lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: QLIIRQZTJJMJDY-PIJHVLQJSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Agonist activity at human GABAB expressed in HEK293T cells co-transfected with human CaV2.2 channel assessed as inhibition of CaV2.2-mediated Ba2+ peak-current amplitude at -80 to 10 mV holding potential after 72 hrs by whole cell patch clamp assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1807.01
Compound (SMILES): Cc1cn(C2CCN(Cc3cc(Oc4ccccc4)ccn3)CC2)c(=O)[nH]c1=O
InChIKey: QLEFPHRANNVBDM-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 392.46, ALogP 2.87, HBA 6, HBD 1, PSA 80.22, QED 0.72
Compound (SMILES): NCCCC[C@@]1(C(=O)O)CN(Cc2ccccc2)CCP1(=O)O
InChIKey: ZNSVXALGZJWZDW-INIZCTEOSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 340.36, ALogP 1.73, HBA 4, HBD 3, PSA 103.86, QED 0.52
Compound (SMILES): CN1C(N)=N[C@](C)(c2cc(-n3[se]c4ccccc4c3=O)ccc2F)CS1(=O)=O
InChIKey: FJVCAGIZTCPEQF-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) using Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-Dnp-OH as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 467.38
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNC(=O)/C=C/c3ccccc3)c2C1=O
InChIKey: ZXBHZCBQIFNSPP-ACCUITESSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 = 578.1 nM (pChEMBL 6.239999771118164)
Descriptors: MW 578.63, ALogP 3.36, HBA 6, HBD 2, PSA 128.88, QED 0.34
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=S)NC(c1ccccc1)c1ccccc1
InChIKey: NDBPANBCCKECLK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 438.63, ALogP 3.53, HBA 4, HBD 4, PSA 101.35, QED 0.19
Compound (SMILES): COC(=O)c1cccc(Cn2c(=O)cc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c2=O)c1
InChIKey: LOMSDFFGKJNOEH-JOCHJYFZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 473.53, ALogP 1.69, HBA 9, HBD 1, PSA 123.35, QED 0.54
Compound (SMILES): CNc1cc(Oc2c(C)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2Cl)ncn1
InChIKey: PEIKXUOEORFVSB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 451.84, ALogP 5.94, HBA 5, HBD 3, PSA 88.17, QED 0.45
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]ccc4c3N3CC4(CNC(=O)C4)C3)ccc21
InChIKey: BJPHVUSJAYRTGI-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of tracer 236 binding to recombinant human His-tagged full length CDK8/Cyclin C expressed in baculovirus expression system by Lanthascreen assay
Measurement: IC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 372.43, ALogP 2.44, HBA 5, HBD 2, PSA 78.84, QED 0.57
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCCN(c3ccccc3)CC2)(c2ccccc2)N1
InChIKey: XEMYXSGQAMRBSA-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 406.49, ALogP 2.24, HBA 4, HBD 2, PSA 81.75, QED 0.75
Compound (SMILES): CCCCc1[nH]c(=O)c(C(=O)N(C)CCc2ccc(Cl)cc2)c(O)c1-c1c(OC)cccc1OC
InChIKey: HQNPYEHFAWFXRM-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 499.01, ALogP 5.08, HBA 5, HBD 2, PSA 91.86, QED 0.41
Compound (SMILES): COc1cc(OC)cc(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c1
InChIKey: SIHZJQZSPAIYMX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using biotinylated-EQEDEPEGDYFEWLE peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 338.37, ALogP 3.16, HBA 4, HBD 1, PSA 70.69, QED 0.8
Compound (SMILES): CNCc1ccc2c(c1)[C@H](NC(=O)C(=O)Nc1ccc(Cl)c(F)c1)[C@@H](CNC(=N)N)[C@@H]2CCCO.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: USIYFONAAMDITK-NHSWWBFWSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 AD8 infected in dog Cf2Th-CD4/CCR5 cells assessed as inhibition of viral entry incubated for 30 mins prior to infection and and further incubated for 48 to 72 hrs in presence of firefly D-luciferin free acid and ATP by single-round infection luciferase assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 504.99, ALogP 1.96, HBA 5, HBD 7, PSA 152.36, QED 0.16
Compound (SMILES): COc1ccc(C)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C#N
InChIKey: QVQNTTJRHZUHHX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 410.5, ALogP 3.59, HBA 7, HBD 0, PSA 97.87, QED 0.65
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C=O)c(O)cc(C)c2O1)CCC=C(CO)CO
InChIKey: IFOZQKOAQUECCJ-QVUXMDAISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 456.62, ALogP 5.74, HBA 5, HBD 3, PSA 86.99, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Oc2ccncn2)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: UFOWTGKMZRYQED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 374.32, ALogP 4.93, HBA 4, HBD 2, PSA 76.14, QED 0.68
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(NC3CN4CCC3CC4)c2)ncc1C(F)(F)F
InChIKey: RCWDXZYPPRQDAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 418.43, ALogP 3.05, HBA 8, HBD 3, PSA 101.79, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)N=C(C1=CCNCC1)c1cc(F)ccc1N2
InChIKey: NZTNTJJXYHMEGN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor (unknown origin) expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.37, ALogP 4.23, HBA 3, HBD 2, PSA 36.42, QED 0.83
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3c(=O)n(C)ccc3c2)[nH]1
InChIKey: HRMSPADHUDDHPW-FTJBHMTQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 531.7, ALogP 4.75, HBA 6, HBD 2, PSA 100.09, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(/CS(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: KKEICQQVQJROGA-GFMRDNFCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 7373 nM (pChEMBL 5.130000114440918)
Descriptors: MW 463.97, ALogP 3.28, HBA 6, HBD 2, PSA 118.69, QED 0.41
Compound (SMILES): N#CCCn1cc(-c2nc(Nc3ccc4c(c3)CCN4C(=O)C3(C#N)CC3)ncc2F)cn1
InChIKey: UAMFEMWXKGSBCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 442.46, ALogP 3.33, HBA 8, HBD 1, PSA 123.52, QED 0.62
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(C#N)c(-c4c(C)[nH]c5ccccc45)n3)cc2)CC1
InChIKey: PZGXSHMVAJZHIL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Glu/Tyr peptide substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 451.53, ALogP 4.22, HBA 6, HBD 2, PSA 100.94, QED 0.48
Compound (SMILES): O=C(O)C1(C[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(-c4cc(F)cc(OC(F)F)c4)ccc3O2)COC1
InChIKey: CQEKGPURZXNJRM-FQEVSTJZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 617.52, ALogP 5.56, HBA 6, HBD 1, PSA 102.37, QED 0.33
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CC3
InChIKey: HLKQPYUVQYSQSX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells by Ellman's method
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 276.38, ALogP 4.03, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): N#Cc1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: LCSSVRYMQCYXOP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human full length GSK3beta expressed in baculovirus in Sf9 insect cells using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 2.94, HBA 3, HBD 2, PSA 81.57, QED 0.75
Compound (SMILES): COc1ccc2nc(O)c(/C=N/n3c(=S)[nH]nc(Cc4cc(OC)c(OC)c(OC)c4)c3=O)cc2c1
InChIKey: KOGLCIMBIYSRMX-BRJLIKDPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition by colorimetric analysis
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 509.54, ALogP 3.06, HBA 11, HBD 2, PSA 133.08, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C(\C(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: ROTDUQXCMDMKIU-HMMYKYKNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 186.7 nM (pChEMBL 6.730000019073486)
Descriptors: MW 442.52, ALogP 2.94, HBA 6, HBD 2, PSA 123.4, QED 0.43
Compound (SMILES): C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(F)cc5)cc4)[nH]c23)CC1
InChIKey: PVEZQUONGYCJDT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 471.49, ALogP 3.7, HBA 5, HBD 2, PSA 105.72, QED 0.43
Compound (SMILES): COc1cc(-c2cccc(-c3cccc(-c4ccc(CNC5CCOCC5)c(OC)c4)c3C)c2C)ccc1CNC1CCOCC1
InChIKey: OXGUMWAYJCVKBK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 620.83, ALogP 7.86, HBA 6, HBD 2, PSA 60.98, QED 0.18
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCNC(=N)N)NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PRPSLWLCCSUXRU-PFJBEOSVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 874.11, ALogP 0.25, HBA 12, HBD 9, PSA 263.45, QED 0.06
Compound (SMILES): C=CC(=O)N1CC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(F)cc5)cc4)[nH]c23)C1
InChIKey: VVAORPOUMHZPJW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 445.45, ALogP 3.47, HBA 5, HBD 2, PSA 105.72, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(O)c(NC(=O)c4cccc(CCC(C)C)c4)c(=O)oc3c2)cc1
InChIKey: WYZMJKWWOCAKCO-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 520.61, ALogP 5.45, HBA 6, HBD 3, PSA 125.71, QED 0.27
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc(NC1CCC1)c1ccncc12.[Na+]
InChIKey: OQYQGWMSECHGOA-UHFFFAOYSA-M
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 292.34, ALogP 4.05, HBA 3, HBD 2, PSA 62.22, QED 0.71
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)NCCCCOc1ccc(-c2cc3c(s2)C(=O)C(=O)NC3=O)cc1
InChIKey: KVPPLHSWBAHCGH-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of recombinant human PTP4A3
Measurement: IC50 = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 520.65, ALogP 4.75, HBA 6, HBD 2, PSA 101.57, QED 0.28
Compound (SMILES): COc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(F)cc(C(F)(F)F)c3)OC(=O)N12
InChIKey: PGXIJGWPCASFCG-GSBZAIBZSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 691.57, ALogP 9.75, HBA 4, HBD 1, PSA 76.07, QED 0.2
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)ccn1
InChIKey: LRRNEVZVWAWLGH-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 524.59, ALogP 4.84, HBA 5, HBD 1, PSA 57.7, QED 0.43
Compound (SMILES): CCN(C(=O)C1CC1)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: CMQMOJCDJKWOJP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 556.71, ALogP 4.49, HBA 5, HBD 2, PSA 94.74, QED 0.41
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCNCc3ccccc3)ccc12
InChIKey: ILJHUUYDAAICRS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.44, ALogP 4.63, HBA 4, HBD 1, PSA 51.47, QED 0.48
Compound (SMILES): COc1ccc(OC)c(-n2c3c(cc(-c4cn(-c5ccc(Cl)cc5)cn4)c2=O)C(=O)CC(C)(C)C3)c1
InChIKey: OOUXTSRIRIQYCC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 503.99, ALogP 5.52, HBA 7, HBD 0, PSA 75.35, QED 0.36
Compound (SMILES): Cc1cc(-c2cn(C)c3ncnc(N)c23)ccc1NC(=O)c1cn(CC2CCOCC2)cc(-c2ccc(F)cc2)c1=O
InChIKey: YYFOSKNQHFIIIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 566.64, ALogP 5.17, HBA 8, HBD 2, PSA 117.06, QED 0.29
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(Nc1ncccc1C)c1ccc(=O)[nH]c1C2
InChIKey: ADLVNLULCIKZGB-MEKFFGMDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as a substrate incubated for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.44, ALogP 3.85, HBA 3, HBD 2, PSA 57.78, QED 0.82
Compound (SMILES): CCCCc1oc2ccc(NC(=O)NC3CCCC3)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: WODRBGAJCAITNX-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 589.82, ALogP 8.74, HBA 5, HBD 2, PSA 83.81, QED 0.11
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIKey: TVGSEUZKRHWEAC-VMPREFPWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 532.61, ALogP 5.72, HBA 3, HBD 3, PSA 61.36, QED 0.23
Compound (SMILES): Cc1cccc(CNCCOc2cccc3c2CCN3Cc2ccccc2)c1
InChIKey: IHQMUBXDTGCLJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 1469 nM (pChEMBL 5.829999923706055)
Descriptors: MW 372.51, ALogP 4.73, HBA 3, HBD 1, PSA 24.5, QED 0.58
Compound (SMILES): CC1(O)CCN(Cc2ccc3snc(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)c3c2)C1
InChIKey: SHFZRWSGZDWREC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 177.1 nM (pChEMBL 6.75)
Descriptors: MW 508.04, ALogP 6.09, HBA 7, HBD 2, PSA 66.85, QED 0.34
Compound (SMILES): Fc1cccc(-c2n[nH]cc2N2CCNCC2)c1
InChIKey: GEFRGFSOXCXXSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 246.29, ALogP 1.63, HBA 3, HBD 2, PSA 43.95, QED 0.85
Compound (SMILES): Cc1ccccc1-c1nc2c(N)ncn(Cc3c(Cl)cccc3Cl)c-2n1
InChIKey: OAGNWWLJSOJIFV-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of recombinant human LMPTP-A using OMFP or pNPP as substrate by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 384.27, ALogP 4.69, HBA 5, HBD 1, PSA 69.62, QED 0.56
Compound (SMILES): CC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](c3ccnc4ccc(F)cc34)C[C@@H]21
InChIKey: PZFCCDACDZEZSJ-SYMSHFKGSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in mouse Panc02 cells assessed as reduction in NFK level incubated for 48 hrs by RFMS analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.9, ALogP 5.59, HBA 2, HBD 1, PSA 41.99, QED 0.61
Compound (SMILES): Cc1ccc(Nc2ccccc2C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: CPGBITKHHPQFPE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as fluorescence by microplate reader
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 369.47, ALogP 5.19, HBA 2, HBD 3, PSA 56.92, QED 0.44
Compound (SMILES): CC(C)n1cnnc1-c1ccc2[nH]nc(-c3cccc(-n4cnc(C5CC5)c4)c3)c2c1
InChIKey: VCZDTVSFMBOPOC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRP kinase assay
Measurement: IC50 = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 409.5, ALogP 5.13, HBA 6, HBD 1, PSA 77.21, QED 0.44
Compound (SMILES): Cn1cc(-n2cnc3c(NCc4nc5cc(F)c(F)cc5[nH]4)nc(N4CCOCC4)nc32)cn1
InChIKey: JVTYTNXXRWZBHG-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of casein kinase 1delta (unknown origin)
Measurement: IC50 > 9900 nM (pChEMBL 5.004000186920166)
Descriptors: MW 466.46, ALogP 2.15, HBA 10, HBD 2, PSA 114.6, QED 0.41
Compound (SMILES): C[C@@H]1CN(c2cc(-c3cc4c(c(-c5cc(O)cc(F)c5)c3)CNC4=O)ccn2)C[C@H](C)O1
InChIKey: OAEUCSXHOVTVLK-GASCZTMLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by HTRF assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 433.48, ALogP 4.12, HBA 5, HBD 2, PSA 74.69, QED 0.65
Compound (SMILES): C=C(C)/C=C/C/C(C)=C/CC[C@]1(C)C=Cc2c(cc(C)c(C(=O)O)c2O)O1
InChIKey: MJYBQQHVDSJBCN-VRHCWRORSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated with substrate for 10 mins followed by enzyme addition and measured for 10 mins by absorbance based analysis
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.47, ALogP 5.81, HBA 3, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc(CCNC2CC(F)(F)C2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: YITPARNUAGNIBK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 642.53, ALogP 7.73, HBA 7, HBD 3, PSA 97.4, QED 0.14
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCCOc4ccc5cccnc5c4)CC[C@]3(C)CC[C@]12C
InChIKey: SKZDKPFRYXNBCZ-MPOPNXFASA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 621.82, ALogP 8.78, HBA 6, HBD 1, PSA 85.72, QED 0.27
Compound (SMILES): NC1CC12CCc1ccccc12
InChIKey: SGGAHRNIDLQRJU-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 (172 to 852 residues) using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 159.23, ALogP 1.6, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): COc1cc(OC)cc(N(CCNC2COC2)c2ccc3ncc(-c4cnn(C)c4)c(=O)n3c2)c1
InChIKey: NQFVNMYFZYQWFU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 476.54, ALogP 2.24, HBA 10, HBD 1, PSA 95.15, QED 0.39
Compound (SMILES): O=C1N/C(=N\c2nnc(-c3ccc(O)cc3)s2)S/C1=C\c1ccccc1
InChIKey: SYCHANOVJYXIAL-UVTDQMKNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 380.45, ALogP 3.8, HBA 7, HBD 2, PSA 87.47, QED 0.67
Compound (SMILES): Cc1cc(COc2ccc(C(F)(F)F)cc2C)cc(C(=O)O)c1
InChIKey: DETLVKOXLCNRCJ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 324.3, ALogP 4.6, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3ccccc3)c(C)c2C(=O)O)cc(C)c1Cl
InChIKey: AOXOWEDKUFGXDZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 475.99, ALogP 5.38, HBA 5, HBD 1, PSA 85.6, QED 0.44
Compound (SMILES): Fc1cc2[nH]ncc2c2c3c(c(-c4c[nH]nc4C(F)(F)F)nc12)CCCC3
InChIKey: QZEZKSMIUTYGRU-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 375.33, ALogP 4.54, HBA 3, HBD 2, PSA 70.25, QED 0.48
Compound (SMILES): O=C(NO)c1ccc(CN2CCCCc3cc(Cl)ccc32)cc1
InChIKey: IQDUEAVZOHIZHX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 330.81, ALogP 3.8, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): CCC(=O)CCc1ccc(O)c(O)c1
InChIKey: UDDJHNSPTJHUSO-UHFFFAOYSA-N
Target: Islet amyloid polypeptide (SINGLE PROTEIN), Homo sapiens
UniProt: P10997
Assay: Inhibition of islet amyloid polypeptide (unknown origin) aggregation after 24 hrs by thioflavin T based fluorescence assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 194.23, ALogP 2.01, HBA 3, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): O=C(CSc1nc2ccccc2n2cnnc12)Nc1ccc(C(=O)Nc2ccccn2)cc1
InChIKey: NHJBDPLYEDYPPR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 455.5, ALogP 3.66, HBA 8, HBD 2, PSA 114.17, QED 0.38
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C3CCN(C)CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: RYQKZEFCGLDZCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by cell free assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 631.68, ALogP 4.15, HBA 10, HBD 1, PSA 114.59, QED 0.32
Compound (SMILES): CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: CWBYBEFQMVECKC-IPWKFYNUSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at N-terminal HA-tagged human TGR5 expressed in HEK293 cells assessed as reduction in intracellular cAMP levels incubated for 30 mins by Lance Ultra cAMP assay
Measurement: EC50 = 13.04 nM (pChEMBL 7.880000114440918)
Descriptors: MW 529.81, ALogP 7.92, HBA 3, HBD 2, PSA 75.63, QED 0.39
Compound (SMILES): COc1ccc(Br)cc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: PJQXOWLFWLVNJN-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 398.22, ALogP 2.81, HBA 5, HBD 2, PSA 91.22, QED 0.77
Compound (SMILES): CNC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: QYQGTLDZMLXNSI-YZPNIYKUSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at N-terminal HA-tagged human TGR5 expressed in HEK293 cells assessed as reduction in intracellular cAMP levels incubated for 30 mins by Lance Ultra cAMP assay
Measurement: EC50 = 17.81 nM (pChEMBL 7.75)
Descriptors: MW 515.78, ALogP 7.53, HBA 3, HBD 2, PSA 75.63, QED 0.41
Compound (SMILES): Fc1ccc2c(C3CCN(CCCCOc4ccc(CN5CCOCC5)cc4)CC3)noc2c1
InChIKey: RIDMUSSNFOKJBO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 467.59, ALogP 4.84, HBA 6, HBD 0, PSA 50.97, QED 0.42
Compound (SMILES): CN(C)C(=O)c1ccc2cc(CCNc3ccnc4ccc(C#N)cc34)ccc2c1
InChIKey: YONMYTMORGTPSC-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyclin C incubated for 60 min FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 394.48, ALogP 4.62, HBA 4, HBD 1, PSA 69.02, QED 0.54
Compound (SMILES): Cc1nc(-c2ccccc2)n(O)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: TWIOTLCGPUGEGI-QFIPXVFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 484.51, ALogP 3.77, HBA 6, HBD 4, PSA 133.55, QED 0.28
Compound (SMILES): CNC(=O)c1cc(-c2ccc(C#N)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: FPPYIHWKGHFWRW-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 336.78, ALogP 3.42, HBA 4, HBD 1, PSA 70.71, QED 0.8
Compound (SMILES): CC(C)CCN1C(=O)OC(C(C)C)c2cnc(Nc3ccc(O)cc3)nc21
InChIKey: QWHONHLOGLNYCP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of RSK4 (unknown origin) incubated for 40 mins in presence of ATP and lipid substrate by Kinase-Glo plus luminescence assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 370.45, ALogP 4.63, HBA 6, HBD 2, PSA 87.58, QED 0.72
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc2c(c1)CC(=O)N2CCCN1CCOCC1
InChIKey: MMXQZUUCRKYESL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 10 mins followed by tripeptide substrate addition and measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 476.6, ALogP 3.86, HBA 6, HBD 2, PSA 87.9, QED 0.51
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N[C@@H](CO)c4ccccc4)n3)cc12
InChIKey: WQCXLUNOPQPYFK-IBGZPJMESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of ATP by FRET based LANCE assay
Measurement: IC50 = 6.04 nM (pChEMBL 8.220000267028809)
Descriptors: MW 345.41, ALogP 3.47, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): CCCC[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIKey: UYJROBYUUYPCNR-OCCSQVGLSA-N
Target: Lon protease homolog, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P36776
Assay: Inhibition of LONP1 (unknown origin) using QXL520-YRGITCSGRQK(5-FAM)-NH2 peptide as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 350.23
Compound (SMILES): Cc1c(-c2ccc(O)cc2)c(=O)n2nc(-c3ccccc3)c(N3CCCCC3)c2n1C
InChIKey: TZXTVFZQZBCYOF-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 414.51, ALogP 4.37, HBA 6, HBD 1, PSA 62.77, QED 0.54
Compound (SMILES): Nc1ccc(Cl)cc1-c1cnn[nH]1
InChIKey: LLSXNXRQHHVPLS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 194.62, ALogP 1.71, HBA 3, HBD 2, PSA 67.59, QED 0.68
Compound (SMILES): O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)c12
InChIKey: AEDDIBAIWPIIBD-XQOGOWKJSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 422.34, ALogP -0.72, HBA 11, HBD 8, PSA 201.28, QED 0.19
Compound (SMILES): CC1(C)C[C@H](Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC(C)(C)[C@H]1O
InChIKey: JRKIWLCZVXSNKH-UKIBZPOASA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.51, ALogP 4.97, HBA 6, HBD 3, PSA 93.86, QED 0.6
Compound (SMILES): N#Cc1ccc(Nc2ncc(C(F)(F)F)c(NC3CCCNC3)n2)cn1
InChIKey: JHGCWXYNYWHEJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 363.35, ALogP 2.67, HBA 7, HBD 3, PSA 98.55, QED 0.77
Compound (SMILES): Cl.Nc1cccc2cc(S(=O)(=O)NCc3ccccc3)ccc12
InChIKey: AAKYWGGYXHRYCA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.39, ALogP 2.9, HBA 3, HBD 2, PSA 72.19, QED 0.73
Compound (SMILES): COc1cccc(Cc2ccnc(N3CCc4c(C(N)=O)cccc43)c2)c1
InChIKey: OZNQPYVWPGYGLH-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 359.43, ALogP 3.47, HBA 4, HBD 1, PSA 68.45, QED 0.76
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2cn[nH]c2)cc1
InChIKey: UKQVPEQRJSFWRK-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.45, ALogP 2.37, HBA 6, HBD 3, PSA 101.74, QED 0.62
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(O[C@@H]3CCCNC3)c2)ncc1-c1cnn(C(F)(F)F)c1
InChIKey: HUFFAXWVNRDSDQ-CQSZACIVSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 459.44, ALogP 3, HBA 10, HBD 3, PSA 125.6, QED 0.51
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1OCCc2ccc(Cl)cc21
InChIKey: HKIARJIHQHADQP-MHPKPXDFSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 579.1, ALogP 3.16, HBA 10, HBD 3, PSA 153.73, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C(=O)NCc4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: IRQCUSVEDQIEAO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 663.73, ALogP 5.09, HBA 8, HBD 3, PSA 157.27, QED 0.18
Compound (SMILES): CC1(C)CCc2cc(F)ccc2N1Cc1ccc(C(=O)NO)cc1
InChIKey: ZBEQGZLGWWZPPB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: HDAC Enzyme Activity Inhibition Assay (In Vitro): The effectiveness, or potency, of a present HDACI with respect to inhibiting the activity of an HDAC is measured by an IC50 value. The quantitative IC50 value indicates the concentration of a particular compound that is needed to inhibit the activity of an enzyme by 50% in vitro. Stated alternatively, the IC50 value is the half maximal (50%) inhibitory concentration of a compound tested using a specific enzyme, e.g., HDAC, of interest. The smaller the IC50 value, the more potent the inhibiting action of the compound because a lower concentration of the compound is needed to inhibit enzyme activity by 50%.In preferred embodiments, a present HDACI inhibits HDAC enzymatic activity by about at least 50%, preferably at least about 75%, at least 90%, at least 95%, or at least 99%.Compounds of the present invention were tested for IC50 values against both HDAC6 and HDAC1. In some embodiments, a present compound also was tested against HDAC1, 2, 3, 4, 5, 8, 10, and 11. The tested compounds showed a range of IC50 values vs. HDAC6 of about 1 nm to greater than 30 μm, and a range of IC50 values vs. HDAC1 of about 91 nm to greater than 30 μm. Therefore, in some embodiments, a present HDACI is a selective HDAC6 inhibitor which, because of a low affinity for other HDAC isozymes, e.g., HDAC1, give rise to fewer side effects than compounds that are non-selective HDAC inhibitors.In some embodiments, the present HDACIs interact with and reduce the activity of all histone deacetylases in a cell. In some preferred embodiments, the present HDACIs interact with and reduce the activity of fewer than all histone deacetylases in the cell. In certain preferred embodiments, the present HDACIs interact with and reduce the activity of one histone deacetylase (e.g., HDAC-6), but do not substantially interact with or reduce the activities of other histone deacetylases (e.g., HDAC-1, HDAC-2, HDAC-3, HDAC-4, HDAC-5, HDAC-7, HDAC-8, HDAC-9, HDAC-10, and HDAC-11).
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.39, ALogP 3.68, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): O=C1CCCc2c1cnn2-c1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: QTBNOGKZOZCZBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 412.43, ALogP 3.1, HBA 7, HBD 1, PSA 124.2, QED 0.51
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(Cc4ccncc4)CC3)c(O)cc(O)c12
InChIKey: VVBZPBWLCKEFCR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.5, ALogP 3.29, HBA 8, HBD 3, PSA 110.27, QED 0.42
Compound (SMILES): COC(=O)c1cccc2cc(Oc3ccc4c(c3)COB4O)ccc12
InChIKey: UDPYXZBRNWKHGL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) assessed as hydrolysis of [3H]-cGMP into [3H]-GMP incubated for 30 mins by scintillation of proximity assay
Measurement: IC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 334.14
Compound (SMILES): O=C(NCc1ccc(O)cc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: QCBNUFQESUKTQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 10290 nM (pChEMBL 4.989999771118164)
Descriptors: MW 310.27, ALogP 3.73, HBA 2, HBD 3, PSA 61.36, QED 0.81
Compound (SMILES): CN(C)c1ccc(C2OB(O)c3cccc(F)c32)cc1
InChIKey: XBNZCPAWEBAFJL-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)
Measurement: IC50 = 20730 nM (pChEMBL 4.679999828338623)
Descriptors: MW 271.1
Compound (SMILES): COc1ccc2nc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)sc2c1
InChIKey: KCNZLXDROLSJEU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.23, ALogP 4.5, HBA 4, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(nn4)OCCO5)CO3)c2c1
InChIKey: DSAGBJCBALJSSU-WRPOGVCQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 472.47, ALogP 1.38, HBA 10, HBD 2, PSA 117.08, QED 0.52
Compound (SMILES): CCc1cc(Nc2nc(NCc3ccc(F)cc3)nc3ccccc23)n[nH]1
InChIKey: MYVXPLSILQDDFA-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 362.41, ALogP 4.41, HBA 5, HBD 3, PSA 78.52, QED 0.47
Compound (SMILES): CC(=O)c1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QQFNWKWDDCPIJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 787.1 nM (pChEMBL 6.099999904632568)
Descriptors: MW 361.42, ALogP 1.26, HBA 5, HBD 3, PSA 118.36, QED 0.64