lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOc1cccc(CNC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIKey: LFGRESLGCGHUEH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of GST-fused human recombinant ROCK2 (11 to 552 residues) expressed in Spodoptera frugiperda insect cells using STK S2 peptide substrate and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 346.43, ALogP 4.47, HBA 3, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): NC(=O)c1nc(-c2c(F)cccc2Cl)oc1Nc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: HEDPDFHTQKEORT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human Jurkat cells assessed as reduction in IFN-alpha stimulated JAK2 phosphorylation by caspase3/7 reagent-based Western blot analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 444.85, ALogP 3.45, HBA 6, HBD 2, PSA 110.69, QED 0.62
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCOCC3)cc2)n1
InChIKey: NYOYRWHDZQWRFQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 using poly(rA)/oligo(dT)16 as template/primer measured after 40 mins by pico-green based spectrofluorometric analysis
Measurement: IC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 415.5, ALogP 4.33, HBA 7, HBD 1, PSA 83.3, QED 0.64
Compound (SMILES): O=C(NCc1ncccc1Cl)c1cnn(CCNCCc2nc3ccccc3[nH]2)c1
InChIKey: UNTFICNNARKOSE-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 423.91, ALogP 2.57, HBA 6, HBD 3, PSA 100.52, QED 0.36
Compound (SMILES): Cc1nn(-c2ccc(CN)cc2)c(C)c1-c1ccc(CN)cc1
InChIKey: BITNQIMWDMBCOO-UHFFFAOYSA-N
Target: Acid-sensing ion channel 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q925H0
Assay: Inhibition of pH 5.5-stimulated mouse ASIC2a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 306.41, ALogP 3.07, HBA 4, HBD 2, PSA 69.86, QED 0.78
Compound (SMILES): O=C(O)c1cc(Br)cc(NCc2ccc(OCc3ccc(F)cc3)cc2)c1
InChIKey: YXHFIUGXWNQROS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in nonhuman mammalian cells assessed as increase in receptor transcriptional activity incubated for 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.27, ALogP 5.48, HBA 3, HBD 2, PSA 58.56, QED 0.52
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1
InChIKey: HAZPAMUWUHDPDA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: D2 DAR Beta-Arrestin Recruitment Assay: For a secondary-screen and selectivity assays, DAR PathHunter® βarrestin GPCR cell lines from DiscoverX (Fremont, Calif.) were used. In the D2 Receptor PathHunter® β-arrestin GPCR cell line, the D2 DAR is overexpressed and fused with a small 42-amino acid fragment of β-galactosidase called ProLink on a CHO cellular background expressing a fusion protein of β-arrestin and a larger N-terminal deletion mutant of β-galactosidase (enzyme acceptor). When DAR is activated by dopamine, it stimulates binding of β-arrestin to the ProLink-tagged DAR and the two complementary parts of β-galactosidase form a functional enzyme. When substrate (PathHunter Detection reagent) is added, β-galactosidase hydrolyzes it and generates a chemiluminescent signal.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.46, ALogP 3.01, HBA 4, HBD 1, PSA 57.8, QED 0.72
Compound (SMILES): CCc1sc2ncnc(O[C@H](C)C(=O)O)c2c1-c1ccccc1C
InChIKey: MKMVRGIGRXKUGV-LLVKDONJSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 342.42, ALogP 4.08, HBA 5, HBD 1, PSA 72.31, QED 0.76
Compound (SMILES): CCCCN(c1nc2cc(NC(C)=O)ccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: JEZROQYOPGEECH-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 expressed in human CAL1 cells assessed as reduction in SDF1alpha-induced intracellular calcium ion concentration preincubated for 45 mins followed by SDF1alpha addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.59, ALogP 6, HBA 7, HBD 2, PSA 112.83, QED 0.26
Compound (SMILES): C=CC(=O)N1CCN(c2nnc(-c3ccccc3C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIKey: FUNOSYPGHLIPJK-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimulation
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 502.98, ALogP 5.6, HBA 5, HBD 1, PSA 69.56, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3ccccc3)n2)c(OC)cc1N(C)C
InChIKey: LCNMSBACQVVJRJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human N-terminal GST-tagged EGFR (695 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 125.1 nM (pChEMBL 6.900000095367432)
Descriptors: MW 432.48, ALogP 3.67, HBA 7, HBD 3, PSA 108.48, QED 0.47
Compound (SMILES): Cc1cnc(NC(=O)C2CC2)nc1-c1c[nH]c2c(NC(=O)CN3CCOCC3)cccc12
InChIKey: ALXCGHGMHUVLDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-labeled GEEPLYWSFPAKKK-NH2 peptide as substrate after 10 mins in presence of 5 mM ATP by caliper mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.5, ALogP 2.55, HBA 6, HBD 3, PSA 112.24, QED 0.55
Compound (SMILES): Cn1c(=O)n(C2CCOCC2)c2nc(-c3cnc4ccc(C#N)cn34)ncc21
InChIKey: NGIAQVIDFYSWAE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 375.39, ALogP 1.67, HBA 9, HBD 0, PSA 103.03, QED 0.53
Compound (SMILES): COc1cc(CCNc2nc(C#Cc3ccc(Cl)s3)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)ccc1O
InChIKey: YLLYWESWXSAFKQ-ZIEHKDSXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from recombinant human A3AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 9.52 nM (pChEMBL 8.020000457763672)
Descriptors: MW 538.03, ALogP 3.22, HBA 10, HBD 4, PSA 125.55, QED 0.28
Compound (SMILES): COc1cc(/C=C/C(=O)OC[C@@H](C)CN(C)CCCCCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: ZFRFYTQLMOGNEY-ZXYASIKESA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells assessed as increase in calcein-AM accumulation incubated for 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 631.76, ALogP 5.67, HBA 11, HBD 0, PSA 111.22, QED 0.1
Compound (SMILES): N=C(N)Nc1cc(C2CCNCC2)cc(C(F)(F)F)c1
InChIKey: SVJLJEMEWHBCNB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Binding affinity to human STEP PTP domain (281 to 563 residues) expressed in Escherichia coli BL21(DE3) by ITC
Measurement: Kd = 800000 nM (pChEMBL 3.0999999046325684)
Descriptors: MW 286.3, ALogP 2.48, HBA 2, HBD 4, PSA 73.93, QED 0.5
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CC2)c2ccc(Cc3cnc4ccccc4c3)cc21.O=C(O)C(F)(F)F
InChIKey: SAXBSCKNEMJORC-GEEUVROYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 548.69, ALogP 5.02, HBA 5, HBD 3, PSA 108.55, QED 0.3
Compound (SMILES): O=C1Nc2ccc(OCc3cccc(Cl)c3)cc2C1=O
InChIKey: NAUXCAYAAKADIK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 15 mins by resorufin dye-based fluorescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 287.7, ALogP 3.05, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): C#CCOc1ccc(Br)cc1/C=N/Cc1ccc(S(N)(=O)=O)cc1
InChIKey: YHDICWOVAPWQEH-UDWIEESQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 189.8 nM (pChEMBL 6.71999979019165)
Descriptors: MW 407.29, ALogP 2.73, HBA 4, HBD 1, PSA 81.75, QED 0.59
Compound (SMILES): Cl.c1ccc(OCc2cc(OCC3CCNCC3)no2)cc1
InChIKey: AKRCXBGZOKAUGG-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from rat brain sigma2 receptor by PDSP assay
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 288.35, ALogP 2.63, HBA 5, HBD 1, PSA 56.52, QED 0.89
Compound (SMILES): Cc1nc2cc(Nc3cc(NC4CCN(c5ccc(C#N)cn5)CC4)c(C(N)=O)cn3)ccc2o1
InChIKey: RKWQODWBHNEEIJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells after 10 mins by Rb efflux assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 468.52, ALogP 3.72, HBA 9, HBD 3, PSA 145.99, QED 0.39
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccc(F)c(F)c1OC
InChIKey: YJELMXAGNJWBFO-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2/JAK2 in IL23-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 403.36, ALogP 3.75, HBA 6, HBD 3, PSA 88.17, QED 0.58
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5ccc(C(F)(F)F)cn5)cc4)c12)CCC3
InChIKey: QMHBRRSGZVUADI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 452.44, ALogP 4.09, HBA 6, HBD 2, PSA 98.72, QED 0.49
Compound (SMILES): CNC1=N[C@@H]2[C@H](F)[C@H](O)[C@@H](CF)O[C@@H]2S1
InChIKey: XFEVUYIVNQYKSO-IECVIRLLSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 238.26, ALogP 0.07, HBA 5, HBD 2, PSA 53.85, QED 0.68
Compound (SMILES): NC(=O)CNC(=O)C1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: BKCCBMUKRJSSII-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 515.53, ALogP 0.8, HBA 10, HBD 2, PSA 144.39, QED 0.47
Compound (SMILES): N#CN1CCC(CC(=O)NCCc2ccccc2)C1
InChIKey: SRASKPJBHKNSRL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 257.34, ALogP 1.54, HBA 3, HBD 1, PSA 56.13, QED 0.81
Compound (SMILES): O=C(Nc1cc(-c2[nH]c(-c3ccco3)nc2-c2ccc(F)cc2)ccn1)C1CC1
InChIKey: WSBSGWDWALJLJA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Competitive inhibition of human recombinant full length GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated with enzyme for 10 mins followed by substrate and 25 uM ATP addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 388.4, ALogP 4.89, HBA 4, HBD 2, PSA 83.81, QED 0.51
Compound (SMILES): CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)C2(CCN(CCC(F)(F)F)C2)S1(=O)=O
InChIKey: SDRRMAFKXWCTGV-ZMFCMNQTSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 preincubated for 30 mins followed by QSY7- EISEVNLDAEFC-Eu-amide substrate addition and measured after 1.5 hrs by HTRF assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 560.55, ALogP 2.81, HBA 7, HBD 2, PSA 120.99, QED 0.54
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nc(N)c(Sc4cccnc4C(F)(F)F)c(=O)n3C)CC2)[C@@H]1N
InChIKey: QZHZIDHAIVAHMD-SMDDNHRTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.52, ALogP 2.26, HBA 9, HBD 2, PSA 112.29, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: YTVPHUOIOAOYGF-NIIWIZIZSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 3890.41
Compound (SMILES): Cc1cc(-n2cc(C(=O)N3CCOCC3)c3ccc(OC(C)c4ccc(F)cn4)nc32)[nH]n1
InChIKey: KZGIESPBRAINHO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TrkA kinase domain (436 to 790 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incubated for 5 mins followed by ATP addition and measured after 60 mins by alpha screen assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 450.47, ALogP 3.2, HBA 7, HBD 1, PSA 98.16, QED 0.5
Compound (SMILES): O=C(c1cccc2ccccc12)n1nc(OCCCN2CCCC2)c2ccccc21
InChIKey: QLAPIDQLHVXISM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine as substrate by Ellman's assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 399.49, ALogP 4.74, HBA 5, HBD 0, PSA 47.36, QED 0.44
Compound (SMILES): CCOP(=O)(OCC)C1(c2ccccc2)N=CC2C(=O)N(c3ccccc3)C(=O)C21
InChIKey: ZSWAWPHPIFZGTL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 0.04169 nM (pChEMBL 10.380000114440918)
Descriptors: MW 426.41, ALogP 4, HBA 6, HBD 0, PSA 85.27, QED 0.49
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)CN(c3cncnc3)C4)cc(C(F)(F)F)c2)cn1
InChIKey: MWMYCVZMLJHCIH-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of GST-tagged recombinant human DDR2 expressed in baculovirus using fluorescein-poly GAT as substrate after 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.45, ALogP 4.76, HBA 6, HBD 1, PSA 75.94, QED 0.47
Compound (SMILES): COC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1ccc(F)c(F)c1
InChIKey: HVIGNZUDBVLTLU-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using ERKtide as substrate preincubated for 20 mins followed by substrate addition in presence of 1 mM ATP after 10 mins by rapidfire mass spectrometry analysis
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 494.51, ALogP 3.07, HBA 9, HBD 1, PSA 102.99, QED 0.42
Compound (SMILES): CN[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: XENVYAWQKKAWML-JAPLIAJXSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 962.08, ALogP -2.27, HBA 13, HBD 14, PSA 389.27, QED 0.02
Compound (SMILES): Cl.Cl.Cl.N=C(NCCCCN1CCN(CCCCCCCOc2ccccc2)CC1)NCc1ccccc1
InChIKey: GEDAFFSBLGCUJQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in guinea pig jejunum assessed as effect on pyrilamine-induced inhibition of electrically evoked contraction treated 20 mins after pyrilamine stimulation
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 479.71, ALogP 4.73, HBA 4, HBD 3, PSA 63.62, QED 0.18
Compound (SMILES): Nc1cc(SCc2ccccc2F)c2nn[nH]c2n1
InChIKey: JMLWUWYLBNAXLU-UHFFFAOYSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of human TPO assessed as reduction in H2O2 catalyzed 3,5-iodo tyrosine formation from 3-iodotyrosine and potassium iodide preincubated for 10 mins followed by tyrosine/potassium bromide/H2O2 addition measured after 15 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.31, ALogP 2.37, HBA 5, HBD 2, PSA 80.48, QED 0.72
Compound (SMILES): COc1cc2c3c(c1)-c1c(cccc1OCCF)C[C@H]3N(C)CC2.Cl
InChIKey: IVSKCQMDWOVGBG-UNTBIKODSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5HT2B receptor (unknown origin) expressed in HEK293 cell membranes
Measurement: Ki = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 327.4, ALogP 3.8, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): COc1cc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc(OC)c1OC
InChIKey: ZVNUQVQHRWHRQA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 393.4, ALogP 2.16, HBA 9, HBD 1, PSA 105.9, QED 0.55
Compound (SMILES): Cn1ccnc1CN1CCC2(CC1)NC(=O)N(c1ccc(-c3ccccc3)cc1)C2=O
InChIKey: GQSZWOLSFLBCNU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of N-terminal His6-tagged truncated PHD2 (181 to 426 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 using H1F1-alpha NODD as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by mass spectrometry
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 415.5, ALogP 3.18, HBA 5, HBD 1, PSA 70.47, QED 0.66
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cc(F)ccc1F
InChIKey: HKDWHBNHNQEUKW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 393.86, ALogP 4.56, HBA 3, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): CCCNNC(=O)c1cccc(CN(CCc2c(C)[nH]c3ccccc23)C(=O)OC(C)(C)C)c1
InChIKey: XWDIWEIGCUIFRS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.61, ALogP 5.1, HBA 4, HBD 3, PSA 86.46, QED 0.3
Compound (SMILES): COc1ccc2[nH]cc(C3CC(=O)N(CCCN4CCC(c5c[nH]c6ccccc56)CC4)C3=O)c2c1
InChIKey: FYTPHDFJHKEPES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 204.1 nM (pChEMBL 6.690000057220459)
Descriptors: MW 484.6, ALogP 4.77, HBA 4, HBD 2, PSA 81.43, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OCc3cccc(C)c3)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: ZLDOMKVARCQCCH-QNGWXLTQSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 5-FAM-tagged Bid-BH3 peptide binding to Mcl1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 843.74, ALogP 7.52, HBA 10, HBD 2, PSA 175.94, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C
InChIKey: HMYJSTGYDHTEDM-QPGRNWMBSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 2505.91
Compound (SMILES): O=c1[nH]cc(Cl)cc1Nc1ncc2[nH]c(=O)n([C@@H]3CCOc4c(F)cccc43)c2n1
InChIKey: HVJIWBVMMZRJNS-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 428.81, ALogP 2.72, HBA 7, HBD 3, PSA 117.69, QED 0.46
Compound (SMILES): Cc1ccc(NC2CCc3nnc(C)n3-c3ccc(-c4ccc(N)nc4)cc32)cc1
InChIKey: ADYNVVWANYTWDZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 396.5, ALogP 4.63, HBA 6, HBD 2, PSA 81.65, QED 0.53
Compound (SMILES): CCCN(CC)C(=O)c1cnn(-c2nc(C)cc(=O)[nH]2)c1C
InChIKey: CBCGYTCNBWECEM-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 303.37, ALogP 1.44, HBA 5, HBD 1, PSA 83.88, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(C[Te]c2ccc3ccccc3c2)cc1
InChIKey: KMTRVILICSAYCY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 424.98
Compound (SMILES): Cc1cc(C(=O)NCCN2CCOCC2)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: YBDMLAIEYOEAIS-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.4, ALogP 0.86, HBA 6, HBD 2, PSA 88.1, QED 0.79
Compound (SMILES): CCOc1ccc(CN2CCCCC2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: YIOASLYSFGWMAA-JIDHJSLPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in CHO cell membranes incubated for 1 hr by liquid scintillation counting assay
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 439.6, ALogP 3.58, HBA 5, HBD 3, PSA 87.82, QED 0.56
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CCc2ncc(CC(C)(C)C)n2CCO)cc1
InChIKey: UJGZCLQFQICXLS-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in CHOK1 cells measured after 1 hrs by IP-One HTRF assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 438.54, ALogP 4.84, HBA 5, HBD 1, PSA 64.35, QED 0.51
Compound (SMILES): COC(=O)[C@@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccccc1
InChIKey: GZJKGWRWCBDNPT-WBVHZDCISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 374.42, ALogP 1.6, HBA 5, HBD 1, PSA 106.77, QED 0.82
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N1C(=O)C=C(OC)[C@@H]1CC(C)C)N(C)C
InChIKey: BFANIUCLYPUKCM-NYMMDBBYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzain expressed in Pichia pastoris using Z-Phe-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 634.86, ALogP 3.83, HBA 8, HBD 2, PSA 134.35, QED 0.17
Compound (SMILES): Cc1ccc(C(=O)c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CC(CF)C3)cc2)c(C)c1
InChIKey: LSSOFYVCQFGQLC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7:WS8 cells incubated for 18 hrs by dual luciferase reporter gene assay relative to control
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 505.61, ALogP 6.53, HBA 6, HBD 1, PSA 59, QED 0.26
Compound (SMILES): N#CN1CC[C@@H](N2Cc3ccc(-c4ccccc4)cc3NS2(=O)=O)C1
InChIKey: ZIJRPVRJPXVSHJ-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 354.44, ALogP 2.38, HBA 4, HBD 1, PSA 76.44, QED 0.84
Compound (SMILES): O=C(c1cnn(-c2nn3c(F)ccc3c(=O)[nH]2)c1C1CC1)N1CCC(C(F)(F)F)CC1
InChIKey: GZXLLKHXSHAELH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 438.39, ALogP 2.64, HBA 6, HBD 1, PSA 88.29, QED 0.64
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)n(C2CCCC2)c(=O)n3C)c(C)c1
InChIKey: QKBGNVCABCTNCY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 353.43, ALogP 3.31, HBA 7, HBD 1, PSA 73.97, QED 0.78
Compound (SMILES): COc1ccc(-c2c(CO)n(Cc3cccc(Br)c3)c3ccc(OC(F)(F)F)cc23)cn1
InChIKey: ZMPNAJKLKMXYNN-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in human platelets assessed as inhibition of alpha2bbeta3 activation level by PAC1 binding assay
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 507.31, ALogP 5.91, HBA 5, HBD 1, PSA 56.51, QED 0.35
Compound (SMILES): CCOP(=O)(OCC)C1N=CC2C(=O)N(C3CCCCC3)C(=O)C21
InChIKey: CIWHQJBTCNPDOW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 0.3236 nM (pChEMBL 9.489999771118164)
Descriptors: MW 356.36, ALogP 2.6, HBA 6, HBD 0, PSA 85.27, QED 0.54
Compound (SMILES): Cc1c(C)c2ccc(OC3CCN(Cc4ccc(C#N)cc4)CC3)cc2oc1=O
InChIKey: NPBMASGVNYNLLH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometric Ellman's method
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 388.47, ALogP 4.32, HBA 5, HBD 0, PSA 66.47, QED 0.62
Compound (SMILES): O=C(C1CCOC1)N1N=CCC1c1ccccc1
InChIKey: MOWFVBLCRGVOHJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necroptosis measured after 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 244.29, ALogP 1.98, HBA 3, HBD 0, PSA 41.9, QED 0.8
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(N)c3)cc2)c1
InChIKey: PJISZTIOUZPTEW-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of C-terminal 4His-tagged CYP2C9 (unknown origin) expressed in Escherichia coli by spectrophotometric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.42, ALogP 3.83, HBA 4, HBD 2, PSA 77.24, QED 0.74
Compound (SMILES): Cc1cccc(-c2cnc3ccn(CC(=O)N(C)C)c3c2)c1
InChIKey: XIIQHMZCKCZFDP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 3.1, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): O=C(O)C[C@H]1CCCN(CC(O)c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1
InChIKey: YBQLZPRLWZZECJ-QRIPLOBPSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in HEK293T cell co-expressing G-alpha15-BLA measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 542.51, ALogP 5.3, HBA 8, HBD 2, PSA 125.72, QED 0.31
Compound (SMILES): COc1cc2cn[nH]c2cc1-c1ccc(F)c2c(N)c(C(N)=O)cnc12
InChIKey: RFCJOYPMBVRHBV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of FAM-labeled peptide binding to full-length human N-terminal GST-tagged BTK C481S mutant (2 to 659 residues) expressed in baculovirus infected Sf21 insect cells preincubated for 10 mins followed by FAM-labeled peptide addition and measured by off-chip mobility shift assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 351.34, ALogP 2.61, HBA 5, HBD 3, PSA 119.91, QED 0.52
Compound (SMILES): NC(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: WSOYYBRZDOKCSB-LBPRGKRZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed in UAS-MR-bla HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 385.35, ALogP 1.44, HBA 5, HBD 2, PSA 110.96, QED 0.83
Compound (SMILES): O=Cc1cccc(OCc2cn(CCCOc3ccc4ccc(=O)oc4c3)nn2)c1
InChIKey: NVNIDGYSZZAEON-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.41, ALogP 3.25, HBA 8, HBD 0, PSA 96.45, QED 0.24
Compound (SMILES): CC(C)COc1ncc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)c(F)cc23)cc1Cl
InChIKey: FVUIYPLOVITXKN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells at -70 mV holding potential by patch clamp electrophysiology method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 453.92, ALogP 3.76, HBA 6, HBD 1, PSA 90.29, QED 0.61
Compound (SMILES): CCCN(CC)NC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F
InChIKey: AYRRLROSQLYUTL-WPDLWGESSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 550.1 nM (pChEMBL 6.260000228881836)
Descriptors: MW 418.59, ALogP 4.58, HBA 3, HBD 3, PSA 60.16, QED 0.24
Compound (SMILES): CCCCOC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: AUMCYBWLZBTQLN-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membranes by scintillation counting method
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 402.53, ALogP 4.6, HBA 5, HBD 2, PSA 75.99, QED 0.41
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1ccc(F)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: QHPSZPHKTXKQOO-VWLOTQADSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 510.02, ALogP 7.29, HBA 3, HBD 1, PSA 32.7, QED 0.36
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.O=P(O)(O)O[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: DHGPQRLBRWSFCA-BEKVYINCSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonist activity at rat IP3R1 expressed in HEK cells assessed as increase in calcium release in cytosol by measuring fluorescence signal by Mag-Fluo4 dye based assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 420.09, ALogP -2.87, HBA 9, HBD 8, PSA 249.97, QED 0.19
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: RUGZUJWEVYDLKD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H] Spiperone from human D3 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 542.51, ALogP 5.44, HBA 5, HBD 2, PSA 60.08, QED 0.26
Compound (SMILES): C[C@@H]1OCC2(CCN(c3cnc4c(-c5cccc(Cl)c5Cl)n[nH]c4n3)CC2)[C@@H]1N
InChIKey: HNONCNSCKGVMAR-BBATYDOGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG ion channel incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 433.34, ALogP 3.66, HBA 6, HBD 2, PSA 92.95, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)NCCCn2cncc2C)cc1OC
InChIKey: UXSPRKSPXIWEHE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitor Assay: For inhibitor testing, the sample composition was the same as described below, except of the putative inhibitory compound added. For a rapid test of QC-inhibition, samples contained 4 mM of the respective inhibitor and a substrate concentration at 1 KM. For detailed investigations of the inhibition and determination of Ki-values, influence of the inhibitor on the auxiliary enzymes was investigated first. In every case, there was no influence on either enzyme detected, thus enabling the reliable determination of the QC inhibition. Fluorometric Assays: All measurements were performed with a BioAssay Reader HTS-7000Plus for microplates (Perkin Elmer) at 30° C. QC activity was evaluated fluorometrically using H-Gln-°NA. The samples consisted of 0.2 mM fluorogenic substrate, 0.25 U pyroglutamyl aminopeptidase (Unizyme, HÃ¸rsholm, Denmark) in 0.2 M Tris/HCl, pH 8.0 containing 20 mM EDTA and an appropriately diluted aliquot of QC in a final volume of 250 ul. Excitation/emission wavelengths were 320/410 nm. The assay reactions were initiated by addition of glutaminyl cyclase. QC activity was determined from a standard curve of °-naphthylamine under assay conditions. One unit is defined as the amount of QC catalyzing the formation of 1 umol pGlu-°NA from H-Gln-°NA per minute under the described conditions.
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 318.38, ALogP 2.42, HBA 5, HBD 2, PSA 77.41, QED 0.77
Compound (SMILES): Cc1c(-c2cncc(F)c2)ccc2c1CCNC2=O
InChIKey: ZFWXPQUBWGSCOX-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR21
Assay: Inhibition of full length human His-SUMO-tagged PARP11 expressed in Escherichia coli BL21 assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 54700 nM (pChEMBL 4.260000228881836)
Descriptors: MW 256.28, ALogP 2.48, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: HHGDUTJHZKFJND-ODXRWUIZSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPY Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ assessed as induction of calcium mobilization by aequorin luminescence assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1706.04
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(SC2CCCCC2)cc1Cl
InChIKey: JUVRPCRQYSAHSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.96, ALogP 2.52, HBA 5, HBD 3, PSA 109.49, QED 0.6
Compound (SMILES): N#CN1CCC(NC(=O)C2CC(=O)N(c3ccccc3)C2)C1
InChIKey: VQFBAJPOHUCBGJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 298.35, ALogP 0.71, HBA 4, HBD 1, PSA 76.44, QED 0.83
Compound (SMILES): S=C1Sc2ccc(Br)cc2C2=NCCN12
InChIKey: KZIZEDNFZLTFGR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC3 (1 to 428 residues) expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.22, ALogP 2.9, HBA 3, HBD 0, PSA 15.6, QED 0.69
Compound (SMILES): C[C@@H]1OCC2(CCN(c3cnc4c(-c5cccc(Cl)c5Cl)c[nH]c4n3)CC2)[C@@H]1N
InChIKey: SJLQMBIPYINRMF-HXPMCKFVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Q-patch assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 432.36, ALogP 4.26, HBA 5, HBD 2, PSA 80.06, QED 0.63
Compound (SMILES): COc1cc(Br)cc2[nH]cc(-c3cnc(-c4ccc(Br)[nH]4)o3)c12
InChIKey: KKRMILJOOIDRQT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.09, ALogP 5.35, HBA 3, HBD 2, PSA 66.84, QED 0.45
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cc(Cc2ccccc2)ccc1O.O=C(O)C(F)(F)F
InChIKey: MTPLPYUPPUKOPG-BQAIUKQQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa-type opioid receptor expressed in CHO cell membranes incubated for 1 hr in shaker by liquid scintillation counting method
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 404.51, ALogP 3.49, HBA 4, HBD 4, PSA 95.58, QED 0.48
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc[nH]3)nc3ccccc23)cc1OC
InChIKey: NYRQNTJRMWEOOQ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 in human H69AR cells assessed as calcein-AM accumulation preincubated for 30 mins followed by calcein-AM addition measured over 60 mins at 60 secs time interval by fluorescence assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 346.39, ALogP 4.39, HBA 5, HBD 2, PSA 72.06, QED 0.56
Compound (SMILES): CCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCC(=O)NO)C2=O
InChIKey: UODZPFZHXUXNPW-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 using Boc-Lys(trifluoroacetyl)-AMC as substrate by fluorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 3.32, HBA 5, HBD 3, PSA 98.74, QED 0.27
Compound (SMILES): CON=C1CCC(CN2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1
InChIKey: AYAYNILHZVAVDH-YSMPRRRNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.52, ALogP 3.9, HBA 9, HBD 0, PSA 101.17, QED 0.45
Compound (SMILES): CN[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1c1cccnc1
InChIKey: ZQRAJQXGAQNQED-JULQROHOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in mouse Neuro2a cells co-expressing chaperone NACHO assessed as increase in intracellular Ca2+ levels in presence of PNU120596 by calcium flux assay
Measurement: EC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 202.3, ALogP 2.18, HBA 2, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(F)cc4)nnn3C3CCNCC3)n2)c1
InChIKey: KNBRONAEQNUZRY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 N-terminal bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by alpha-screen assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 443.53, ALogP 4.83, HBA 7, HBD 2, PSA 80.55, QED 0.46