lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(CCCCCSSCCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1cccc2cccnc12)C(=O)Nc1cccc2cccnc12)OCc1ccccc1
InChIKey: XQPDEMOFEZWKBH-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 873.11, ALogP 10.45, HBA 10, HBD 4, PSA 160.64, QED 0.04
Compound (SMILES): Cl.N=C(N)c1ccc(CC2OB(O)c3cc(F)ccc32)cc1OCc1cccnc1
InChIKey: AICRPMXGMYJQHU-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human C-terminal 6-His-tagged KLKB1 (G20-A638 residues) expressed in mouse NS0 cells using PFR-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 391.21
Compound (SMILES): Cc1c(C(=O)N2CC(N(C)C(=O)OC(C)(C)C)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ZEVKOPZKRJFWLF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 427.47, ALogP 1.21, HBA 8, HBD 1, PSA 117.83, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)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](CC(C)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)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=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: VKTMECKXWYUCGB-DBXLNACHSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.565 nM (pChEMBL 9.25)
Descriptors: MW 4017.6
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)NCC(C)(C)CO)cnc12
InChIKey: XNRXQZJUVXBXEH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as decrease in IFNalpha/IL2-induced STAT phosphorylation preincubated for 1 hr followed by IFNalpha/IL2 stimulation and measured after 15 mins by fluorescence assay
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 462.51, ALogP 1.81, HBA 10, HBD 4, PSA 138.47, QED 0.31
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(CC(=O)NCc3ccccc3)Cc3ccc(C(=O)Nc4ccccc4N)cc3)cccc12
InChIKey: MLVOHXSGOFUEGR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal Flag-tagged HDAC2 expressed in baculovirus infected Sf9 cells using ZMAL as substrate incubated for 90 mins by fluorometric method
Measurement: IC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 621.76, ALogP 5.25, HBA 6, HBD 3, PSA 124.84, QED 0.17
Compound (SMILES): NP(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: JYQGMEIZPFBRJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 292.4 nM (pChEMBL 6.53000020980835)
Descriptors: MW 312.29, ALogP 1.19, HBA 4, HBD 2, PSA 112.48, QED 0.82
Compound (SMILES): CNC(=O)c1cccc(Nc2cc(Nc3ccc(F)cn3)ncc2C(=O)NC)c1
InChIKey: GSCIYRUDJIFMOT-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) (575 to 869 residues) by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 394.41, ALogP 2.82, HBA 6, HBD 4, PSA 108.04, QED 0.51
Compound (SMILES): CN1CCCN(c2ccnc(NCC(C)(C)C)n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OPBVCSJIFBNFSY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of 20 nM [3H]UR-DE257 from human H2R expressed in Sf9 cell membranes co-expressing GsalphaS by competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 277.42, ALogP 2.08, HBA 5, HBD 1, PSA 44.29, QED 0.92
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CCl)C[C@H]12
InChIKey: ILGXIHCYMHMQRI-OBPILZPTSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide from human A3A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 330.17, ALogP 0.58, HBA 7, HBD 3, PSA 110.08, QED 0.55
Compound (SMILES): NS(=O)(=O)Oc1cccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: URRVKMJUMYIPNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 409.77, ALogP 3.59, HBA 4, HBD 3, PSA 110.52, QED 0.72
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc([C@@H]3CC=CCN3)[nH]c(=O)c2s1.Cl.Cl
InChIKey: LFJQRKMIGRCACZ-XRIOVQLTSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged human ROCK1 catalytic domain (1 to 477 residues) expressed in baculovirus expression system using biotin-STK-substrate 2 as substrate preincubated with enzyme for 5 mins followed by ATP addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 313.39, ALogP 2.27, HBA 5, HBD 3, PSA 86.46, QED 0.63
Compound (SMILES): CN[C@@H]1CN(c2cc(F)c(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2F)C[C@H]1F
InChIKey: SQZSNZZALOBTRY-IAGOWNOFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 463.53, ALogP 3.18, HBA 6, HBD 3, PSA 83.28, QED 0.52
Compound (SMILES): Cc1cc(-c2cc(CS(C)(=O)=O)cnc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12
InChIKey: IBSPXLZTKJQZHV-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of MSGRGK(Ac)-GGK(Ac)GLGK(Ac)GGAKRHR-biotin binding to EP300 (1040 to 1160 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) by Alphascreen assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 445.45, ALogP 3.61, HBA 6, HBD 1, PSA 93.53, QED 0.51
Compound (SMILES): CCN(CC)CCCCCCOc1ccc(/C=C/C(=O)c2ccc(OCCCCCCN(CC)CC)cc2O)cc1
InChIKey: SYWOSMAZYBMFGU-LYBHJNIJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 566.83, ALogP 7.85, HBA 6, HBD 1, PSA 62.24, QED 0.08
Compound (SMILES): O=C1NC(c2ccc(N3CCOCC3=O)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: SLRZFXLAHRZNKW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MiPaca2 cells assessed as inhibition of lactate production
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 513.04, ALogP 5.09, HBA 6, HBD 2, PSA 78.87, QED 0.5
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccc(-c4cnn(C)c4)cc3)nn2)cc1
InChIKey: VZHPNWDSQYCLOK-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 1 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 329.41, ALogP 3.7, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): COc1ccc(-c2coc3cc(OCCOCCN4CCCCC4)ccc3c2=O)cc1
InChIKey: ATLHCIRVSZLKAB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse plasma BuChE using S-butyrylacetylthiocholine iodide as substrate measured after 30 mins by Ellman's method relative to control
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.51, ALogP 4.35, HBA 6, HBD 0, PSA 61.14, QED 0.48
Compound (SMILES): Cc1ncc(-c2cccc(N3CCN(c4cnc(N)nc4N)CC3)c2)cn1
InChIKey: NLZHOJOCWCLWFT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: TBD: TBD
Measurement: IC50 = 1023 nM (pChEMBL 5.989999771118164)
Descriptors: MW 362.44, ALogP 1.73, HBA 8, HBD 2, PSA 110.08, QED 0.72
Compound (SMILES): O=C(c1cncc(N2CC3CC(C2)N3)c1)N1CCc2ccccc2C1
InChIKey: VIKPJXVYULNEFB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK243 cell membrane
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 334.42, ALogP 1.83, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): NC(=O)c1cnc2cc(Cl)c(-c3cccnc3)cc2c1NC1CCOCC1
InChIKey: XCXQCDZGZFSADX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 382.85, ALogP 3.64, HBA 5, HBD 2, PSA 90.13, QED 0.72
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)c1cc(=O)n(O)c(=O)[nH]1
InChIKey: ZTZUXMWIAWAVKJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using 5'-biotinylated oligonucleotide as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 300.19, ALogP 1.02, HBA 5, HBD 2, PSA 92.16, QED 0.64
Compound (SMILES): CN1CCC(Cn2nc(-c3ccc4cc(OC5CC5)ccc4c3)c3c(N)ncnc32)CC1
InChIKey: KYASUVSAKOTGNF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 428.54, ALogP 4.11, HBA 7, HBD 1, PSA 82.09, QED 0.52
Compound (SMILES): CN(C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1)S(C)(=O)=O
InChIKey: JGPNGJBEAKRZLM-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) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 527.68, ALogP 2.54, HBA 9, HBD 1, PSA 107.55, QED 0.41
Compound (SMILES): CC(=O)Oc1ccc(-c2cc3ccc(OC(C)=O)c(OC(C)=O)c3oc2=O)cc1
InChIKey: FGNDKGSLOSUOSM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 396.35, ALogP 3.24, HBA 8, HBD 0, PSA 109.11, QED 0.38
Compound (SMILES): Cc1cc(Oc2nccc3occc23)ccc1-c1nc(N)cnc1C
InChIKey: RHEHBUAQMDRKJY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant C-terminal RLuc8-fused human D1 receptor expressed in HEK29T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 15 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 4.28, HBA 6, HBD 1, PSA 87.06, QED 0.6
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)C(C)C
InChIKey: SQNFBHHUFBYYEC-IXERFSINSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A L31M mutant in HCV genotype 2a JFH1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 828.93, ALogP 6.72, HBA 10, HBD 4, PSA 193.1, QED 0.12
Compound (SMILES): CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1sccc1C)[C@H](CC)C(=O)N2C
InChIKey: IJNMRIYHRCSVCO-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using Ser/Thr 16 as substrate after 60 mins by Z-LYTE activity assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 534.73, ALogP 5.56, HBA 8, HBD 1, PSA 73.83, QED 0.41
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2CCN(C#N)C2)nn1Cc1ccccn1
InChIKey: AZFOKQFMOPFJSH-CQSZACIVSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 310.36, ALogP 0.92, HBA 6, HBD 1, PSA 86.84, QED 0.85
Compound (SMILES): CN1CCC(CNc2cccc3ccc(-c4nnc5c6c(cnn45)N(C)CCO6)nc23)CC1
InChIKey: WZIZMFJEBARBSY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal 6-His tagged human recombinant PIM3 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 444.54, ALogP 2.92, HBA 9, HBD 1, PSA 83.71, QED 0.51
Compound (SMILES): O=[N+]([O-])c1c(I)cccc1Oc1ccc(-c2nnco2)cc1
InChIKey: WDSXFPOBWVVWRC-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK293 cells assessed as reduction in ssRNA-induced NFkappaB production incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 409.14, ALogP 4.04, HBA 6, HBD 0, PSA 91.29, QED 0.37
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(N(Cc3ccc(F)cc3)Cc3ccc(F)cc3)cc2)cc1
InChIKey: RZEPGTDUDJXOHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 559.61, ALogP 8.82, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3c(F)ccc(F)c3[nH]2)n1
InChIKey: DZAFVPYQVQOQFQ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 444.42, ALogP 2.67, HBA 6, HBD 3, PSA 108.73, QED 0.34
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N3C(=O)OCCC3c3ccc(B(O)O)cc3)c(C3CC3)cc12
InChIKey: YAZKEPOZLAQNAO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase C316N mutant infected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 528.35
Compound (SMILES): COc1ccc2c(n1)CCN(C(C)=O)C2C(=O)Nc1ccc2c(c1)CCN2Cc1ccccc1OC
InChIKey: LHAWTHGNVBVCQS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at RORgammaT (unknown origin) expressed in human Jurkat cells co-expressing human IL-17 ROR response element by luciferase reporter gene assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 486.57, ALogP 3.75, HBA 6, HBD 1, PSA 84, QED 0.57
Compound (SMILES): Cc1nnc2sc(C(=O)c3ccccc3)c(N)c2c1C
InChIKey: JAWJMZJAKFIUGZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation activity at rat M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 283.36, ALogP 3.12, HBA 5, HBD 1, PSA 68.87, QED 0.73
Compound (SMILES): CCc1c[nH]c(C(=O)NCCCCN2CCN(c3cccc(CC)c3Cl)CC2)n1
InChIKey: JPKJFRLOQQTEPW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4.4 receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.99, ALogP 3.52, HBA 4, HBD 2, PSA 64.26, QED 0.61
Compound (SMILES): O=C1CCC(C(O)CC2c3c(F)cccc3-c3cncn32)CC1
InChIKey: OYGJBQURZPTNSK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 314.36, ALogP 3.1, HBA 4, HBD 1, PSA 55.12, QED 0.95
Compound (SMILES): CCCCCc1ccc(C(=O)N(Cc2ccc(Nc3cc(C)nc4ccccc34)cc2)C2CCN(CCC(C)C)CC2)cc1
InChIKey: GTRZYOUQHDCZMS-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 4
Measurement: IC50 = 3368 nM (pChEMBL 5.46999979019165)
Descriptors: MW 590.86, ALogP 9.17, HBA 4, HBD 1, PSA 48.47, QED 0.16
Compound (SMILES): O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1C[C@H]2C[C@@H]1CN2c1ccc(F)cc1
InChIKey: CHLBNXPPNHVPGO-WOJBJXKFSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant His-tagged MGL expressed in Escherichia coli BL21 DE3 cells using AHMMCE as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after every 15 mins for 3 hrs by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.52, ALogP 2.52, HBA 6, HBD 0, PSA 70.16, QED 0.72
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(C#N)cc2)o1
InChIKey: OSEUNODZZSVYFB-GOSISDBHSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 426.47, ALogP 2.67, HBA 6, HBD 3, PSA 135.67, QED 0.16
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XRLGTNPOIHSCND-FBBMDGLLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 811, ALogP 3.49, HBA 9, HBD 7, PSA 215.3, QED 0.09
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)cnc2c(C)cc(-c3cccnc3)cc12
InChIKey: YDQLEGZJDZWLNX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 362.48, ALogP 4.55, HBA 4, HBD 2, PSA 80.9, QED 0.65
Compound (SMILES): Cc1ncc(COc2cc(/C=C3\Sc4ncccc4C3=O)c(Br)c(F)c2O)cn1
InChIKey: OXVGBCWKEFLKEE-UUASQNMZSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with mock Sendai virus and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 474.31, ALogP 4.7, HBA 7, HBD 1, PSA 85.2, QED 0.55
Compound (SMILES): CCn1ncc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3cc(C)n[nH]3)cc2)c1C(N)=O
InChIKey: LTKXCXFALXANGC-QZTJIDSGSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Binding Assay: Compounds were tested in a competition binding assay using 3H-MK591 as tracer. (Preparation of MK-591 is described in Bioorg. Med. Chem. Lett. 1999, 9, 2391). A 100,000×g pellet from COS-7 cells stably transfected with a plasmid expressing human ALOX5AP was the source of FLAP. Membrane pellets were resuspended in buffer (100 mM Tris-HCl, 0.05% Tween-20, 140 mM NaCl, 2 mM EDTA, 0.5 mM DTT, 5% Glycerol, pH 7.5) to give a final protein concentration of 12 mg/mL (2 μg/well). To perform assays, 1.4 μL compounds were dispensed into 96-well plates in 3-fold dilution series in triplicate. 84 μL radioligand (25000 CPM, 2 nM final concentration in assay) was then added followed by 84 μL membrane suspension and incubation at rt for 60 min. Following filtration, filter plates were dried 12 h at RT (or 50° C. for 1 hour). 50 μL scintillant was then added, the filterplates were sealed and radioactivity was measured in a microbeta counter. Specific binding was defined as total binding minus non-specific binding. Total binding was defined as 3H-MK591 bound to membranes in the absence of competitor, non-specific binding was defined as 3H-MK591 in the presence of 0.1 mM MK-591.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 448.53, ALogP 3.33, HBA 6, HBD 3, PSA 135.76, QED 0.48
Compound (SMILES): CC(C)Oc1cncnc1-c1ccc2nc(Nc3cc([C@@H](C)N4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1
InChIKey: CLYZLUAUBTXCPL-GOSISDBHSA-N
Target: IKK epsilon/TBK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentiviral vector expressing human IRF3 assessed as decrease in poly(I:C)-stimulated IRF3 phosphorylation at S385/386 residues preincubated for 1 hr followed by poly(I:C) addition and measured after 1 hr
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 568.6, ALogP 5.1, HBA 8, HBD 2, PSA 112.16, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccccc1)CC2
InChIKey: WEFAJZMOKCWZDL-HEVIKAOCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium accumulation preincubated for 5 mins followed by capsaicin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 564.68, ALogP 6.44, HBA 5, HBD 0, PSA 60.47, QED 0.27
Compound (SMILES): CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cnc21
InChIKey: MXLBGHWQAVPECV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli BL21 codonplus cells using [3H]cAMP as substrate preincubated for 15 mins followed by substrate addition by liquid scintillation counting method
Measurement: IC50 = 1071 nM (pChEMBL 5.96999979019165)
Descriptors: MW 581.81, ALogP 7.42, HBA 7, HBD 3, PSA 96.76, QED 0.14
Compound (SMILES): O=C1/C(=C/c2cc(OCc3cnc(NCc4ccccn4)nc3)c(O)c(F)c2Br)Sc2ncccc21
InChIKey: KKODXJPWGUKQDE-OCKHKDLRSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with mock Sendai virus and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 566.41, ALogP 5.39, HBA 9, HBD 2, PSA 110.12, QED 0.28
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(C)CC2)c1
InChIKey: HNMDMLNEALPPKX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4.4 receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 268.79, ALogP 2.66, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)CCO)c2cn[nH]c2c1
InChIKey: XARCKHCGAXMSRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human His-tagged JAK2 expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 379.41, ALogP 2.37, HBA 5, HBD 4, PSA 115.31, QED 0.52
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(C(=O)O)cc2)C[C@H](NCc2ccc(Sc3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: SVRJWUOGMMXPQG-WIHCDAFUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus (A/Anhui/1/2005(H5N1)) Neuraminidase N1 H274Y mutant in using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 = 8490 nM (pChEMBL 5.070000171661377)
Descriptors: MW 615.8, ALogP 5.72, HBA 6, HBD 4, PSA 116.76, QED 0.18
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)OCCc1ccccc1
InChIKey: PFXDRMQFRBWFKU-RIYZIHGNSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate and SAM measured after 15 mins by chromatographic analysis
Measurement: IC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 354.32, ALogP 2.7, HBA 7, HBD 2, PSA 133.69, QED 0.2
Compound (SMILES): Cc1cnc(-c2cc(Cl)ccc2F)cc1-n1c(=O)n(CC(N)=O)c2ccccc21
InChIKey: OMOALODDFNHOCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: GPCRScan assay: inhibition of 5-HT2B
Measurement: Ki = 1591.74 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.84, ALogP 3.44, HBA 5, HBD 1, PSA 82.91, QED 0.56
Compound (SMILES): Fc1ccc(N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2ccoc2)c1
InChIKey: DFSWSCMOHSXENG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat synaptosomes 5HT transporter assessed as reduction in [3H]serotonin reuptake incubated for 15 mins by scintillation counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.49, ALogP 5.46, HBA 3, HBD 1, PSA 35.41, QED 0.45
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1C[C@@H]1CC(c2cccs2)=NO1
InChIKey: YPMBTZWFMDTVIO-JTQLQIEISA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 348.41, ALogP 2.09, HBA 6, HBD 0, PSA 76.04, QED 0.85
Compound (SMILES): CC[C@@H]1c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C4CCOCC4)[nH]3)cc2Oc2ccc3cc(-c4cnc([C@@H]5CCCN5C[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)ccc3c21
InChIKey: IBZCGBZJAJJSFF-UDGSPASGSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A Y93H mutant in HCV genotype 1a assessed as decrease in viral replication
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 915.1, ALogP 8.37, HBA 11, HBD 4, PSA 185.26, QED 0.09
Compound (SMILES): C#CCOc1ccc(-c2cc(-c3ccccc3OCC#C)nc(-c3ccccc3)n2)cc1
InChIKey: AAYRLSBHIQVGME-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as reduction in production of H202 using acetylcholine as substrate incubated for 15 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 416.48, ALogP 5.5, HBA 4, HBD 0, PSA 44.24, QED 0.37
Compound (SMILES): Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)nnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WMQJOHBGCYPSRF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 410.36, ALogP 0.23, HBA 8, HBD 1, PSA 104.42, QED 0.66
Compound (SMILES): Cc1cccc(Sc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c1
InChIKey: YPIQMHCQPHVWIF-CNEMSGBDSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of ATG7 in human 293HEK cells assessed as inhibition of ATG7:ATG8 thioester formation after 8 hrs by Western blot analysis
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 468.52, ALogP -0.29, HBA 12, HBD 4, PSA 188.7, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)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
InChIKey: CFEPMZMIVXUYTF-FKNKHIKMSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 948.05, ALogP -2.53, HBA 13, HBD 14, PSA 403.26, QED 0.02
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)CC1CC1c1ccc(Cl)cc1.Cl
InChIKey: SOTVBIKTRMBOLN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D3 receptor (unknown origin) measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 476.06, ALogP 6.43, HBA 3, HBD 1, PSA 45.23, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)N3CCCC3)[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: CZNKNNRUTDEQQO-AZUAARDMSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 84.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 447.94, ALogP 2.7, HBA 4, HBD 1, PSA 100.78, QED 0.78
Compound (SMILES): C=CC(=O)N1CCC[C@H]1COc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)nc2[nH]cc(-c3cncc(NC)n3)c12
InChIKey: OVZFGDLRGZEYKG-QHCPKHFHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His6-tagged JAK3 (781 to end residues) expressed in baculovirus infected Sf21 cells using STK as substrate by HTRF assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 596.7, ALogP 3.42, HBA 10, HBD 3, PSA 144.5, QED 0.25
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)cnc2ccc(-c3cccnc3)cc12
InChIKey: KHOSFSGTKQFGDP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 348.45, ALogP 4.24, HBA 4, HBD 2, PSA 80.9, QED 0.67
Compound (SMILES): CCC(=O)Nc1ccc(OC)c(Nc2nc(Nc3ccccc3C(N)=O)c3cc[nH]c3n2)c1
InChIKey: XNDRKIQOLYQDFG-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using tubulin as substrate measured after 60 mins by [gamma-32P]-ATP assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 445.48, ALogP 3.9, HBA 7, HBD 5, PSA 147.05, QED 0.28
Compound (SMILES): CC(C)(C)CNc1nccc(NC2CCNC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KASQQYNDKXALSY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of 2 nM [3H]UR-PI294 from human H3R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 249.36, ALogP 1.71, HBA 5, HBD 3, PSA 61.87, QED 0.76
Compound (SMILES): Cn1cc(C[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC2=O)c2ccccc21
InChIKey: OZMMGQIVASFHMT-ZNHAZFDGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 591.71, ALogP 2.67, HBA 5, HBD 3, PSA 112.54, QED 0.32
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)NCC(=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](CC(=O)O)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)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: GKGADTJDRXXGDI-VFNJYCGPSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of TFPI in human plasma with induced factor-8 deficiency assessed as increase in thrombin generation by measuring FEIBA using thrombin-specific fluorogenic substrate Z-Gly-Gly-Arg-AMC by calibrated automated thrombography
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 2415.78
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N3C(=O)OC[C@@H]3c3ccc(B(O)O)c(F)c3)c(C3CC3)cc12
InChIKey: PZMMURFIDMHRSQ-HSZRJFAPSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase C316N mutant infected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 532.31
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OCCP(=O)(O)O.N
InChIKey: NLYXUXXYXNUFFK-SYBNDRCGSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 740.7, ALogP 2.35, HBA 10, HBD 7, PSA 271.34, QED 0.03
Compound (SMILES): COc1nc2ccc(C(O)(c3ccnc(C(F)(F)F)c3)c3cnnn3C)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIKey: ATAMYSLQMJYOMH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human PBMC derived CD4-positive T cells assessed as suppression of T cell differentiation to Th17 cells by measuring reduction in IL-17 level after 1 hr
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 614.98, ALogP 5.5, HBA 8, HBD 1, PSA 89.19, QED 0.29
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ccccn1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: XTAZZQDLJUXHPD-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 392.49, ALogP 2.68, HBA 6, HBD 3, PSA 95.59, QED 0.4
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5cc(F)c(F)cc5[nH]4)cn3)cn2)CC1
InChIKey: BWEJJSGFZFQGNK-KDYLLFBJSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 464.47, ALogP 5.38, HBA 5, HBD 2, PSA 100.99, QED 0.4
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(C(=O)c5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: SXQYCEBGTWCAFO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human A1 adenosine receptor expressed in CHO cell membranes measured after 90 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 522.59, ALogP 1.64, HBA 7, HBD 2, PSA 141.23, QED 0.39
Compound (SMILES): CC1(C)CN(c2ccc(C3(c4ccsc4)CC(O)=C(Sc4ccccc4Cl)C(=O)N3)cc2)CCO1
InChIKey: AKILAGDGIMXELQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MiPaca2 cells assessed as inhibition of lactate production
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 527.11, ALogP 6.34, HBA 6, HBD 2, PSA 61.8, QED 0.41
Compound (SMILES): CCOc1ccccc1NC(=O)Nc1ccc(CCc2nc3ccccc3n2C)cc1
InChIKey: WTAZCIYDAQXXNT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.51, ALogP 5.4, HBA 4, HBD 2, PSA 68.18, QED 0.43
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(-c2nnco2)c1OC
InChIKey: VICBYAZWSYIJBT-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R117
Assay: Inhibition of TYK2 in mouse whole blood assessed as decrease in IFNalpha-induced STAT1 phosphorylation preincubated for 1 hr followed by stimulation with IFN-alpha for 15 mins by fluorescence analysis
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 449.45, ALogP 3.83, HBA 9, HBD 3, PSA 127.09, QED 0.39
Compound (SMILES): CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CF)O[C@@H]2S1
InChIKey: KVPVVYPYFJXXOJ-FMDGEEDCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK-0499 from human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 250.29, ALogP -0.52, HBA 6, HBD 3, PSA 74.08, QED 0.61
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1c(Br)cccc1C(=O)O)c(=O)n2C
InChIKey: RVNWCXXYUAJBBZ-CQSZACIVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 529.4, ALogP 1.36, HBA 9, HBD 2, PSA 128.38, QED 0.48
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(CN3CCN(C)CC3)c2)cc1-c1cccc(-c2cnc3cnccn23)c1
InChIKey: RUDJLSWOUHMLOU-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of human recombinant full length His-tagged Bcr-Abl expressed in baculovirus expression system using tyrosine-2 peptide as substrate after 1 hr in presence of 10 mM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 989.3 nM (pChEMBL 6)
Descriptors: MW 530.68, ALogP 5.63, HBA 6, HBD 1, PSA 65.77, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccc(F)cc2)c2ccccc2)CC1
InChIKey: UDYXSPVICNNUPJ-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 491.61, ALogP 4.27, HBA 5, HBD 2, PSA 60.08, QED 0.33
Compound (SMILES): Cc1ccc(C(O)(C(=O)NNc2cc(Cl)ccc2Cl)c2ccc(C)cc2)cc1
InChIKey: AOQQIAVAWKITHZ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cell membranes assessed as inhibition of orexin A-induced Ca2+ elevation after 30 mins in presence of orexin A by FLIPR calcium 4 assay
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 415.32, ALogP 4.99, HBA 3, HBD 3, PSA 61.36, QED 0.51
Compound (SMILES): Cc1c(-c2ccccc2)ccc2c1CCNC2=O
InChIKey: ZZFIVVAQPLYJOE-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 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 237.3, ALogP 2.95, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Cl.Nc1ncccc1-c1nc2ccc(-c3cccnc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: YWCLCYNIQGIGJF-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of full length active AKT3 (1 to 479 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAEG as substrate preincubated for 20 mins followed by substrate/PDK1/MAPKAPK2/DOPS/DOPC/PtdIns(3,4,5)P3 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 433.52, ALogP 4.46, HBA 7, HBD 2, PSA 108.53, QED 0.43
Compound (SMILES): Nc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O[C@H]4[C@H]3F)O[C@H]5n3cnc4c(=O)[nH]c(N)nc43)c2n1
InChIKey: BEQZFQSKPLTLNX-MTZWDDMOSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R71H/G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 691.42, ALogP -1.78, HBA 20, HBD 7, PSA 335.44, QED 0.11
Compound (SMILES): Fc1ccc(N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2cn[nH]c2)c1
InChIKey: ZADFUIBTSCHJMU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat synaptosomes 5HT transporter assessed as reduction in [3H]serotonin reuptake incubated for 15 mins by scintillation counting method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 421.5, ALogP 4.59, HBA 3, HBD 2, PSA 50.95, QED 0.48
Compound (SMILES): CC[C@H](Nc1nc(N)nc(C)c1C#N)c1nc2cccc(NCCCCC(=O)NO)c2c(=O)n1-c1ccccc1
InChIKey: NXMKJFZABAEHHG-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex using PIP2 as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 541.62, ALogP 3.59, HBA 11, HBD 5, PSA 183.87, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)/C(Cc2ccc(O)c(Br)c2)=N/OCc2ccccc2)cc1
InChIKey: APTLQODAOVVBAK-XAYXJRQQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 expressed in Escherichia coli GOLD BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 546.44, ALogP 3.28, HBA 6, HBD 3, PSA 131.08, QED 0.27
Compound (SMILES): CN1CCN(CCOc2ccc(C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cc2)C(=O)C1
InChIKey: MQNMVHSNAKKOOG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 bromodomain 2 (44 to 460 residues) N433A mutant (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 503.53, ALogP 2.68, HBA 8, HBD 0, PSA 79.1, QED 0.51
Compound (SMILES): O=C(CCN1CCN(c2nccc3ccc(F)cc23)CC1)Nc1cc(=O)oc2ccccc12
InChIKey: QJPCBNBUJGJKKZ-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 446.48, ALogP 3.63, HBA 6, HBD 1, PSA 78.68, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ULVQYPVBXBEBST-DHTURBTBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 0.182 nM (pChEMBL 9.739999771118164)
Descriptors: MW 1793.07