lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCNC2)cn(C)c1=O
InChIKey: DLMFIMLFTFFNRJ-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 2.71, HBA 5, HBD 1, PSA 51.85, QED 0.8
Compound (SMILES): COc1ccc(C(C)(C)C(=O)N2C[C@H](F)C[C@@H]2C(=O)Nc2ccc3[nH]ncc3n2)cc1
InChIKey: QGUMABWCEIISFK-RDTXWAMCSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 in human LK2 cells assessed as reduction in intracellular H3K27 acetylation incubated for 3 hrs by chemiluminescence based ELISA
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 425.46, ALogP 2.82, HBA 5, HBD 2, PSA 100.21, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCc2ccc(B(O)O)o2)cc1
InChIKey: ADDSNVIXJVWZBN-INIZCTEOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20s immunoproteasome beta-5i subunit
Measurement: IC50 = 57200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 465.34
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCC3(c4ccccn4)CCOC4(CCCC4)C3)CC2)n1
InChIKey: BHXTZGOVTCBSLC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 474.57, ALogP 5.07, HBA 5, HBD 0, PSA 41.49, QED 0.61
Compound (SMILES): COc1ccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(O)cc4)c3c(=O)[nH]2)cc1
InChIKey: DAAPNBPHIOLYEB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP-1 incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.47, ALogP 3.33, HBA 6, HBD 3, PSA 113.54, QED 0.37
Compound (SMILES): CC1(C)CC(=O)c2ccc(OC[C@H](O)CNCCc3ccc(S(C)(=O)=O)cc3)cc2O1
InChIKey: FHOYRLXKRQKLQD-QGZVFWFLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 447.55, ALogP 2.41, HBA 7, HBD 2, PSA 101.93, QED 0.57
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1
InChIKey: JPWPFXUIMVYLLR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 435.41, ALogP 5.55, HBA 5, HBD 2, PSA 79.8, QED 0.43
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccc(CNc3n[nH]c4ccccc34)cc2)CC1
InChIKey: KQJLZRGTGDJVEX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 3435 nM (pChEMBL 5.460000038146973)
Descriptors: MW 457.51, ALogP 3.91, HBA 4, HBD 2, PSA 81.33, QED 0.48
Compound (SMILES): CC(C)C1CN(Cc2ccc3c(-c4cnn(C)c4)cc(C(N)=O)nc3c2)CCO1
InChIKey: CEYSPTOVUHBTPP-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 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 393.49, ALogP 2.59, HBA 6, HBD 1, PSA 86.27, QED 0.72
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cccc3cc(Cl)cnc23)cn1
InChIKey: PXSPDEKPDFNBRT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 440.98, ALogP 4.85, HBA 6, HBD 2, PSA 83.04, QED 0.47
Compound (SMILES): COc1ccccc1-c1cc2cc(CN3CC[C@H]3C(N)=O)ccc2o1
InChIKey: CZYLCEUXWDGHKU-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by luciferin based luminescence analysis
Measurement: IC50 = 1933 nM (pChEMBL 5.710000038146973)
Descriptors: MW 336.39, ALogP 3.17, HBA 4, HBD 1, PSA 68.7, QED 0.78
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@H](Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)C2)cc1
InChIKey: LHIXDFRNBOEPTF-IOSOZGCBSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of His-tagged human recombinant JNK2 expressed in baculovirus expression system incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 586.7, ALogP 4.84, HBA 8, HBD 2, PSA 107.76, QED 0.24
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCCNc2nonc2/C(=N\O)NCCc2ccc(F)cc2)s1
InChIKey: RBDBKKOQUALNLD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-Trp as substrate incubated for 1 hr
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 524.58, ALogP 3.25, HBA 10, HBD 4, PSA 150.45, QED 0.07
Compound (SMILES): Cc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)oc2c1
InChIKey: LTODFLOPNIDWJF-PTGBLXJZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma treated human HeLa cells incubated for 48 hrs by absorbance based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.93, ALogP 2.83, HBA 6, HBD 1, PSA 103.42, QED 0.48
Compound (SMILES): N#Cc1ccc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)cc1
InChIKey: NLNWAWLTIDFLRP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR LBD in human HepG2 cells incubated for 24 hrs by firefly luciferase reporter assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 410.87, ALogP 4.83, HBA 6, HBD 0, PSA 71.8, QED 0.42
Compound (SMILES): Oc1cccc(CCn2c(-c3cccc(-c4ccccc4)c3)n[nH]c2=S)c1O
InChIKey: VSFGDYYVSQICHC-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to NDM1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.48, ALogP 4.93, HBA 5, HBD 3, PSA 74.07, QED 0.33
Compound (SMILES): CCOC(=O)c1cnc(Nc2ccccc2-c2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: FJLPQHJEFXTDEY-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 522.63, ALogP 3.8, HBA 8, HBD 5, PSA 137.5, QED 0.13
Compound (SMILES): CC(C)(Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(N)=O
InChIKey: HIGNONZTHOPLMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full length-His6 tagged PIM1 (1 to 312 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using RSRHSSYPAGT as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: Ki = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.39, ALogP 1.46, HBA 6, HBD 2, PSA 106.66, QED 0.56
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)NC1CCC1
InChIKey: UDEUAGCGLONFRJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 7925.01 nM (pChEMBL 5.099999904632568)
Descriptors: MW 506.03, ALogP 2.9, HBA 7, HBD 6, PSA 140.3, QED 0.19
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)F)cc3)nc(NCC3(N)CC3)nc21
InChIKey: GCZTZEMIUHSPPR-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 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 359.38, ALogP 2.95, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: QQNAWVZZBOIDTN-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 587.6, ALogP 3.99, HBA 12, HBD 3, PSA 198.26, QED 0.11
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc(-c3ccccc3)n(-c3ccc(F)cc3)n2)cc1S(N)(=O)=O
InChIKey: PPZRTQDMVQKJEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 169.7 nM (pChEMBL 6.769999980926514)
Descriptors: MW 466.5, ALogP 3.67, HBA 6, HBD 3, PSA 132, QED 0.41
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)C3CCN(C)CC3)C2)cn(C)c1=O
InChIKey: KACJZUXQYMKNQA-HXUWFJFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 461.61, ALogP 3.29, HBA 6, HBD 0, PSA 63.37, QED 0.6
Compound (SMILES): CCOC(=O)Cn1c(Cc2cn3cc(C)sc3n2)nc2c1c(=O)[nH]c(=O)n2CC
InChIKey: NWAZKHUQSQHSTL-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of recombinant MBP-tagged full length human THP2 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 416.46, ALogP 1.08, HBA 10, HBD 1, PSA 116.28, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)CSC(=S)N3CCN(Cc4ccccc4)CC3)sc2c1
InChIKey: ILDXUIQIYSEQCT-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 = 296.6 nM (pChEMBL 6.53000020980835)
Descriptors: MW 521.72, ALogP 2.72, HBA 8, HBD 2, PSA 108.63, QED 0.48
Compound (SMILES): CC(C)[C@H](O)c1nc(-c2cnc(N)c(C(F)(F)F)c2)cn1C12CC(C1)C2
InChIKey: ZNLWKSRHKZKBQH-DPBGWIHLSA-N
Target: Protein delta homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P80370
Assay: Binding affinity to DLK (unknown origin) assessed as inhibition constant
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 366.39, ALogP 3.74, HBA 5, HBD 2, PSA 76.96, QED 0.86
Compound (SMILES): COc1ccc(SCCCNCCCCC2(O)CC2)cc1
InChIKey: FXODIKYCKZQGBH-UHFFFAOYSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O55143
Assay: Activation of SERCA2a in mouse HL-1 cells assessed as increase in caffeine-induced calcium release incubated for 2 hrs by FLIPR Calcium 6 dye based caffeine assay
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 309.48, ALogP 3.46, HBA 4, HBD 2, PSA 41.49, QED 0.49
Compound (SMILES): Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2ncccc21
InChIKey: KZJLLMSZJHWBHD-UHFFFAOYSA-N
Target: Diacylglycerol kinase zeta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13574
Assay: Inhibition of human DGK zeta using 1, 2-Dilauroyl-sn-glycerol as substrate by ADP-Glo kinase assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 491.5, ALogP 4.03, HBA 7, HBD 0, PSA 84.51, QED 0.31
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)OC[C@H]2O1
InChIKey: PIIMIOUHXLKEPY-PRSXHHODSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP-1 reporter cells incubated for 4 hrs in presence of lipofectamine 2000 by QUANTI-Luc assay
Measurement: EC50 = 673.1 nM (pChEMBL 6.170000076293945)
Descriptors: MW 626.42, ALogP 0.42, HBA 18, HBD 4, PSA 269.22, QED 0.22
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)c1cc3ccccc3o1)C2
InChIKey: NDHJABNMYOMGPH-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to human NLRP3 assessed as equilibrium dissociation constant by surface plasmon resonance assay
Measurement: Kd = 102.7 nM (pChEMBL 6.989999771118164)
Descriptors: MW 597.13, ALogP 5.61, HBA 6, HBD 1, PSA 98.08, QED 0.21
Compound (SMILES): Cn1c(=O)ccn(Cc2cc(-c3cccc(O)c3)on2)c1=O
InChIKey: LXPMXEWPWPRKJS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by rapidfire MS/MS analysis
Measurement: IC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 299.29, ALogP 0.96, HBA 7, HBD 1, PSA 90.26, QED 0.78
Compound (SMILES): CN1C(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](N2CCCC2=O)Cc2cccc(c2)Oc2cccc(c2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: HQDPSBJNBOLUSJ-DTXPUJKBSA-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 650.7, ALogP 4.19, HBA 5, HBD 2, PSA 108.05, QED 0.42
Compound (SMILES): Cc1nc2c(F)cc(-c3n[nH]c4ncc(-c5cccc(S(C)(=O)=O)c5)cc34)cc2n1C(C)C
InChIKey: NMIDELFSFNCISG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of GST-tagged human full-length recombinant TBK1 incubated for 1 hr in presence of ATP by Z'-Lyte based assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 463.54, ALogP 5.07, HBA 6, HBD 1, PSA 93.53, QED 0.4
Compound (SMILES): CS(=O)(=O)C[C@]1(O)CC[C@@](F)(C(=O)NCc2ccc(Cl)cc2Cl)c2cccnc21
InChIKey: WNBVYXKYYNCPRT-MOPGFXCFSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Pharmacological Assay: 1. Wash each well with 80 microL of assay buffer (20 mM HEPES, 1×HBSS, pH 7.4 adjusted with NaOH) three times and leave 20 microL using plate washer, ELx-405 Select CW (BIO-TEK).2. Add 20 microL of assay buffer containing 2.5 mM probenecid, 0.5 microM Fluo-4-AM (Molecular Probes) and 0.1% Pluronic F-127 to each well.3. Incubate the plate at 37° C. in 5% CO2 for 1 h.4. Wash each well with 80 microL of assay buffer (see below) three times and leave 20 microL using plate washer, ELx-405 Select CW (BIO-TEK).5. Test compounds were prepared at 100× the test concentration in DMSO by serial dilution with Biomek-FX liquid handling instrument. 33× diluted compound solutions in assay buffer were prepared in intermediate compound plate with Biomek-NX liquid handling instrument. A further 3× dilution occurred in below steps 6 and 7.6. Add 20 microL of 33× diluted compound solutions into each well and leave the plate for 10 min under the dark at room temperature.7. Measure activity by FDSS as follows:Set the assay plate on the stacker of FDSS.Start the detection of fluorescence intensity at 540 nm by 480 nm exicitation.After 30 seconds, add 20 microL of assay buffer containing 240 microM BzATP (final concentration 80 microM).
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 461.34, ALogP 2.9, HBA 5, HBD 2, PSA 96.36, QED 0.71
Compound (SMILES): NC[C@@H]1C[C@@H]1c1cc(O)ccc1OCC1CC1
InChIKey: WBMWPOZHYOBPJJ-JQWIXIFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at N-terminal HA-tagged human 5HT2A receptor
Measurement: EC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 233.31, ALogP 2.24, HBA 3, HBD 2, PSA 55.48, QED 0.82
Compound (SMILES): COc1cccc(CN2c3cccc4c3C(=Cc3cccnc32)N(C)C4=O)c1
InChIKey: DTEGBGJOVGYCCQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 369.42, ALogP 4.33, HBA 4, HBD 0, PSA 45.67, QED 0.69
Compound (SMILES): O=C(NC1CCN(C2CCOCC2)CC1)c1ccc2cc1OCCCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: RIGDRWMDXNFWPV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 117.3 nM (pChEMBL 6.929999828338623)
Descriptors: MW 607.7, ALogP 5.87, HBA 8, HBD 2, PSA 97.84, QED 0.38
Compound (SMILES): COc1ccc2c(c1)c(C1=C(c3ccccc3F)C(=O)NC1=O)cn2CCCn1ccnc1
InChIKey: DBWBYCUDFZKBMV-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 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 444.47, ALogP 3.64, HBA 6, HBD 1, PSA 78.15, QED 0.44
Compound (SMILES): CSc1ccc(CNC(=O)C2CCCN(c3ncnc4nn(-c5ccc(F)cc5)cc34)C2)cc1
InChIKey: DTUSZHLRRMMBOD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 476.58, ALogP 4.21, HBA 7, HBD 1, PSA 75.94, QED 0.42
Compound (SMILES): Cc1ncc(C(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCc2cccc(B(O)O)c2)s1
InChIKey: ALJJWAVMCGVETC-HNNXBMFYSA-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 446.34
Compound (SMILES): O[C@]1(C(F)(F)F)CCCC[C@H]1Nc1cccc(F)c1
InChIKey: AADPNBLFAHYYBS-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 277.26, ALogP 3.47, HBA 2, HBD 2, PSA 32.26, QED 0.81
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](c2ccccc2)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: AJTFEDDLJAUQLT-AKTKKGGCSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 741.83, ALogP 6.62, HBA 10, HBD 1, PSA 139.29, QED 0.12
Compound (SMILES): CC1(C)CC(c2ccc(Cl)cc2)=C2CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NC[C@H]6CC[C@](C)(O)CO6)c([N+](=O)[O-])c5)c(N5CCCOc6nc7[nH]ccc7cc65)c4)C[C@H]3COCCCO[C@@H]2C1
InChIKey: WHMDORUXYFGJLH-SCUONRCFSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of human Bcl-2 expressed in Escherichia coli BL21(DE3) T1R cells preincubated under shaking condition for 1 min and measured after 3 hrs by TR-FRET assay
Measurement: Ki = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 1039.65
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2nc(C)no2)cc1
InChIKey: GVYDINLTFQEVNV-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 482.5, ALogP 2.55, HBA 10, HBD 1, PSA 128.9, QED 0.39
Compound (SMILES): O=c1[nH]cnc2c(SCCOCCP(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: GFXYQNSMCGQHGZ-UHFFFAOYSA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Inhibition of Mycobacterium tuberculosis recombinant PNP incubated for 10 mins
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 319.28, ALogP 0.54, HBA 5, HBD 4, PSA 128.3, QED 0.33
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4CCc3ccsc3)nc2c1F
InChIKey: FJSRKAJMDISTQG-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin) using Light-TopoIla(Thr1342) peptide as substrate incubated for 10 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 496.55, ALogP 3.73, HBA 9, HBD 2, PSA 96.78, QED 0.35
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: MKMIRPBCQUUNDQ-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): O=C(O[C@@H]1[C@@H]2[C@H]3C[C@@H](C[C@H]2C(=O)O[C@H]1c1ccoc1)OC3=O)c1ccccc1
InChIKey: FEBWOBCPDZZTRM-UIGZQWRCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at wild type human KOR receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding measured after 30 mins by scintillation counting assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 382.37, ALogP 2.67, HBA 7, HBD 0, PSA 92.04, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CCNC(=O)C2CCC(NC(=O)c3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@](C)(C[C@@](C)(C6)C4)C5)c(F)c3)CC2)CC1
InChIKey: VJCOLUSEMBCROD-LTYAUFORSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 696.91, ALogP 5.65, HBA 6, HBD 4, PSA 132.11, QED 0.28
Compound (SMILES): N[C@@H]1CCCN(c2ccnc3cc(Cl)ccc23)C1
InChIKey: ZVGNGLUIAPOPDP-LLVKDONJSA-N
Target: Fermitin family homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AC1
Assay: Inhibition of His6-tagged KIND2 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 261.76, ALogP 2.82, HBA 3, HBD 1, PSA 42.15, QED 0.86
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)CCCN)C2)cn(C)c1=O
InChIKey: GFMVHLOKQSAODF-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 421.55, ALogP 2.69, HBA 6, HBD 1, PSA 86.15, QED 0.66
Compound (SMILES): CCCN(CC(=O)Nc1ccccc1C)Cc1ccc2ccccc2c1
InChIKey: UFXPVHHQTFAOAI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 346.47, ALogP 5, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1NCCCc1ccccc1
InChIKey: QANGTTRUKKJGKI-UHFFFAOYSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-terminal his6-tagged human recombinant AspH (315 to 758 residues) expressed in Escherichia coli BL21 (DE3) cells by SPE-MS analysis
Measurement: IC50 = 10910 nM (pChEMBL 4.960000038146973)
Descriptors: MW 300.31, ALogP 2.52, HBA 4, HBD 3, PSA 99.52, QED 0.68
Compound (SMILES): Cc1cc(NCc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)no1
InChIKey: DLKGHRGWPWHEFT-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.39, ALogP 4.05, HBA 5, HBD 2, PSA 94.04, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl
InChIKey: BBRQICMKEJFZDT-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate measured after 1 hrs by fluorescence based choline release assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 492.22, ALogP 5.18, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2ccc(F)cc2)o1)NO
InChIKey: PPHDDGXHLVJUMN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 3.64 nM (pChEMBL 8.4399995803833)
Descriptors: MW 349.36, ALogP 2.67, HBA 5, HBD 3, PSA 104.46, QED 0.37
Compound (SMILES): COc1ccc2c(c1)-c1ccc(F)cc1C21NC(=O)NC1=O
InChIKey: OCHXKGDYKLLNTH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of C-terminal 6His-tagged human recombinant SCoR2 AKR1A1 expressed in Escherichia coli BL21-CodonPlus competent cells using SNO-CoA as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 298.27, ALogP 1.9, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): O=C(c1cccc(CNc2n[nH]c3ccccc23)c1)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIKey: GKMWUZZXHNTHJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 7788 nM (pChEMBL 5.110000133514404)
Descriptors: MW 491.95, ALogP 4.57, HBA 4, HBD 2, PSA 81.33, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Oc1cccc(Cl)c1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: RDZZBPHZWCRITM-QRFRQXIXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 496, ALogP 2.85, HBA 6, HBD 3, PSA 122.83, QED 0.38
Compound (SMILES): Clc1ccc2c(c1)C=CC1(CCNCC1)O2
InChIKey: ZWFAUSYYYCPFKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 235.71, ALogP 2.87, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)nc1
InChIKey: YSCAFGPFKLJWHV-LBPRGKRZSA-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 = 432.3 nM (pChEMBL 6.360000133514404)
Descriptors: MW 497.42, ALogP 3.17, HBA 5, HBD 3, PSA 117.42, QED 0.56
Compound (SMILES): CC1Cc2cc(CNC(=O)N(Cc3ccc(F)cc3)C3CCN(C)CC3)ccc2O1
InChIKey: OOLXIJFXUSEQJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at human postmortem human brain membrane 5-HT2A receptor assessed as increase in [35S]GTPgammaS binding by liquid scintillation spectrometry analysis
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 411.52, ALogP 3.96, HBA 3, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3c(cnn3C)c2)C(=O)N1C
InChIKey: QKJVKBQUUQVOCF-FNTDYBJHSA-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 = 169.5 nM (pChEMBL 6.769999980926514)
Descriptors: MW 369.47, ALogP 2.39, HBA 6, HBD 1, PSA 71.75, QED 0.79
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(C(C)(C)C)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: HQUGLIGIMFZNHD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 579.13, ALogP 4.64, HBA 4, HBD 2, PSA 129.58, QED 0.34
Compound (SMILES): Cn1c(=O)ccn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: KCEBPFZRMWPFAH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by rapidfire MS/MS analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 352.32, ALogP 1.1, HBA 8, HBD 1, PSA 90.01, QED 0.76
Compound (SMILES): Cl.Clc1cccc(Cn2ccc3c(N4CC5(CNC5)C4)nc4ccccc4c32)c1
InChIKey: OFIKTWODJIOROT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using 10-acetyl-3,7-dihydroxyphenoxazine and p-tyramine as substrate incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 388.9, ALogP 4.3, HBA 4, HBD 1, PSA 33.09, QED 0.57
Compound (SMILES): Cc1cnc(Nc2cnn(C)c2)nc1N1CC2CCCC(C1)N2CC#N
InChIKey: DDJSPNPQPSXXBH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 phosphorylation in HEK-Blue IL-6 cells incubated for 20 to 24 hrs by QUANTI-Blue assay
Measurement: IC50 = 1155 nM (pChEMBL 5.940000057220459)
Descriptors: MW 352.45, ALogP 1.83, HBA 8, HBD 1, PSA 85.9, QED 0.84
Compound (SMILES): COc1cccc2c3c(oc12)CN(C/C=C/COc1ccc2ccc(=O)[nH]c2c1)CC3
InChIKey: OILMBPPIBYTUES-NSCUHMNNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 416.48, ALogP 4.28, HBA 5, HBD 1, PSA 67.7, QED 0.48
Compound (SMILES): C[N+]1(CCCc2ccccc2)CCN(C(=O)N(Cc2ccc(C(=O)NCCc3ccc(F)cc3)o2)c2ccc(F)cc2)CC1.[I-]
InChIKey: VNRJLUHEWLUDDK-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human glutathione reductase expressed in Escherichia coli cells using trypanothione as substrate preincubated for 3 mins followed NADPH addition by spectrophotometric analysis
Measurement: IC50 = 62400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 601.72, ALogP 6.05, HBA 3, HBD 1, PSA 65.79, QED 0.21
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3ccc(F)c(O)c3Cl)s2)c1=O
InChIKey: ZNDYQYJNMIPZOD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by rapidfire MS/MS analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 367.79, ALogP 2.22, HBA 7, HBD 1, PSA 77.12, QED 0.77
Compound (SMILES): COc1cc(O)c(Cl)cc1/C=C/C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: XCRVPTLMMSSVNX-QPJJXVBHSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin
Measurement: IC50 = 10.56 nM (pChEMBL 7.980000019073486)
Descriptors: MW 356.73, ALogP 4.97, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): Cc1ncc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cn1
InChIKey: KFWNRGYFRPAHKJ-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 433.51, ALogP 1.93, HBA 6, HBD 1, PSA 95.5, QED 0.74
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(C(=O)NC4CCOCC4)cc3OC)c12
InChIKey: MWOQTHZWLOKQCD-UHFFFAOYSA-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: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.55, ALogP 2.59, HBA 9, HBD 3, PSA 129.21, QED 0.42
Compound (SMILES): N#CC(C#N)=Cc1cn(Cc2cccnc2)c2ccccc12
InChIKey: HDIARGDXJLJVAH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Competitive binding affinity to amyloid beta (1 to 42) (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 284.32, ALogP 3.52, HBA 4, HBD 0, PSA 65.4, QED 0.69
Compound (SMILES): CC(C)Nc1ccc(NS(=O)(=O)C2CCCCC2)c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: GNRMAMBZPITKEZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 429.55, ALogP 3.99, HBA 7, HBD 4, PSA 124.69, QED 0.45
Compound (SMILES): CCN1/C(=C/C(C)=O)Sc2ccc(OC(=O)NC3CCCCC3)cc21
InChIKey: YWVFIQIWZRMQIM-WQRHYEAKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured every min for 10 mins by Ellman's method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 360.48, ALogP 4.47, HBA 5, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): CCOc1cccc2cc(CNCCCCCOc3ccc4ccc(=O)[nH]c4c3)oc12
InChIKey: IEWNTAYRFVUXFS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 420.51, ALogP 5.01, HBA 5, HBD 2, PSA 76.49, QED 0.33
Compound (SMILES): CCCCNc1nc(N)nc2c(CC)nn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: BAJWCHGXIJXYHX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 438.58, ALogP 3.1, HBA 9, HBD 3, PSA 115.8, QED 0.44
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)NCc1cccnc1
InChIKey: PLGCIDQHNWEPJH-UHFFFAOYSA-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 533.59, ALogP 1.96, HBA 10, HBD 4, PSA 171.08, QED 0.2
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: XWCNNWPTHCJOSC-WLNDDOFLSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to TNF-alpha (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1012.16
Compound (SMILES): CN(C)c1nc(SCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: WISRJKXFKSKMBN-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 322.34, ALogP 2.38, HBA 6, HBD 1, PSA 70.59, QED 0.59
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncn(C)c3c2)C(=O)N1
InChIKey: YGVKOSRPXIWQPQ-MEFZMRIGSA-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 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 355.44, ALogP 2.05, HBA 6, HBD 2, PSA 80.54, QED 0.78
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1c(-c2ccn(CC3CC3)n2)cc(-c2ccc(OCCCC(F)(F)F)cc2)[nH]c1=O
InChIKey: PVTSKZMUXCOODK-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by LC-MS analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 620.55, ALogP 7.19, HBA 6, HBD 2, PSA 98.24, QED 0.14
Compound (SMILES): Cc1cnc(OCc2cn(-c3cccc(C(F)F)c3)nn2)nc1
InChIKey: OTZUCMMSLKQSFK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of 3-(3H) 1-(azetidin-1-yl)-2-(6- (4-fluoro-3-methyl-phenyl)pyrrolo-(3,2-6) pyridin-1yl)ethanone from GluN2B receptor in rat cortical membrane assessed as inhibition constant incubated for 2 hrs under shaking condition by liquid scintillator counter analysis
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 317.3, ALogP 2.88, HBA 6, HBD 0, PSA 65.72, QED 0.72
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(C(=O)N4CCCC(C(=O)O)C4)cc1F)(C3)C2
InChIKey: KJHGZGQIJUIIJK-ZZAIXUPFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 471.57, ALogP 4.63, HBA 3, HBD 3, PSA 98.74, QED 0.6
Compound (SMILES): Cc1ccc(CNc2nc(NCC(N)c3cccnc3)nc3c2cnn3C)cc1Cl
InChIKey: UWDBBGCZDUMGDU-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 = 881.5 nM (pChEMBL 6.050000190734863)
Descriptors: MW 422.92, ALogP 3.44, HBA 8, HBD 3, PSA 106.57, QED 0.42
Compound (SMILES): S=c1[nH]nc(-c2ccccc2)n1[C@@H]1C[C@H]1c1ccccc1
InChIKey: GZZBQTKSWFYIPT-LSDHHAIUSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to NDM1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 293.39, ALogP 4.34, HBA 3, HBD 1, PSA 33.61, QED 0.73
Compound (SMILES): COc1ccc(C[C@H]2c3c(ccc(OC)c3O)CCN2C)cc1
InChIKey: HKXUDPBGEOFXSH-INIZCTEOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using BTCI as substrate preincubated for 15 min followed by substrate addition measured after 40 min by Ellman's method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 313.4, ALogP 3.18, HBA 4, HBD 1, PSA 41.93, QED 0.94
Compound (SMILES): CCn1cc(C(c2ccc(Cl)cc2)n2ccnn2)c2cc(Br)ccc21
InChIKey: MFRCFZIKOVJCQQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes incubated in presence NADPH
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.72, ALogP 5.31, HBA 4, HBD 0, PSA 35.64, QED 0.45
Compound (SMILES): O=C1NC(=O)C2(N1)c1cc(F)ccc1-c1c(OCC(=O)N3CCC3)cc(F)cc12
InChIKey: HHMJRGBMFABNSZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of C-terminal 6His-tagged human recombinant SCoR2 AKR1A1 expressed in Escherichia coli BL21-CodonPlus competent cells using SNO-CoA as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 399.35, ALogP 1.64, HBA 4, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCNC(C)C
InChIKey: FHKWWVGFMMYWHD-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 473.65, ALogP 5.1, HBA 7, HBD 1, PSA 64.86, QED 0.36
Compound (SMILES): COCCC(=O)Nc1ccn2c(-c3cc(OC)c(C(=O)NC4CC4)c(OC(F)F)c3)cnc2c1
InChIKey: UWLKLAVEUJFHNV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of full length human SIK2 using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 474.46, ALogP 3.48, HBA 7, HBD 2, PSA 103.19, QED 0.47
Compound (SMILES): Cc1c(COc2ccc(CN3CCCCC3C(=O)O)cc2F)cccc1-c1ccccc1
InChIKey: MYHXPAKFKMMKMZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Ig-tagged PD-1 (unknown origin)/His-tagged PD-L1 (unknown origin) protein-protein interaction preincubated with PD-L1 for 15 mins followed by PD-1 addition measured after 15 mins by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 433.52, ALogP 5.82, HBA 3, HBD 1, PSA 49.77, QED 0.51
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cnn(C(C)C)c4)c(Cl)c3)ncnc2cc1OCCN1CCCC1
InChIKey: ZDMGPVTVMCERRZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 566.06, ALogP 5.98, HBA 9, HBD 2, PSA 115.66, QED 0.24
Compound (SMILES): Cc1cc(OCC(=O)NCCNC(=O)c2cccc(COc3ccccc3C(N)=O)c2)c2c3c(c(=O)oc2c1)CCC3
InChIKey: RHRCDZRDGBMWFM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by BioTek synergy 2 microplate reader analysis
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 569.61, ALogP 3.19, HBA 7, HBD 3, PSA 149.96, QED 0.19
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(CNCCCCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: LJDFTCRFWJMGRA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant human BRD3 BD2 (306 to 417 residues) assessed as inhibition constant by fluorescence polarization binding assay
Measurement: Ki = 5.89 nM (pChEMBL 8.229999542236328)
Descriptors: MW 766.35, ALogP 7.46, HBA 8, HBD 3, PSA 121.25, QED 0.07