lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CNC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: RYAXHFZCIJBMAN-APCKHSOHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at DOR (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins in presence of 3-isobutyl-1-methylxanthine followed by forskolin and compound addition by competitive PKA binding assay
Measurement: EC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1110.24
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCCN3CCCC3)ccc1C2=O
InChIKey: QPCGSLWGRJGHNY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H] N-alpha methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells measured after 90 mins
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 400.48, ALogP 3.8, HBA 6, HBD 1, PSA 81.34, QED 0.5
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NCCO)c2nc(N)ncc2c1
InChIKey: WWXNEJSUEHLTNE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 (888 to 1178 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 30 mins in presence of ATP by FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 342.37, ALogP 2.69, HBA 6, HBD 4, PSA 104.29, QED 0.57
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C(F)(F)F
InChIKey: IZPCBCVMTALJQY-IBGZPJMESA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3A (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 402.41, ALogP 5.85, HBA 3, HBD 1, PSA 48.14, QED 0.59
Compound (SMILES): Clc1cccc(-c2c[nH]c3ncnc(N4CCCCC4)c23)c1
InChIKey: QSJSVHCOJILSCM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Displacement of K5 tracer from full length C-terminal NanoLuc fused human LRRK2 expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 312.8, ALogP 4.27, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): O=S(=O)(NCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccc(F)cc1
InChIKey: YDYJBUHNTGURQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) incubated for 1 hr by qPCR analysis
Measurement: IC50 = 10370 nM (pChEMBL 4.980000019073486)
Descriptors: MW 510.58, ALogP 3.75, HBA 9, HBD 3, PSA 121.51, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Nc3cccc(CN4CCOCC4)c3)ncc2Br)cc1
InChIKey: RDROKTFULACVDQ-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Displacement of tracer K9 from NLuc fused MARK3 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.45, ALogP 3.07, HBA 8, HBD 3, PSA 122.47, QED 0.4
Compound (SMILES): c1ccc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: FFLJVBPCONQSQW-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (HEK293T cells)) EUB0001464a ACVRL1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): Cc1nc(NCc2ccsc2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: KRWCFCQJKXIENS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) by TR FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.42, ALogP 3.58, HBA 6, HBD 3, PSA 92.51, QED 0.53
Compound (SMILES): CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: OWUPLLATCGWWNP-MWOZDUBJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in mouse HN9.10 cells by radioligand binding assay
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 739.7, ALogP 3.35, HBA 7, HBD 5, PSA 174.17, QED 0.17
Compound (SMILES): COc1nc(C)nc2[nH]cc(-c3ccncc3)c12
InChIKey: MSJVVYBVCYREFU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) by ADP hunter plus assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 240.27, ALogP 2.34, HBA 4, HBD 1, PSA 63.69, QED 0.75
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3ccccc3[nH]2)cc1
InChIKey: XGCLYPPRQZTIBB-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Boc-Lys(triflouroacetyI)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 350.42, ALogP 2.74, HBA 3, HBD 4, PSA 86.02, QED 0.39
Compound (SMILES): O=C(CCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4F)c3n2)cn1)NO
InChIKey: SIIPSHJEGRKPEI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 437.48, ALogP 3.62, HBA 8, HBD 3, PSA 109.89, QED 0.2
Compound (SMILES): Fc1ccc([C@]2(CCNCc3cccc(Cl)c3)CCO[C@]3(CCOC3)C2)nc1
InChIKey: VDEAHPKUJXNLGH-FGZHOGPDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition for Cytochrome P450 Isoenzymes: To test the inhibitory effects of the compounds of the present disclosure on different isoforms of human cytochrome P450 isoenzymes
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.91, ALogP 4.26, HBA 4, HBD 1, PSA 43.38, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N4C[C@@H](O)C[C@H]4C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIKey: KFCMKFQXUXVKHR-ZSALEZMSSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulator activity at human Nav1.5 expressed in Xenopus laevis oocytes assessed as elicitation in sodium current measured after 1 to 4 days by two-electrode voltage clamp assay
Measurement: EC50 = 149.2 nM (pChEMBL 6.829999923706055)
Descriptors: MW 3261.75
Compound (SMILES): NC(=O)[C@@H]1C[C@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1
InChIKey: LQAIMOYHJBOUSX-WMZOPIPTSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human CYP2C8 preincubated for 10 min followed by addition of NADPH and measured after 45 min by LC-MS/MS analysis
Measurement: IC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 346.38, ALogP 2.8, HBA 3, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(S)O[C@H]3C[C@H](Oc4ccncn4)C[C@@H]3COP(=O)(S)O[C@@H]1[C@@H]2O
InChIKey: LIASTFOSARABBU-KWODUMNSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: TR-FRET Assay: 40 nL of test compounds in DMSO were added to wells in a white, 384 well microtitre plate (Greiner 784075). 2 uL STING assay buffer (PBS and 0.01% BSA) containing fluorescein labeled ligand (c[G(2′,5′)p-2′-Fluo-AHC-A(3′,5′)p]Biolog C 195, 100 nM final) and Tb labeled Streptavidin (Streptavidin-Tb cryptateCisBio 610SATLB) were added. Then 2 uL STING assay buffer containing STING protein (100 nM final) was added and the mixture was incubated at rt for 60 minutes. The plates were then read on a BMG PheraStar Plus reader (LanthaScreen module).For the assay method described above, test compound percent inhibition, at various concentrations, was calculated relative to untreated and DMSO only treated samples. Compound concentration versus percent inhibition curves were fitted to generate IC50 values. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 634.53, ALogP 1.92, HBA 15, HBD 4, PSA 199.1, QED 0.24
Compound (SMILES): CCCCSc1ncc(C(=O)O)c(=O)[nH]1
InChIKey: PMFBNJFKLMOVAV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human N-terminal His6-tagged KDM4D (M1 to G373 residues) expressed in Escherichia coli using H3K9(Me3) as substrate preincubated for 15 mins followed by substrate addition and measured after 8 mins by Alphascreen assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 228.27, ALogP 1.36, HBA 4, HBD 2, PSA 83.05, QED 0.45
Compound (SMILES): c1cnc2c(c1)CN[C@@H](CN(CCCCNC1COC1)[C@H]1CCCc3cccnc31)C2
InChIKey: HCFZOYBEELAHRR-QPPBQGQZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin)
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 421.59, ALogP 2.64, HBA 6, HBD 2, PSA 62.31, QED 0.61
Compound (SMILES): O=C(C1CCc2ccccc2CC1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21
InChIKey: ZGJIUUQQZUDAKL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 454.57, ALogP 4.7, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): CC(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: LOJOAZJDEFCKLF-ZJZGAYNASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of recombinant C-terminal 10His-tagged human coagulation factor 10a (Leu24 to Lys488 residues) expressed in baculovirus infected Sf9 insect cells using Bz-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition by chromogenic assay
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 685.85, ALogP 0.83, HBA 9, HBD 8, PSA 237.36, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)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)C(=O)N2
InChIKey: KSMXNEYOFKPWFI-XNYOGECLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1854.21
Compound (SMILES): Cc1nn(C)cc1Nc1nc(N)c2c(C#N)c(N3CCC[C@H]3C)n(C)c2n1
InChIKey: HZCHVYOFMPDLIU-SNVBAGLBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2-pSer935 in LRRK2 G2019S mutant expressing human HEK293 cells and measured after 48 hrs by ICW assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 365.45, ALogP 2.2, HBA 9, HBD 2, PSA 113.61, QED 0.73
Compound (SMILES): CC(C)Oc1ccc2c(=O)[nH]c3sccc3c2c1
InChIKey: RRNITWOICYYQGQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (873 to 1161 residues) (unknown origin) expressed in Escherichia coli by fluorescence based assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 259.33, ALogP 3.53, HBA 3, HBD 1, PSA 42.09, QED 0.76
Compound (SMILES): Cl.O=C(Cc1ccco1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: YDQXNBRFGWNDKZ-BKTSAOQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Antagonist activity at mouse kappa opioid receptor expressed in CHO cell membranes assessed as reduction in U50,488H induced [35S]GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counting method
Measurement: EC50 = 85.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 450.54, ALogP 2.28, HBA 6, HBD 3, PSA 95.17, QED 0.65
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCCCCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)c2ccccc2C1(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IJNOPYCGURZNHU-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at NlucN/mini-Gi protein-fused human H2R stably expressed in HEK293T cells assessed as induction of mini-Gi protein recruitment using furimazine as substrate measured for 45 mins by luminescence assay
Measurement: EC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 970.36, ALogP 8.7, HBA 9, HBD 5, PSA 210.97, QED 0.01
Compound (SMILES): COc1ccccc1-c1cc(C2CCN(C)C2)ccc1Cl
InChIKey: MQLWANLDQKRYQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Agonist activity at 5-HT7R (unknown origin) transfected in HEK293 cells expressing tTA-dependent luciferase reporter and beta arrestin 2-TEV fusion gene assessed as beta arrestin recruitment incubated for 22 hrs by Tango assay
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 301.82, ALogP 4.43, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): O=C(O)c1c(O)c(Cl)cc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: SWKCGRQWBFXVOO-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type human His-tagged STING cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time resolved FRET-based assay
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 386.75, ALogP 2.46, HBA 7, HBD 3, PSA 129.96, QED 0.49
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(C(=O)NCCOCCOCCOCCNC(=O)C4CCN(Cc5ccc(OCCCN6CCCCC6)cc5)CC4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIKey: HCGJLZJKRXHJPL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4R receptor expressed in HEK293 cells by radioligand competition binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 947.19, ALogP 4.73, HBA 12, HBD 2, PSA 161.12, QED 0.05
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C2CC2)n1
InChIKey: VMVFABHXOIBCAE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 404.47, ALogP 2.55, HBA 7, HBD 1, PSA 94.82, QED 0.68
Compound (SMILES): [2H]C([2H])([2H])C1(C([2H])([2H])[2H])Cn2nc(-c3ccc(F)cn3)c(-c3ccnc4[nH]ncc34)c2CO1
InChIKey: WZMIWVZGYMKUDV-WFGJKAKNSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Fms(h) Kinase panel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.38, ALogP 3.33, HBA 6, HBD 1, PSA 81.51, QED 0.59
Compound (SMILES): O=C1N=C(Nc2c(Cl)cccc2Cl)S/C1=C\c1ccc2nccnc2c1
InChIKey: RJPNRXFBYZVRIB-DHDCSXOGSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of recombinant human CLK4 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 401.28, ALogP 5.02, HBA 5, HBD 1, PSA 67.24, QED 0.61
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(C(F)F)cc13
InChIKey: ISRLNSUYNQXWKJ-HFTRVMKXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in human HEK293 cells assessed as inhibition of substrate transport measured after 1 hr by flourescence based plate reader assay
Measurement: IC50 = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 291.38, ALogP 4.31, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OCC3CCN(C)CC3)c3ccccc3)s2)cc1OC
InChIKey: XYFHAWFMUWLTNQ-PTYUOYDSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Antagonist activity at muscarinic M3 receptor in rat trachea assessed as inhibition of carbachol-induced contraction
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 728.69, ALogP 6.56, HBA 10, HBD 1, PSA 113.27, QED 0.09
Compound (SMILES): Nc1c(C(=O)C2CCNCC2)cnn1-c1ccc(OC(F)(F)F)cc1
InChIKey: OOUGXIZAHWLQEM-UHFFFAOYSA-N
Target: Serine protease inhibitor A3N (SINGLE PROTEIN), Mus musculus
UniProt: Q91WP6
Assay: Inhibition of SerpinA3n in mouse ScN2a cells infected with RML prion assessed as reduction of PrPSc accumulation measured after 3 days by densitometric analysis
Measurement: EC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.33, ALogP 2.54, HBA 6, HBD 2, PSA 82.17, QED 0.82
Compound (SMILES): CC12CC3CC(NC(=O)N[C@H]4CC[C@H](Oc5ccc(C(=O)O)cc5)CC4)(CC(C1)c1ccccc13)C2
InChIKey: GHQKXHKEINKVMR-XHGGZPDSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 preincubated for 5 mins in presence of NADP+ by fluorescent assay relative to control
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 488.63, ALogP 5.98, HBA 3, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): Cc1nc(OCc2ccccc2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: MLAPBLMPGXKRBF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) by TR FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 331.38, ALogP 3.49, HBA 5, HBD 2, PSA 89.71, QED 0.6
Compound (SMILES): Cn1c(=O)cc(NC(C)(C)c2ncc(C3CC3)cn2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
InChIKey: NSEPTCJLWMVQFB-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: HTRF Assay: Each 15 μL HTRF reaction in a 384-well black Proxiplate (Perkin Elmer) contained either 1 nM (data in table 1b) or 10 nM (data in table 1a) Trx-6xHis-BCL6 (in house-produced, human BCL6 BTB domain covering amino-acid sequence 5-129), 300 nM BCOR-AF633 peptide (RSEIISTAPSSWWPGP-Cys-AlexaFluor 633-amide, Cambridge Research Biochemical) and 0.5 (data in table 1b) or 1 nM (data in table 1a) anti-6xHis-Terbium cryptate (CisBio Bioassays, France), in assay buffer (25 mM Hepes pH8, 100 mM NaCl, 0.05% Tween20, 0.5 mM TCEP, 0.05% bovine serum albumin). Test compounds in DMSO or DMSO alone were added to the wells using an ECHO550 acoustic dispenser (Labcyte Inc) to give the appropriate test concentration in 0.7% v/v DMSO final. After 2 hours incubation at room temperature the plate was read on an Envision plate reader (Perkin Elmer) with 337 nm laser excitation, a first emission filter APC 665 nm and a second emission filter Europium 615 nm. The % inhibition at each concentration was calculated by normalising FRET ratio to the appropriate high (DMSO with all reagents) and low (DMSO without BCL6) controls. The compound IC50S were determined using GraphPad Prism 6.0 or Dotmatics (Bishops Storford, UK) software by fitting the normalised data to a sigmoidal four-parameter logistic fit equation.
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 485.98, ALogP 5.22, HBA 8, HBD 2, PSA 108.52, QED 0.36
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O
InChIKey: QLVGSBXIQFERFK-NBBYSTNSSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Binding affinity to CMKLR1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1063.18
Compound (SMILES): Cc1nc(NCc2cccs2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: KJCRALOGJOLXCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by ADP hunter plus assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 336.42, ALogP 3.58, HBA 6, HBD 3, PSA 92.51, QED 0.53
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)n1
InChIKey: NVPFAXHXXODQRO-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 379.25, ALogP 2.75, HBA 4, HBD 2, PSA 74.15, QED 0.72
Compound (SMILES): c1cnc2c(c1)CN[C@@H](CN(CCCCN1CCOCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: STAHMXIYSLAGBJ-NOZRDPDXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of dopamine D2 receptor (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.62, ALogP 2.98, HBA 6, HBD 1, PSA 53.52, QED 0.64
Compound (SMILES): O=C(O)c1ccc2oc(CNC(=O)c3cnn4cccnc34)cc2c1
InChIKey: HMDSISJUQIPTNZ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Binding affinity to wild type mouse His-tagged STING cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time resolved FRET-based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.31, ALogP 2.1, HBA 6, HBD 2, PSA 109.73, QED 0.59
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@](=O)(S)O[C@H]2[C@H]1F
InChIKey: IAOSONHXVQMOMS-HUYGOBHQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in human THP1-Dual cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 7 hrs by luciferase reporter gene assay
Measurement: EC50 = 7790 nM (pChEMBL 5.110000133514404)
Descriptors: MW 694.54, ALogP 2.19, HBA 18, HBD 4, PSA 228.76, QED 0.17
Compound (SMILES): CCCN(CCC)Cc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: FLEOKEKDZHOOHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2AR (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.89, ALogP 5.64, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): COc1ccccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCCO)cc3F)c3ccccc23)ncc1OC
InChIKey: PYAFWWXPXHSNDM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 547.56, ALogP 5.34, HBA 9, HBD 2, PSA 103.55, QED 0.21
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1
InChIKey: GAESUMXHPCHJKQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells at -80 mV holding potential by automated patch clamp method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 587.81, ALogP 7.06, HBA 5, HBD 1, PSA 66.37, QED 0.14
Compound (SMILES): N#Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-c2ncc3c(N)n[nH]c3n2)cc1
InChIKey: VYIKAHZTFTUSJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC6
Assay: Inhibition of mouse SGK1 in presence 500 uM presence of ATP
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 425.86, ALogP 2.93, HBA 7, HBD 3, PSA 150.44, QED 0.45
Compound (SMILES): O=C(O)c1c(F)ccc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: UXJLSAVVQKZRIH-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Binding affinity to wild type mouse His-tagged STING cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time resolved FRET-based assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 354.3, ALogP 2.24, HBA 6, HBD 2, PSA 109.73, QED 0.58
Compound (SMILES): CCOC(=O)/C=C1\[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCCCNC(=O)c1cc2ccccc2[nH]1
InChIKey: PUTDAMBATXHKHN-RBQJHTGYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 opioid receptor expressed in HEK293T cells assessed as GalphaoA activation preincubated with compound in D-PBS for 3 hrs followed by coelenterazine addition for 5 mins once again compound addition for 10 mins by BRET assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 515.65, ALogP 5.07, HBA 5, HBD 3, PSA 94.66, QED 0.21
Compound (SMILES): CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@]2(CC[C@](C)(C(N)=O)C2)CN3)c1F
InChIKey: GZQHHAHIJAPECC-VXKWHMMOSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin)
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 445.93, ALogP 3.16, HBA 5, HBD 3, PSA 114.34, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N4C[C@@H](O)C[C@H]4C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIKey: ZXTMDWZARZFLQP-QKQNDHNRSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q9WTU3
Assay: Modulator activity at mouse Nav1.6 expressed in Xenopus laevis oocytes assessed as elicitation in sodium current measured after 1 to 4 days by two-electrode voltage clamp assay
Measurement: EC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 3375.86
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCCN3CCCCC3)ccc1C2=O
InChIKey: FDGXVDUYFWJNRM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 414.51, ALogP 4.19, HBA 6, HBD 1, PSA 81.34, QED 0.48
Compound (SMILES): O=C(O)c1cc(Cl)cc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: ITYJDGPPMPQLSS-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type human His-tagged STING cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time resolved FRET-based assay
Measurement: EC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 370.75, ALogP 2.76, HBA 6, HBD 2, PSA 109.73, QED 0.57
Compound (SMILES): COc1cc(CNc2ccc3c(c2)ncn3-c2ccccc2)ccc1OCCO
InChIKey: FNNZOQPZURDRII-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 389.46, ALogP 4.02, HBA 6, HBD 2, PSA 68.54, QED 0.48
Compound (SMILES): Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2[C@H]2CCN(CCN(C)C)C2)n1
InChIKey: DVEBRKLPVWPNPS-SANMLTNESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 D1 (unknown origin) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 578.68, ALogP 7.06, HBA 7, HBD 0, PSA 59.31, QED 0.21
Compound (SMILES): NCc1n[nH]c(=O)c2ccccc12
InChIKey: BCORFYODLSYUNB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Binding affinity to SAM-bound human PRMT5 assessed as dissociation constant by SPR assay
Measurement: Kd <= 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 175.19, ALogP 0.38, HBA 3, HBD 2, PSA 71.77, QED 0.66
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4cccnc4C)n(Cc4ccco4)c(=O)c23)C1
InChIKey: PQYXGDZAWKQEEM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2-BD1 (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 509.61, ALogP 3.44, HBA 9, HBD 1, PSA 110.33, QED 0.31
Compound (SMILES): CN(CCCC(F)F)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1
InChIKey: HUXCCRUQLRWJNF-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin assessed as dissociation rate constant by surface plasmon resonance assay
Measurement: Kd = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 417.45, ALogP 4.34, HBA 5, HBD 1, PSA 62.91, QED 0.5
Compound (SMILES): O=C(NCc1cc2cc(Cl)cc(-c3nn[nH]n3)c2o1)c1cnn2cccnc12
InChIKey: SMBDYXWMASWWCH-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual KO-STING cells assessed as NF-kappaB reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.78, ALogP 2.24, HBA 8, HBD 2, PSA 126.89, QED 0.48
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CNC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: RYAXHFZCIJBMAN-APCKHSOHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at DOR (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins in presence of 3-isobutyl-1-methylxanthine followed by forskolin and compound addition by competitive PKA binding assay
Measurement: EC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1110.24
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NCCO)c2nc(N)ncc2c1
InChIKey: WWXNEJSUEHLTNE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human GST/6His-tagged VEGFR2 using Biotin-aminohexyl-EEEEYFELVAKKKK-NH2 as substrate incubated for 90 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.37, ALogP 2.69, HBA 6, HBD 4, PSA 104.29, QED 0.57
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C(F)(F)F
InChIKey: IZPCBCVMTALJQY-IBGZPJMESA-N
Target: cGMP-dependent protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13237
Assay: Inhibition of PKG2 (unknown origin)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 402.41, ALogP 5.85, HBA 3, HBD 1, PSA 48.14, QED 0.59
Compound (SMILES): O=S(=O)(NCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccc(F)cc1
InChIKey: YDYJBUHNTGURQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of ERN1 (unknown origin) incubated for 1 hr by qPCR analysis
Measurement: IC50 = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 510.58, ALogP 3.75, HBA 9, HBD 3, PSA 121.51, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Nc3cccc(CN4CCOCC4)c3)ncc2Br)cc1
InChIKey: RDROKTFULACVDQ-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Displacement of tracer K5 from NLuc fused MARK4 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.45, ALogP 3.07, HBA 8, HBD 3, PSA 122.47, QED 0.4
Compound (SMILES): c1ccc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: FFLJVBPCONQSQW-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (HEK293T cells)) EUB0001464a ACVR1
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): Cc1nc(NCc2ccsc2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: KRWCFCQJKXIENS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by ADP hunter plus assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 336.42, ALogP 3.58, HBA 6, HBD 3, PSA 92.51, QED 0.53
Compound (SMILES): CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: OWUPLLATCGWWNP-MWOZDUBJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in mouse HN9.10 cells assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 739.7, ALogP 3.35, HBA 7, HBD 5, PSA 174.17, QED 0.17
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3ccccc3[nH]2)cc1
InChIKey: XGCLYPPRQZTIBB-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5 using Boc-Lys(triflouroacetyI)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 350.42, ALogP 2.74, HBA 3, HBD 4, PSA 86.02, QED 0.39
Compound (SMILES): O=C(CCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4F)c3n2)cn1)NO
InChIKey: SIIPSHJEGRKPEI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) incubated for 40 min in presence of ATP by microplate reader analysis
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 437.48, ALogP 3.62, HBA 8, HBD 3, PSA 109.89, QED 0.2
Compound (SMILES): Fc1ccc([C@]2(CCNCc3cccc(Cl)c3)CCO[C@]3(CCOC3)C2)nc1
InChIKey: VDEAHPKUJXNLGH-FGZHOGPDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition for Cytochrome P450 Isoenzymes: To test the inhibitory effects of the compounds of the present disclosure on different isoforms of human cytochrome P450 isoenzymes
Measurement: IC50 = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 404.91, ALogP 4.26, HBA 4, HBD 1, PSA 43.38, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N4C[C@@H](O)C[C@H]4C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIKey: KFCMKFQXUXVKHR-ZSALEZMSSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q9WTU3
Assay: Modulator activity at mouse Nav1.6 expressed in Xenopus laevis oocytes assessed as elicitation in sodium current measured after 1 to 4 days by two-electrode voltage clamp assay
Measurement: EC50 = 1361.8 nM (pChEMBL 5.869999885559082)
Descriptors: MW 3261.75
Compound (SMILES): NC(=O)[C@@H]1C[C@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1
InChIKey: LQAIMOYHJBOUSX-WMZOPIPTSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 preincubated for 10 min followed by addition of NADPH and measured after 10 min by LC-MS/MS analysis
Measurement: IC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 346.38, ALogP 2.8, HBA 3, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(S)O[C@H]3C[C@H](Oc4ccncn4)C[C@@H]3COP(=O)(S)O[C@@H]1[C@@H]2O
InChIKey: LIASTFOSARABBU-KWODUMNSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: TR-FRET Assay: 40 nL of test compounds in DMSO were added to wells in a white, 384 well microtitre plate (Greiner 784075). 2 uL STING assay buffer (PBS and 0.01% BSA) containing fluorescein labeled ligand (c[G(2′,5′)p-2′-Fluo-AHC-A(3′,5′)p]Biolog C 195, 100 nM final) and Tb labeled Streptavidin (Streptavidin-Tb cryptateCisBio 610SATLB) were added. Then 2 uL STING assay buffer containing STING protein (100 nM final) was added and the mixture was incubated at rt for 60 minutes. The plates were then read on a BMG PheraStar Plus reader (LanthaScreen module).For the assay method described above, test compound percent inhibition, at various concentrations, was calculated relative to untreated and DMSO only treated samples. Compound concentration versus percent inhibition curves were fitted to generate IC50 values. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 634.53, ALogP 1.92, HBA 15, HBD 4, PSA 199.1, QED 0.24
Compound (SMILES): CCCCSc1ncc(C(=O)O)c(=O)[nH]1
InChIKey: PMFBNJFKLMOVAV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of human N-terminal His6-tagged KDM5B (L882 to S1761 residues) expressed in insect cells using H3K4(Me3) as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 228.27, ALogP 1.36, HBA 4, HBD 2, PSA 83.05, QED 0.45
Compound (SMILES): c1cnc2c(c1)CN[C@@H](CN(CCCCNC1COC1)[C@H]1CCCc3cccnc31)C2
InChIKey: HCFZOYBEELAHRR-QPPBQGQZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of dopamine D2 receptor (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.59, ALogP 2.64, HBA 6, HBD 2, PSA 62.31, QED 0.61
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)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)C(=O)N2
InChIKey: KSMXNEYOFKPWFI-XNYOGECLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 1854.21
Compound (SMILES): Cc1nn(C)cc1Nc1nc(N)c2c(C#N)c(N3CCC[C@H]3C)n(C)c2n1
InChIKey: HZCHVYOFMPDLIU-SNVBAGLBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2-pSer935 in LRRK2 WT expressing human HEK293 cells and measured after 48 hrs by ICW assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 365.45, ALogP 2.2, HBA 9, HBD 2, PSA 113.61, QED 0.73
Compound (SMILES): CC(C)Oc1ccc2c(=O)[nH]c3sccc3c2c1
InChIKey: RRNITWOICYYQGQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (1 to 583 residues) (unknown origin) expressed in Escherichia coli using NAD+ as substrate by fluorescence based assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 259.33, ALogP 3.53, HBA 3, HBD 1, PSA 42.09, QED 0.76
Compound (SMILES): Cl.O=C(Cc1ccco1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: YDQXNBRFGWNDKZ-BKTSAOQWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity against human delta opioid receptor expressed in CHO cell membrane assessed as reduction in SNC80 induced [35S]GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counting method
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 450.54, ALogP 2.28, HBA 6, HBD 3, PSA 95.17, QED 0.65
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCCCCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)c2ccccc2C1(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IJNOPYCGURZNHU-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2 receptor expressed in HEK293T-ARRB1 cells assessed as stimulation of beta-arrestin 1 recruitment
Measurement: EC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 970.36, ALogP 8.7, HBA 9, HBD 5, PSA 210.97, QED 0.01
Compound (SMILES): COc1ccccc1-c1cc(C2CCN(C)C2)ccc1Cl
InChIKey: MQLWANLDQKRYQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Agonist activity at 5-HT7R (unknown origin) transfected in HEK293 cells expressing tTA-dependent luciferase reporter and beta arrestin 2-TEV fusion gene assessed as beta arrestin recruitment incubated for 22 hrs by Tango assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 301.82, ALogP 4.43, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): O=C(O)c1c(O)c(Cl)cc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: SWKCGRQWBFXVOO-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING G230A/R293Q double mutant cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time-resolved FRET-based assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 386.75, ALogP 2.46, HBA 7, HBD 3, PSA 129.96, QED 0.49
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C2CC2)n1
InChIKey: VMVFABHXOIBCAE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.47, ALogP 2.55, HBA 7, HBD 1, PSA 94.82, QED 0.68
Compound (SMILES): [2H]C([2H])([2H])C1(C([2H])([2H])[2H])Cn2nc(-c3ccc(F)cn3)c(-c3ccnc4[nH]ncc34)c2CO1
InChIKey: WZMIWVZGYMKUDV-WFGJKAKNSA-N
Target: Serine/threonine-protein kinase 38-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2H1
Assay: NDR2(h) Kinase panel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.38, ALogP 3.33, HBA 6, HBD 1, PSA 81.51, QED 0.59
Compound (SMILES): O=C1N=C(Nc2c(Cl)cccc2Cl)S/C1=C\c1ccc2nccnc2c1
InChIKey: RJPNRXFBYZVRIB-DHDCSXOGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 401.28, ALogP 5.02, HBA 5, HBD 1, PSA 67.24, QED 0.61
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OCC3CCN(C)CC3)c3ccccc3)s2)cc1OC
InChIKey: XYFHAWFMUWLTNQ-PTYUOYDSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: M3 Binding Assay: Human M3 receptor membranes (15 μg/well) from Perkin Elmer are incubated with 0.52 nM Scopolamine Methyl Chloride, [N-methyl-3H] with or without test compounds, or a saturating concentration of Atropine (5 μM) for the determination of non-specific binding. The assay is carried out in 96-well polypropylene plates in a volume of 250 μl. The assay buffer used is 50 mM Tris-HCl, 154 mM NaCl (pH 7.4). The final assay concentration of DMSO is 0.5% (v/v). The plates are sealed and incubated for 2 h at room temperature on an orbital shaker (slow speed). Membranes are harvested onto 96-well unifilter GF/C filter plates pre-treated with 0.5% polyethyleneimine (v/v), using a filter manifold, washed four times with 200 μl of assay buffer. The plates are dried before addition of 50 μl of microscint-0, sealed then read in a Trilux Microbeta scintillation counter. IC50 values are determined from competition curves using a non-linear curve fitting program. Ki values are calculated from IC50 values by the Cheng and Prusoff equation.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 728.69, ALogP 6.56, HBA 10, HBD 1, PSA 113.27, QED 0.09
Compound (SMILES): Nc1c(C(=O)C2CCNCC2)cnn1-c1ccc(OC(F)(F)F)cc1
InChIKey: OOUGXIZAHWLQEM-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Mus musculus
UniProt: P04925
Assay: Synergistic anti-prion activity of mouse ScN2a cells infected with RML prion assessed as reduction of RML accumulation by isobologram analysis
Measurement: IC50 = 949.9 nM (pChEMBL 6.019999980926514)
Descriptors: MW 354.33, ALogP 2.54, HBA 6, HBD 2, PSA 82.17, QED 0.82
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O
InChIKey: QLVGSBXIQFERFK-NBBYSTNSSA-N
Target: Chemerin-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P46091
Assay: Binding affinity to GPR1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1063.18
Compound (SMILES): Cc1nc(NCc2cccs2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: KJCRALOGJOLXCU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.42, ALogP 3.58, HBA 6, HBD 3, PSA 92.51, QED 0.53
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)n1
InChIKey: NVPFAXHXXODQRO-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of cGAS in mouse RAW-Lucia ISG cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 379.25, ALogP 2.75, HBA 4, HBD 2, PSA 74.15, QED 0.72
Compound (SMILES): c1cnc2c(c1)CN[C@@H](CN(CCCCN1CCOCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: STAHMXIYSLAGBJ-NOZRDPDXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of M2 mAChR receptor (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.62, ALogP 2.98, HBA 6, HBD 1, PSA 53.52, QED 0.64