lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(NCCCCc2ccccc2)cn1
InChIKey: QFSOXITYRWOMFC-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal his6-tagged-thioredoxin-tagged human recombinant JMJD5 expressed in Escherichia coli using RPS6 as substrate by SPE-MS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 314.34, ALogP 2.91, HBA 4, HBD 3, PSA 99.52, QED 0.65
Compound (SMILES): CCCCCNc1ccc(-c2ccc(F)cc2)cc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: UEYYULGVNNNDIJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by radioligand competition binding assay
Measurement: Ki = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 434.6, ALogP 6.79, HBA 2, HBD 2, PSA 41.13, QED 0.45
Compound (SMILES): Sc1nnc(-c2c[nH]c3ccccc23)n1/N=C/c1ccc(Cl)cc1Cl
InChIKey: RYMCNDJXCVWHNC-ODCIPOBUSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by luminescence based analysis
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 388.28, ALogP 4.9, HBA 5, HBD 2, PSA 58.86, QED 0.39
Compound (SMILES): O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: IDRCALZGAOZZKC-HNHYXYPQSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to recombinant Influenza A virus polymerase PB2 cap-binding domain (318 to 413 residues) assessed as dissociation constant by ITC method
Measurement: Kd = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.42, ALogP 3.34, HBA 6, HBD 3, PSA 107.03, QED 0.6
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@H](C1)OCO[C@]2(C)CN1CCC(Cc2ccccc2)CC1
InChIKey: VGSOWHKANVNNDG-TWHAJKEOSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from rat liver membrane sigma 2 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 357.54, ALogP 4.51, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: PHIFQONTASVPGI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human histamine H3 receptor stably expressed in HEK293 cells assessed as inhibition constant by competitive binding based radioligand depletion assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 320.44, ALogP 4.48, HBA 3, HBD 0, PSA 36.26, QED 0.74
Compound (SMILES): O=C(NS(=O)(=O)c1cc(Cl)c(Cl)s1)c1cc2cc(Oc3cccc(Cl)c3Br)ccc2[nH]1
InChIKey: FFLWELXEHFKRCM-UHFFFAOYSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 580.7, ALogP 6.86, HBA 5, HBD 2, PSA 88.26, QED 0.27
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4cccnc4)c[nH]c3n1)CN(C)CC2
InChIKey: UVFANRIFEXGNPK-UHFFFAOYSA-N
Target: Lymphocyte cytosolic protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13094
Assay: Inhibition of SLP76 phosphorylation (unknown origin)
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 584.71, ALogP 4.75, HBA 9, HBD 3, PSA 128.37, QED 0.24
Compound (SMILES): CCC(C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey: FKSFKBQGSFSOSM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 (unknown origin) by radiometric assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 526.69, ALogP 4.63, HBA 6, HBD 3, PSA 95.05, QED 0.33
Compound (SMILES): COc1ccc2sc3c(C)ccc(NCC[C@@H]4CCCN5CCCC[C@H]45)c3c(=O)c2c1
InChIKey: QDOARVWOVAHJIU-PGRDOPGGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 peptide (unknown origin) aggregation incubated for 2 hr by ThT fluorescence based spectrofluorimetric analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 436.62, ALogP 5.8, HBA 5, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): COc1ccc(-n2c(=O)c3c(CN(C)C)c(-c4ccc(NC(=O)NOCC(F)F)cc4)sc3n(Cc3c(F)cccc3F)c2=O)nn1
InChIKey: JBJOXDPVMGPNDI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [1251][D-Trp6]-LH-RH from human GnRH-R expressed in Chem-1 cells incubated for 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 673.65, ALogP 4.39, HBA 11, HBD 2, PSA 132.61, QED 0.16
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCN(C)CC3)CC4)nc2N1C1CCCC1
InChIKey: RUHXXMHOKIHJKY-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 61.79 nM (pChEMBL 7.210000038146973)
Descriptors: MW 562.72, ALogP 2.87, HBA 9, HBD 1, PSA 97.38, QED 0.55
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3ccccc3)cc2)s1
InChIKey: BRNQGIMGJSDTMI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full length human Nurr1 transfected in HEK293T cells co-transfected with pFR-Luc-NRBE assessed as luciferase activity incubated for 16 hrs by dual-glo luciferase assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 310.37, ALogP 4.69, HBA 3, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): Cc1cc(C)n(CC[Se][Se]CCn2nc(C)cc2C)n1
InChIKey: WIBPDOZAJFBMDH-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Negative allosteric modulator activity at Escherichia coli TrxR using DTNB as substrate preincubated for 20 mins followed by substrate addition in presence of NADPH and measured after 60 mins
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 404.28
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC1CCOCC1
InChIKey: SVNURIWNUVNMNK-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.58, ALogP 2.25, HBA 9, HBD 3, PSA 138.32, QED 0.37
Compound (SMILES): CN(C)CCNc1nc(SCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: UPJPWNTWWZRYEQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.41, ALogP 2.29, HBA 7, HBD 2, PSA 82.62, QED 0.49
Compound (SMILES): CCCC[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1
InChIKey: XVPOSDXOGZJHQQ-JTQLQIEISA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Inhibition of HspA2 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.44, ALogP 3.13, HBA 5, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GQIQWHJELWBNLI-MBEDZMRZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity against mouse MC4R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): COc1ccc(-n2c([C@H](Cc3cc(F)cc(F)c3)NC(=O)CN3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)nc3ccccc3c2=O)cc1
InChIKey: VLBYHSODZZPTOO-YTTGMZPUSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV-1 NL4.3 hexameric capsid protein assessed as dissociation constant by SPR analysis
Measurement: Kd = 561 nM (pChEMBL 6.25)
Descriptors: MW 688.76, ALogP 3.66, HBA 9, HBD 2, PSA 139.86, QED 0.21
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)NC3CC4(COC4)C3)cnn12
InChIKey: YSDJNGRXZGKAKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 490.5, ALogP 2.11, HBA 10, HBD 3, PSA 127.47, QED 0.38
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N5C[C@@H](C)O[C@@H](C)C5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: MVLRHACOUUDUCN-XICVLRSMSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC cells expressed in Drosophila S2 expression system assessed as reduction in IL-6 level measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 517.72, ALogP 4.55, HBA 8, HBD 0, PSA 64.24, QED 0.51
Compound (SMILES): COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CN2CCN(C(=O)c3ccccc3C(F)(F)F)CC2=O)cc1
InChIKey: WMKZDLWDUPNLLZ-SANMLTNESA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV-1 NL4-3 hexameric capsid protein by SPR analysis
Measurement: Kd = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 632.59, ALogP 3.67, HBA 5, HBD 1, PSA 99.26, QED 0.36
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CCC6)c5)cc24)CCCCC3)C1
InChIKey: YFMOIJRIGRVZKR-BOXHHOBZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 455.61, ALogP 4.84, HBA 5, HBD 2, PSA 84.14, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1ncc2cccn2c1=O)c1ccccc1
InChIKey: NCIKDSJYSZMRTO-KRWDZBQOSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 324.38, ALogP 2.01, HBA 5, HBD 1, PSA 68.4, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)cc2)cc1
InChIKey: KLKUFPHYLXJTMM-PMERELPUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged human recombinant full length HDAC6 expressed in baculovirus expression system using Boc-Lys(Ac)-AMC as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.63, ALogP 5.33, HBA 4, HBD 2, PSA 87.74, QED 0.29
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cc(Br)cc(C(F)(F)F)c1
InChIKey: LUEKRYFILGNLFU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 481.23, ALogP 4.09, HBA 7, HBD 2, PSA 111.86, QED 0.45
Compound (SMILES): CN(C)c1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: XVCWHNLYGWNYPC-GNKBHMEESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 275.3 nM (pChEMBL 6.559999942779541)
Descriptors: MW 559.76, ALogP 2.7, HBA 6, HBD 3, PSA 124.84, QED 0.27
Compound (SMILES): C[C@@H](NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)c1ccc(OC(F)(F)F)cc1
InChIKey: JKLSGJJVZPRNDK-OAHLLOKOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 602.4, ALogP 6.34, HBA 7, HBD 2, PSA 110.61, QED 0.21
Compound (SMILES): CN(C)CCN(C)c1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2
InChIKey: MCHYSTQTMONBPK-SNAWJCMRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 459.59, ALogP 4.49, HBA 7, HBD 1, PSA 62.75, QED 0.58
Compound (SMILES): CCC([Se]c1ccc2ccccc2c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: GRHTUMAXWWLASB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 2306 nM (pChEMBL 5.639999866485596)
Descriptors: MW 441.44
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3ccccc3Cl)C2)nc1
InChIKey: OFLLPDPQISYRJB-NSHDSACASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 95.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 395.87, ALogP 1.78, HBA 5, HBD 3, PSA 117.42, QED 0.73
Compound (SMILES): Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCNC1CCN(C)CC1
InChIKey: WUFJPRMYGJDHBZ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells expressing UbG76V-GFP/ODD-Luc assessed as accumulation of Ub-GFP incubated for 6 hrs by confocal microscopic analysis
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 528.73, ALogP 4.79, HBA 8, HBD 1, PSA 68.1, QED 0.33
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc6c(c5)CNC6)c4)C3)c2)CC1.Cl.Cl.Cl
InChIKey: JYFOPCVISWHPFE-VWIQTUQXSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Antagonist activity at nanoluc-tagged 53BP1 tandem tudor domain (unknown origin) transfected in HEK293T cells assessed as inhibition of 53BP1-H4 peptide interaction by nanoBRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.67, ALogP 3.59, HBA 6, HBD 2, PSA 80.81, QED 0.53
Compound (SMILES): CCOc1ccccc1C1CCN([C@@H]2CCC3(C2)CN(C(=O)C2COC2)C3)CC1
InChIKey: JFQLPOKVIMPDJC-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Activation of human cloned muscarinic M2 receptor expressed in CHO-K1 cells by Calcium flux assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 398.55, ALogP 3.29, HBA 4, HBD 0, PSA 42.01, QED 0.76
Compound (SMILES): O=C(O)c1cc(-c2cccc(Cl)c2-c2ccc3c(c2)CCO3)ccc1C(F)(F)F
InChIKey: INLIHUCZNWEXGG-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from FABP3 (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 33010 nM (pChEMBL 4.480000019073486)
Descriptors: MW 418.8, ALogP 6.33, HBA 2, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): Cc1nc2nc(C)c(C[C@@H]3CCN(c4ccc(-c5cnc(CN6CCOCC6)cn5)cc4)C3)c(C)n2n1
InChIKey: GEONLCQSOYNRDU-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 498.64, ALogP 3.41, HBA 9, HBD 0, PSA 84.57, QED 0.4
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)c1ccccc1)c1ccc(-c2nccs2)cc1
InChIKey: HTMSWJDSQGBONQ-IUDBTDONSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to N-terminal 6his-tagged human STAT5A (136 to 705 residues) expressed in Escherichia coli BL21-DE3 rosetta cells assessed as inhibition constant by FP assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 795.83, ALogP 6.23, HBA 8, HBD 3, PSA 160.45, QED 0.13
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CC(N)=O)c4)ccc32)cc1OC
InChIKey: SVJBHQPXESBDEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 448.48, ALogP 2.14, HBA 8, HBD 2, PSA 126.29, QED 0.43
Compound (SMILES): CC(=O)N1CCCN(S(=O)(=O)NC(=O)c2coc(Nc3cc(C(F)(F)F)ccc3C)n2)CC1
InChIKey: DGJLHUJPHIKPOH-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 0.5 hrs and later incubated with ATP for 1.5 hrs by AlphaLISA assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 489.48, ALogP 2.27, HBA 7, HBD 2, PSA 124.85, QED 0.66
Compound (SMILES): CC(C)C(=O)NC1CCC(C(=O)Nc2nc3cc(F)c(Oc4ccc(F)c(NC(=O)Cc5cccc(C(F)(F)F)c5)c4)cc3s2)CC1
InChIKey: YAABIXDGIVBKKE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to human wildtype full length RIPK1 (M1 to K305 residues) expressed in bacterial expression system assessed as dissociation constant by kinome scan kd select based qPCR analysis
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 674.69, ALogP 7.84, HBA 6, HBD 3, PSA 109.42, QED 0.16
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2cccc(OC)c2F)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: OIQVILSAEGHGSQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [1251][D-Trp6]-LH-RH from human GnRH-R expressed in Chem-1 cells incubated for 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 639.66, ALogP 5.1, HBA 9, HBD 2, PSA 106.83, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=S)Nc2nncs2)cc1
InChIKey: LVYCNIZDSXDSQV-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 subunit B ATPase activity using relaxed pNO1 plasmid as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 67620 nM (pChEMBL 4.170000076293945)
Descriptors: MW 314.42, ALogP 1.52, HBA 6, HBD 2, PSA 83.98, QED 0.84
Compound (SMILES): COC(=O)/C(C#N)=C/c1cn(CC(=O)Nc2ccc(C)cn2)c2ccccc12
InChIKey: BPQKPKUDTOROME-OQLLNIDSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780 ADR cells incubated for 30 mins by calcein AM dye based fluorescence microplate reader analysis
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 374.4, ALogP 3.06, HBA 6, HBD 1, PSA 97.01, QED 0.42
Compound (SMILES): O=c1cc(OCCCNC2CCN(Cc3ccccc3)CC2)c2ccc(-c3ccc(F)nc3)cc2o1
InChIKey: ZLIMJSWOHFSNQL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 487.58, ALogP 5.02, HBA 6, HBD 1, PSA 67.6, QED 0.2
Compound (SMILES): O=C(Nc1cccc(-c2csc(N3CCN(CCO)CC3)n2)c1)c1cc(F)cc(F)c1
InChIKey: OKPUZUIIDOIRNG-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) incubated for 1 hr by mobility shift assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 444.51, ALogP 3.45, HBA 6, HBD 2, PSA 68.7, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VPTBDVGIPAWKIQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 440.9 nM (pChEMBL 6.360000133514404)
Descriptors: MW 540.74, ALogP 3.7, HBA 6, HBD 2, PSA 95.74, QED 0.44
Compound (SMILES): CN(c1ncnc2[nH]c(-c3ccc(CO)cc3)cc12)[C@@H](CO)c1ccccc1
InChIKey: BPKVTDLMFZLJIM-FQEVSTJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 374.44, ALogP 3.29, HBA 5, HBD 3, PSA 85.27, QED 0.48
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@@H]1O
InChIKey: AQTYPYCEBYTBRH-IHVPEWQASA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human plasma incubated for 15 mins in presence of 15N5-AMP by LC/MS analysis
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 608.01, ALogP 1.88, HBA 11, HBD 5, PSA 189.15, QED 0.09
Compound (SMILES): Cn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(F)cc2)n1
InChIKey: PURIVPGRKIUWCS-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of N-terminal GST-tagged recombinant human CK1 delta expressed in Escherichia coli BL21 cells using PLSRTL-pS-VA-pS-LPGL as substrate measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 292.32, ALogP 3.77, HBA 3, HBD 1, PSA 46.5, QED 0.61
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(C(N3CCOCC3)C(F)(F)F)cc2n1
InChIKey: CUWWHLOAEJYJHX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin)
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 433.41, ALogP 4.08, HBA 4, HBD 1, PSA 68.45, QED 0.63
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cccc(C3(C(=O)O)CC3)c2)cc1
InChIKey: GNGVDMYJKXLTKW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) expressed in human HepG2 cells co-transfected with human RXR assessed as luciferase activity incubated for 24 hrs by cell-based luciferase assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 522.43, ALogP 8.13, HBA 4, HBD 1, PSA 72.56, QED 0.25
Compound (SMILES): COc1cc(-c2nccc3nc(Nc4cccc5[nH]ccc45)nn23)cc(OC)c1OC
InChIKey: IHXNYNVXRKFVPV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Poly-(Glu,Tyr 4:1) peptide as substrate in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.44, ALogP 4.04, HBA 8, HBD 2, PSA 98.59, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCc2ccccc2)cc1
InChIKey: IJBNVVDUAVALPP-IBGZPJMESA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20s immunoproteasome beta-5i subunit
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.56, ALogP 2.26, HBA 4, HBD 3, PSA 104.37, QED 0.6
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: JFYQHSPNAYLJRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 561.1 nM (pChEMBL 6.25)
Descriptors: MW 474.52, ALogP 5.38, HBA 6, HBD 2, PSA 107.72, QED 0.38
Compound (SMILES): COc1ccc(/C=C/c2occc(=O)c2O)cc1O
InChIKey: YXDLTJVKFHHGCL-HWKANZROSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self aggregation assessed as disaggregation
Measurement: IC50 = 43170 nM (pChEMBL 4.369999885559082)
Descriptors: MW 260.25, ALogP 2.23, HBA 5, HBD 2, PSA 79.9, QED 0.88
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2c1nc(-c1cccs1)n2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: XRKKJGGYJHRJNY-OWDMVUQNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of CGS2168 from recombinant human A2AAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation counter analysis
Measurement: Ki = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 470.58, ALogP 2.46, HBA 11, HBD 5, PSA 142.34, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc(C2=C(c3cn(CCCn4ccnc4)c4ccc(Br)cc34)C(=O)NC2=O)cc1
InChIKey: VEYJYPNBUVNGGI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 531.45, ALogP 5.56, HBA 5, HBD 1, PSA 68.92, QED 0.33
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3scnc3c2)C(=O)N1C
InChIKey: ZKFBDKVTMILKJQ-SLVCOGOPSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.49, ALogP 3.12, HBA 6, HBD 1, PSA 66.82, QED 0.79
Compound (SMILES): Cn1ccc(-c2nc(-c3cccnc3)no2)c1
InChIKey: LATSRERXTLVASZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human A498 cells assessed as transcriptional activation incubated for 72 hrs under hypoxic condition by luciferase assay
Measurement: EC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 226.24, ALogP 2.14, HBA 5, HBD 0, PSA 56.74, QED 0.67
Compound (SMILES): Cn1cc([C@H]2C[C@@H]2C(=O)Nc2cc3cc(C4CCN([C@]5(C)COC[C@@H]5O)CC4)c(Cl)cc3cn2)cn1
InChIKey: ZQNPWSJRKWOXCM-LQZFSELZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by QPatch voltage clamp assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 510.04, ALogP 3.69, HBA 7, HBD 2, PSA 92.51, QED 0.54
Compound (SMILES): Cn1ncc2c(Nc3ccc(F)cc3)nc(NC[C@@H](N)c3ccccc3)nc21
InChIKey: LHWOHMJQJSQAMC-QGZVFWFLSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 377.43, ALogP 3.36, HBA 7, HBD 3, PSA 93.68, QED 0.48
Compound (SMILES): Cc1ccc(Nc2ncnc3sc(-c4cccnc4C)cc23)c(C)c1
InChIKey: JNHJZHUBMWCZLG-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.46, ALogP 5.42, HBA 5, HBD 1, PSA 50.7, QED 0.54
Compound (SMILES): Cn1ncc2c(NCC3CC3(Cl)Cl)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: SCNOIKWEBXTXKQ-PYMCNQPYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 406.32, ALogP 3.08, HBA 7, HBD 3, PSA 93.68, QED 0.52
Compound (SMILES): COc1ccc(CNc2nc(NCC(C)(C)N)nc3c2c(C)nn3C)cc1Cl
InChIKey: ZIGMTMUXDBSVEX-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 403.92, ALogP 3.1, HBA 8, HBD 3, PSA 102.91, QED 0.56
Compound (SMILES): O=C(Oc1cccc(-c2nn[nH]n2)c1)N1CCN(CCCc2ccccc2)CC1
InChIKey: UBHITROHEGMUEF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 7-hydroxycoumarinyl arachidonate as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 2.62, HBA 6, HBD 1, PSA 87.24, QED 0.69
Compound (SMILES): O=C1/C(=C/c2cc(O)cc(O)c2)CCc2ccccc21
InChIKey: PCGMCZDLJOISNK-NTUHNPAUSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF enolase activity using phenylpyruvate as substrate
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.3, ALogP 3.31, HBA 3, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): COc1ccc(F)cc1C1CCN([C@@H]2COC3(C2)CN(C(=O)C2COC2)C3)CC1
InChIKey: PCPJWTDJGQCKGZ-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Activation of human cloned muscarinic M2 receptor expressed in CHO-K1 cells by Calcium flux assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 404.48, ALogP 2.03, HBA 5, HBD 0, PSA 51.24, QED 0.77
Compound (SMILES): O=C(CNc1ccc([N+](=O)[O-])c2nonc12)N1CCN(S(=O)(=O)c2ccc(NC(=S)NCc3cccnc3)cc2)CC1
InChIKey: DJFDWKLQGDBMEZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human A2780 cells measured at 6 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 611.67, ALogP 1.96, HBA 11, HBD 3, PSA 188.73, QED 0.14
Compound (SMILES): CNC(=O)c1nnc(NC(=O)N2CCC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: SBJKITGOXSWAGF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH2 (unknown origin)
Measurement: Kd = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 437.46, ALogP 1.62, HBA 9, HBD 3, PSA 139.19, QED 0.53
Compound (SMILES): O=C1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC1CC1
InChIKey: SRPQZLVMAZBVEH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 450.47, ALogP 1.57, HBA 5, HBD 1, PSA 95.48, QED 0.64
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccc(OCCCC[N+](C)(C)[O-])cc4C3)ccc2O)cc1C
InChIKey: BGPOHPNDACUXMV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity HSP90beta (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.67, ALogP 6.05, HBA 5, HBD 1, PSA 72.83, QED 0.22
Compound (SMILES): Cc1cnc(Nc2ccc(/C=C/C(=O)NO)cc2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: ZQGOQOYJGPSZOI-KPKJPENVSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescent assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 531.04, ALogP 4.98, HBA 8, HBD 5, PSA 145.34, QED 0.16
Compound (SMILES): COc1ccc2[nH]c(-c3ccc(-c4ccccc4)cc3)c(CCNC(C)=O)c2c1
InChIKey: YWXMBCJNSVOXRD-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodoMLT from human MT2 receptor expressed in mouse NIH3T3 cells incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 384.48, ALogP 5.19, HBA 2, HBD 2, PSA 54.12, QED 0.48
Compound (SMILES): CCN(c1ccc(OC)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(-c3cnn(C)c3)cc1)=C2c1ccc(O)cc1
InChIKey: OTWRRAJKUOTPCS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
Measurement: Ki = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 557.67, ALogP 5.11, HBA 7, HBD 1, PSA 93.89, QED 0.32
Compound (SMILES): N#Cc1ccc(Nc2nccc(C(=O)Nc3cnccc3-c3ccc(F)cc3)n2)cc1
InChIKey: QLWFPXXGZGCHFQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAPK p38-alpha (unknown origin)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 410.41, ALogP 4.55, HBA 6, HBD 2, PSA 103.59, QED 0.5
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc21
InChIKey: POFRIXOEJZMCHH-IYBDPMFKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 492.55, ALogP 3.97, HBA 7, HBD 4, PSA 116.4, QED 0.48
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
InChIKey: PVTVUOZOPYPPBJ-FQEVSTJZSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7 by SEAP reporter gene based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 483.62, ALogP 2.7, HBA 10, HBD 4, PSA 132.37, QED 0.31
Compound (SMILES): COC1CCC(N2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIKey: NNFOIWKERPWWLN-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.56, ALogP 2.58, HBA 5, HBD 1, PSA 78.95, QED 0.73
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(=O)C1Cc2c([nH]c3ccccc23)CN1
InChIKey: QSATYTMYQAUJGT-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 435.57, ALogP 5.16, HBA 2, HBD 2, PSA 48.13, QED 0.44
Compound (SMILES): Cn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(F)cn2)n1
InChIKey: OAUWJBUJGOVSTR-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of N-terminal GST-tagged recombinant human CK1 delta expressed in Escherichia coli BL21 cells using PLSRTL-pS-VA-pS-LPGL as substrate measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 293.31, ALogP 3.16, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): CC(C)c1cc(N[C@H]2C[C@H](N)C2)n2nccc2n1
InChIKey: CDVYLHGEJHJTQG-MGCOHNPYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/Cyclin D1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 4875 nM (pChEMBL 5.309999942779541)
Descriptors: MW 245.33, ALogP 1.75, HBA 5, HBD 2, PSA 68.24, QED 0.86
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: RTXMIDTYQYABCP-KRWDZBQOSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7
Measurement: EC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 454.58, ALogP 2.29, HBA 10, HBD 4, PSA 136.03, QED 0.36
Compound (SMILES): C[C@@H](CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)Nc1ncnc2ccn(C)c12
InChIKey: XKJVWHRDHHMFQB-AWEZNQCLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 483.43, ALogP 3.08, HBA 7, HBD 1, PSA 83.36, QED 0.58
Compound (SMILES): CN(C)C(C)(C)C(=O)Nc1cc(F)c2c(c1)CC(CNCCC1CN(c3cnc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIKey: ATNSPUQRDBKCOK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by electrophysiological patch clamp assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 555.61, ALogP 1.95, HBA 9, HBD 3, PSA 138.02, QED 0.4
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)s1)C(F)(F)Br
InChIKey: QJBZKGIEISLBPK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (39 to 402 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 335.13, ALogP 2.53, HBA 5, HBD 1, PSA 67.77, QED 0.88
Compound (SMILES): CN1CCC(NC(=O)OCC#Cc2ccc(OCc3nnc(SC4C=CCCC4)n3-c3cccnc3)c(F)c2F)CC1
InChIKey: JZVGAXDVXRQJKE-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells expressing UbG76V-GFP/ODD-Luc assessed as accumulation of Ub-GFP incubated for 6 hrs by confocal microscopic analysis
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 594.69, ALogP 4.89, HBA 9, HBD 1, PSA 94.4, QED 0.29
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1I)NC(=O)CNCCc1ccccc1
InChIKey: ZXYRWUDPUZZKRH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.35, ALogP 2.33, HBA 5, HBD 2, PSA 76.66, QED 0.3
Compound (SMILES): COC[C@@]1(N)CCCN(c2cnc(-c3ccc(F)cc3F)cc2Cn2cnc3c(N)ncnc32)C1
InChIKey: DGGOQICQTAGRMC-XMMPIXPASA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of NSD3 degradation in human KMS-11 cells assessed as reduction in H3K36me2 levels by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 480.52, ALogP 2.74, HBA 9, HBD 2, PSA 121, QED 0.43
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N3CCc4cc(Cn5nc(-c6ccc7oc(N)nc7c6)c6c(N)ncnc65)ccc4C3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: CHLJLODIXLIFHL-VPQIPYMUSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 1776.14
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)c1ccc(COc2cccc(OCc3ccccc3)c2)cc1
InChIKey: HXEPPXMJHUHZMH-DEOSSOPVSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using NBD-Sph as substrate by fluorescent plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.5, ALogP 3.93, HBA 4, HBD 1, PSA 81.86, QED 0.59
Compound (SMILES): Cc1cc(-c2cncnc2C2CCN(CC(=O)N3CCOCC3)CC2)on1
InChIKey: NNUKVQHBTUAXKL-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by microbeta scintillation counting analysis
Measurement: Ki = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 371.44, ALogP 1.48, HBA 7, HBD 0, PSA 84.59, QED 0.8
Compound (SMILES): C[C@](O)(Cn1cnc2cc(F)c(F)cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: AAWBMXWWQANKPE-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 424.33, ALogP 3.59, HBA 5, HBD 2, PSA 90.94, QED 0.63
Compound (SMILES): FC(F)Oc1cc(-n2cc(CNc3ncco3)nn2)ccc1Cl
InChIKey: NMHURWAAXYDILD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: NMDA receptor FLIPR assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 149 mM NaCl, 4 mM KCl, 2 mM CaCl2, and 1.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (149 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to EC80 (standard assay) or EC40 (HTS assay) is used to maximize the assay's signal window or the ability to detect NMDA receptor antagonists and negative allosteric modulators, respectively. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 341.71, ALogP 3.12, HBA 7, HBD 1, PSA 78, QED 0.74
Compound (SMILES): O[C@]1(C(F)(F)F)CCCC[C@H]1Nc1ccc(Cl)c(F)c1
InChIKey: YCSCTJKEBOGQEI-VXGBXAGGSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 311.71, ALogP 4.13, HBA 2, HBD 2, PSA 32.26, QED 0.81
Compound (SMILES): N#CCc1cnc(-c2ccc3ccccc3c2)n1-c1ccnc(Nc2cccc(C(=O)C3CC3)c2)n1
InChIKey: ZUYSNKSNKMMPMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 470.54, ALogP 5.88, HBA 7, HBD 1, PSA 96.49, QED 0.3
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2[nH]ccc2c1
InChIKey: YDOQCMXWZVEJMN-WJDWOHSUSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 2.92, HBA 3, HBD 3, PSA 69.28, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2)nc1
InChIKey: DOPLSTZDQOBCEK-CYBMUJFWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 409.2 nM (pChEMBL 6.389999866485596)
Descriptors: MW 429.42, ALogP 2.15, HBA 5, HBD 3, PSA 117.42, QED 0.69
Compound (SMILES): C=CC(=O)NCCn1ccnc1-c1ccccc1
InChIKey: OJYAMYJWYHTRLH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L3 (SINGLE PROTEIN), Homo sapiens
UniProt: P15374
Assay: Inhibition of human UCHL3 incubated for 1 hr
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 241.29, ALogP 1.85, HBA 3, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): C[C@@H]1CC[C@@H]([C@@](C)(O)CNCCCCc2ccccc2)[C@@H](O)C1
InChIKey: UGJMLKYDYHMDDP-LMCOJAPRSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from rat liver membrane sigma 2 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 319.49, ALogP 3.15, HBA 3, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCCc3cn(CCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5ccc6oc(N)nc6c5)c5c(N)ncnc54)nn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: SSCGARDPFCUSOD-STZJFXDCSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1650.03