS(N)(=O)=O)cc2)c2ccccc2c1=O
InChIKey: ZBMUKGSKMVACJQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.4, ALogP 1.14, HBA 5, HBD 2, PSA 107.08, QED 0.74
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CC5(CNC5)C4)cc3OC)c12
InChIKey: PTAOCICYHQCACQ-KRWDZBQOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 466.59, ALogP 2.29, HBA 10, HBD 4, PSA 136.03, QED 0.35
Compound (SMILES): C[C@@H]1COCCN1c1cc(N2CCOC[C@@H]2C)nc2sc(-c3ccccn3)nc12
InChIKey: XWYAVJVUYMVRSA-CABCVRRESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.53, ALogP 3.2, HBA 8, HBD 0, PSA 63.61, QED 0.66
Compound (SMILES): CCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)n3)s2)CC1
InChIKey: YPZSSNYOQITMKA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 635.84, ALogP 5.74, HBA 9, HBD 1, PSA 94.56, QED 0.26
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2cnc3ncsc3c2)C(=O)N1
InChIKey: LTXUUTWWWRMQRN-OTUTYVNSSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.46, ALogP 2.17, HBA 7, HBD 2, PSA 88.5, QED 0.77
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: MKMIRPBCQUUNDQ-KQFVITFDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Antagonist activity at mouse MC1R expressed in HEK293 cells assessed as reduction in NDP-MSH induced cAMP formation incubated for 2 hrs by AlphaScreen based schild plot analysis
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): Nc1c(C(=O)N/N=C/c2cccs2)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: QGPDQLORMJTCKM-QGMBQPNBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped flow kinetic assay
Measurement: Ki = 68.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 390.45, ALogP 0.93, HBA 8, HBD 3, PSA 145.46, QED 0.44
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2[nH]ncc2c1
InChIKey: COYCDCAUDJBGOV-YBEGLDIGSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 323.4, ALogP 2.7, HBA 4, HBD 3, PSA 82.17, QED 0.59
Compound (SMILES): COc1nc(C)ccc1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: BZUXWEBTNNKFBN-AUWJEWJLSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.42, ALogP 2.95, HBA 7, HBD 2, PSA 88.5, QED 0.7
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CN)C(N)=O
InChIKey: VNLHZFSFAHMSBP-PUHABZHSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Binding affinity to mouse MC1R expressed in HEK293 cells assessed as inhibition constant by schild plot analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 771.66, ALogP -0.1, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): Nc1nc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)ncc1F
InChIKey: ADCGOKWENZQQJQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: NMDA receptor FLIPR assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 149 mM NaCl, 4 mM KCl, 2 mM CaCl2, and 1.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (149 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to EC80 (standard assay) or EC40 (HTS assay) is used to maximize the assay's signal window or the ability to detect NMDA receptor antagonists and negative allosteric modulators, respectively. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 370.27, ALogP 2.1, HBA 8, HBD 1, PSA 100.97, QED 0.66
Compound (SMILES): NC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1ccc(N2CCOCC2=O)cn1
InChIKey: XILQGGMJGFCSKZ-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK2/TYK2 signal transduction pathway in human NK92 cells assessed as IL-2 induced IFNgamma expression incubated for 24 hrs by ELISA assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 426.38, ALogP 2.02, HBA 7, HBD 2, PSA 123.33, QED 0.64
Compound (SMILES): Cc1ccc(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)cc1C
InChIKey: RVYFLJXKEYHVBR-IUXPMGMMSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 362.46, ALogP 3.53, HBA 5, HBD 2, PSA 66.38, QED 0.7
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CNS(C)(=O)=O)cc4ccccc43)CC2)CC1
InChIKey: PDPLZKFHYIQSBG-TYKWCNGQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP expressed in CHO cells membrane assessed as increase in [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 431.65, ALogP 4.54, HBA 4, HBD 1, PSA 54.34, QED 0.73
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O
InChIKey: MHNXMBFPJDRQLN-ZXYZSCNASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Antagonist activity at mouse MC1R expressed in HEK293 cells assessed as reduction in NDP-MSH induced cAMP formation incubated for 2 hrs by AlphaScreen based schild plot analysis
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 842.74, ALogP 0.39, HBA 7, HBD 10, PSA 276.51, QED 0.03
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=S)Nc3ccc(F)cc3)C2)nc1
InChIKey: ZLHNFAACGAYJNG-ZDUSSCGKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 395.49, ALogP 1.43, HBA 5, HBD 3, PSA 100.35, QED 0.67
Compound (SMILES): c1ccc(Nc2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: RFCKPYDIVSWNOV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human FLAG-tagged histamine H2 receptor stably expressed in HEK293T cells assessed as inhibition constant by competitive binding based radioligand depletion assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 310.44, ALogP 4.69, HBA 3, HBD 1, PSA 24.5, QED 0.75
Compound (SMILES): Cc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccc(F)cc6F)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: PWACBUJYUQYOBO-WLLNWOKHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor F876L mutant expressed in HEK293 cells assessed as reduction in DHT-induced transcriptional activation of androgen receptor incubated for 24 hrs by Steady-Glo assay
Measurement: IC50 = 273.4 nM (pChEMBL 6.559999942779541)
Descriptors: MW 491.63, ALogP 6.68, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): O=C1NC(N[C@H]2CCCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JXQZHHAAJMQJKU-RYPVXOHGSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 328.4, ALogP 1.89, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): CO[C@H]1CCCC[C@@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: XTJRKTBELWGSDN-WQVXJKCVSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 356.45, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.83