lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CC(=O)O)cc1OCCN1CCN(c2nc3ccc(Cl)cc3s2)C[C@@H]1C
InChIKey: WGVWBIUWHHDYCY-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPAR-alpha ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 460, ALogP 4.47, HBA 6, HBD 1, PSA 65.9, QED 0.56
Compound (SMILES): CS(=O)(=O)n1c(-c2ccccc2)c(C(=O)O)c2ccccc21
InChIKey: ZRTVRAYBACXTOR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Angiotensin II from Angiotensin II type-1 receptor in VSMC cells (unknown origin) assessed as inhibition constant by competition radioligand binding assay
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 315.35, ALogP 2.81, HBA 4, HBD 1, PSA 76.37, QED 0.81
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CCNC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1
InChIKey: ADQLECAYDOTLPN-HKWRFOASSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) by ELISA assay
Measurement: IC50 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 507.57, ALogP 3.35, HBA 8, HBD 2, PSA 114.67, QED 0.47
Compound (SMILES): CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](OCCCOC)C[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1
InChIKey: SOQDYKVEAAMNHX-KVFVXYHUSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 544.66, ALogP 4.99, HBA 7, HBD 1, PSA 80.7, QED 0.35
Compound (SMILES): COc1cccc(Cc2c(C)c(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: UANCQUKKJVFYBQ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in HL-60 cells assessed as increase in intracellular calcium flux incubated for 30 mins by Fluo-4 AM dye based FLIPR-fluorometeric assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 456.34, ALogP 3.86, HBA 5, HBD 1, PSA 73.22, QED 0.61
Compound (SMILES): Cc1cccc(C)c1N1C(=O)c2ccc(C(=O)OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)cc2C1=O
InChIKey: OZUYYULYXSVVHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 531.55, ALogP 2.69, HBA 9, HBD 1, PSA 154.55, QED 0.29
Compound (SMILES): CCCc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: HQKLXELFMXDHFO-UHFFFAOYSA-N
Target: DNA polymerase eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y253
Assay: Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residues) expressed in Escherichia coli BL21 DE3 using 5'-IRD700-GCAGGTCGACTCCAAAG-3' primer/ 5'-TCGGTACCGGGTTAGCCTTTGGAGTCGACCTGC-3' template as DNA substrate incubated for 60 mins in presence of Mg2+ by bromophenol blue staining based assay
Measurement: IC50 = 87100 nM (pChEMBL 4.059999942779541)
Descriptors: MW 328.32, ALogP 3.23, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(-c3cccc(Cl)c3)n2)cc1
InChIKey: VAEHZTNXCNZLED-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 328.76, ALogP 2.77, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): CC1(C)CN(C(N)=O)c2ccccc2N1Cc1cccc(Cl)c1
InChIKey: ZGUQQKQMIWQTDY-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 329.83, ALogP 4.02, HBA 2, HBD 1, PSA 49.57, QED 0.9
Compound (SMILES): NC(=O)c1cnc(Nc2cccc(O)n2)cc1Nc1ccccc1Cl
InChIKey: PYJOHIHCMNCVLZ-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human M07E cells assessed as reduction of IFN alpha stimulated STAT phosphorylation preincubated for 30 mins followed by IFN alpha stimulation for 15 mins by flow cytometry method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.79, ALogP 3.42, HBA 6, HBD 4, PSA 113.16, QED 0.56
Compound (SMILES): CCNC(=S)N1N=C(c2ccc(OC)cc2)CC1c1ccc(F)cc1
InChIKey: QOBRDJHTHGVDCS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by spectrofluorimetric analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 357.45, ALogP 3.88, HBA 3, HBD 1, PSA 36.86, QED 0.84
Compound (SMILES): COc1cc(N(C)CCO)ccc1/C=C1\C(=O)N(c2ccccc2)C(=S)N1C
InChIKey: PWMRZQQUPHANSG-QGOAFFKASA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 397.5, ALogP 2.73, HBA 5, HBD 1, PSA 56.25, QED 0.6
Compound (SMILES): Cc1cc(Nc2cc3c(cn2)ncc(=O)n3-c2ccc(N)cc2)ncc1N1CCN(C(C)C)CC1
InChIKey: QMOGUJRFFQFGOR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 470.58, ALogP 3.34, HBA 9, HBD 2, PSA 105.2, QED 0.43
Compound (SMILES): O=C(Nc1cncc(-c2ccccc2F)c1)c1ccnc(NC(=O)C2CCC(F)(F)C2)c1
InChIKey: DDBPEXIOZILUTR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 440.43, ALogP 4.91, HBA 4, HBD 2, PSA 83.98, QED 0.59
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1
InChIKey: YLAJTTQGOWTNBK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 477.01, ALogP 5.11, HBA 5, HBD 1, PSA 75.71, QED 0.55
Compound (SMILES): O=C(Nc1cnccc1OCC1CC1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: FYBXDJNRVFIQTH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GST tagged GSK-3alpha (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 352.39, ALogP 2.87, HBA 5, HBD 2, PSA 93.21, QED 0.8
Compound (SMILES): O=C(O)[C@H](CCCn1c(-c2ccc3ccccc3c2)n[nH]c1=S)N(Cc1c[nH]cn1)Cc1c[nH]cn1
InChIKey: IELQVWOFXJTAFN-QFIPXVFZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine APN using fluorogenic substrate H-Leu-AMC measured for 1 hr
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 502.6, ALogP 4.14, HBA 7, HBD 4, PSA 131.51, QED 0.2
Compound (SMILES): CCCc1nc2c(N)nc3ccc(N)cc3c2s1
InChIKey: CRWUJLHZQANQJV-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 in HEK-Blue hTLR8 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 258.35, ALogP 2.96, HBA 5, HBD 2, PSA 77.82, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCCCN(C)Cc1cccc(O)c1
InChIKey: OIIHAUYKICHNQI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 422.57, ALogP 5.64, HBA 5, HBD 1, PSA 54.7, QED 0.29
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(NC(C)C(=O)O)c2C#N)cc1
InChIKey: VTNQCVCTWUXGQQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 250 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 438.49, ALogP 5.12, HBA 6, HBD 2, PSA 108.13, QED 0.41
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(N(C(=O)c3c(Cl)cc(Cl)cc3Cl)C(=O)c3c(Cl)cc(Cl)cc3Cl)c(Cl)c1)C2=O
InChIKey: UVJIIBHGVCKZJY-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Competitive inhibition of SIRT6 (unknown origin) demyristoylation
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 731.59, ALogP 9.25, HBA 5, HBD 1, PSA 112.06, QED 0.21
Compound (SMILES): Cc1ccc(N2C[C@@H]3C[C@H]2CN3c2nc(-c3cnc(N)c(OC(F)F)n3)cc(N3CCC(F)(F)C3)n2)nn1
InChIKey: LDWXXJNYXNYPRY-KBPBESRZSA-N
Target: Mitogen-activated protein kinase kinase kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O43283
Assay: Inhibition of recombinant N-terminal GST-tagged human LZK (9 to 114 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 532.51, ALogP 2.53, HBA 11, HBD 1, PSA 122.31, QED 0.47
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc3c(c2)B(O)OC3)n1
InChIKey: NXBFYHJMYLEINJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human ALK cytoplasmic domain (1058 to 1620 residues) C1156Y mutant expressed in baculovirus-infected Sf21 cells using LANCE Ultra ULight-PolyGT substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 508.82
Compound (SMILES): COc1ccc(-c2cn(CCCCc3cn(Cc4cnc(C)nc4N)nn3)nn2)cc1
InChIKey: AJOLSOLOCKBPGP-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P29804
Assay: Inhibition of porcine PDHc E1-subunit assessed as inhibition constant preincubated for 30 mins followed by pyruvate addition using 10 uM ThDP as substrate by microplate reader analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 419.49, ALogP 2.3, HBA 10, HBD 1, PSA 122.45, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: VSJBDIOKOYURKO-UIJUJCQMSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin assessed as inhibition constant using Pyr-Arg-Thr-Lys-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 40 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1555.99
Compound (SMILES): O=C1NCCc2ccc(cc2)Nc2nccc(n2)Nc2cc1[nH]n2
InChIKey: JZFLSWUCZKXSQQ-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of BMPR2 (174 to end residues) (unknown origin) using MBP as substrate incubated for 60 mins in presence of ATP by ADP Glo assay
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 321.34, ALogP 1.97, HBA 6, HBD 4, PSA 107.62, QED 0.5
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(F)ccc2OC)c1C
InChIKey: DUQSQQQOHDQMDL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 454.55, ALogP 5.45, HBA 6, HBD 1, PSA 78.27, QED 0.46
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2CC[C@@H](N)C2)n1
InChIKey: PSZVRCRTXCCMNS-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 479.49, ALogP 3.11, HBA 8, HBD 2, PSA 111.19, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)/C(=C/c3ccc(OC(=O)c4ccccc4)cc3)N=C2c2ccccc2)cc1
InChIKey: AJWUYNHPDSBHFO-XHPQRKPJSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 523.57, ALogP 4.39, HBA 6, HBD 1, PSA 119.13, QED 0.23
Compound (SMILES): CC1(C)CN(C(N)=O)c2ccc(F)c(F)c2N1Cc1ccccc1
InChIKey: GZCUYIORGOWTKF-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 331.37, ALogP 3.65, HBA 2, HBD 1, PSA 49.57, QED 0.91
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](CC2CC2)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: GXAFMKJFWWBYNW-YKILCQELSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 719.83, ALogP 6.38, HBA 10, HBD 1, PSA 139.29, QED 0.15
Compound (SMILES): CCc1ccc2c(c1)c1c(n2CCC(=O)N2c3ccccc3Sc3ccccc32)CCN(C)C1
InChIKey: OYEGLWXFKBBXHP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]MK801 from NMDA receptor NR2B subunit (unknown origin)
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 467.64, ALogP 6.41, HBA 4, HBD 0, PSA 28.48, QED 0.35
Compound (SMILES): Nc1nc(Nc2ccc(F)cc2)n2nc(-c3ccccc3)cc2n1
InChIKey: ARUIXIORASZCAF-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Inhibition of CGRP (unknown origin)
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 320.33, ALogP 3.26, HBA 6, HBD 2, PSA 81.13, QED 0.61
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O
InChIKey: ADEPANXBNCLRIC-SYOLZFPKSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W65
Assay: Binding affinity to mouse PCSK9
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 1738
Compound (SMILES): CCCCNNC(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: JEEFFJUUDNJNDQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using acetylated 7-amino-4-methylcoumarin (AMC) as peptide substrate measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 9090 nM (pChEMBL 5.039999961853027)
Descriptors: MW 276.26, ALogP 2.62, HBA 3, HBD 2, PSA 50.36, QED 0.62
Compound (SMILES): c1ccc2c(c1)COC21CCN(CCCCn2ccc3ccccc32)CC1
InChIKey: ILTBESPLAHRSLM-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membrane assessed as inhibition constant incubated for 120 mins
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 360.5, ALogP 4.94, HBA 3, HBD 0, PSA 17.4, QED 0.6
Compound (SMILES): C[C@@]1(O)CCC[C@H]1n1c(=O)c(Cl)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: PFGMZHAOYLGYMA-DNVCBOLYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK6/Cyclin D1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (± inhibitor), 10 mM MgCl2, 1 mM DTT, 2 mM ATP, 0.005% Tween 20 (TW-20), 3 μM 5-FAM-Dyrktide, 3 nM (active sites) CDK6/Cyclin D1 in 40 mM HEPES buffer at pH 7.5.Inhibitor Ki determinations for non-phosphorylated CDK6/CyclinD1 (LJIC-2003A2/1865) were initiated with the addition of ATP (50 μL final reaction volume), following a twelve minute pre-incubation of enzyme and inhibitor at 22° C. in the reaction mix. The reaction was stopped after 35 minutes by the addition of 50 μL of 25 mM EDTA. Ki determinations were made from a plot of the fractional velocity as a function of inhibitor concentration fit to the Morrison equation with the enzyme concentration as a variable.
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 455.97, ALogP 1.76, HBA 8, HBD 2, PSA 117.42, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: FLIJYNCTNKGDAO-YKHRJRMHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Agonist activity at human Y1R expressed in myo-[2-3H]-inositol labelled African green monkey COS7 cells coexpressing chimeric Galphadelta6qi4myr protein assessed as accumulation of [2-3H]-IP after 1 hr by scintillation counting analysis
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 4253.71
Compound (SMILES): Cc1c(C(=O)CC(C#N)C#N)c(=O)n(-c2ccccc2)n1C
InChIKey: HRCBRLWWEHAZCY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: Ki = 121.34 nM (pChEMBL 6.920000076293945)
Descriptors: MW 294.31, ALogP 1.72, HBA 6, HBD 0, PSA 91.58, QED 0.8
Compound (SMILES): CCN1CCN(c2cc(NC(=O)Cn3cc(-c4cc(C(N)=O)c(O)c(F)c4F)c4c(=O)n(C)cnc43)c(Cl)cn2)[C@@H](C)C1
InChIKey: XFPNAULTTRZFPF-AWEZNQCLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCL6 (unknown origin) stably expressed in human SU-DHL-4 cells incubated for 2 days by luminescence based microplate reader analysis
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 615.04, ALogP 2.7, HBA 10, HBD 3, PSA 151.61, QED 0.29
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC1=O)[C@@H](C)O
InChIKey: YOLLBQVCQMKTEN-DZKTVICBSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to human MDM4 assessed as dissociation constant by FP assay
Measurement: Kd = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 2069.43
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(-c3cccc(F)c3)n2)cc1
InChIKey: GWNCKYXSVDCVBB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 268.4 nM (pChEMBL 6.570000171661377)
Descriptors: MW 312.3, ALogP 2.25, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): O=C(CNC(=O)C1CCCC1)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIKey: QZXYNOYOWGNZHF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human USP21 using ubiquitin rhodamine 110 110 as substrate preincubated for 15 to 20 mins followed by enzyme addition and measured after 25 mins by fluorometric assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 389.44, ALogP 2.28, HBA 7, HBD 2, PSA 127.12, QED 0.55
Compound (SMILES): CN(C)CCn1cccc1/C=N/NC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: SFQUNUNAFYNODH-CNSANGOLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 581.05, ALogP 4.85, HBA 9, HBD 3, PSA 117.93, QED 0.18
Compound (SMILES): CN1C(=O)[C@@H](CC2CCCC2)N(C2CCCC2)c2nc(Nc3cc(Cl)c(O)c(Cl)c3)ncc21
InChIKey: AEZJZTFWCDAUDF-LJQANCHMSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of PI5P4Kbeta (unknown origin) incubated for 1 hr in presence of [33P]gamma-ATP and ATP by fluorescence based analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 490.44, ALogP 5.91, HBA 6, HBD 2, PSA 81.59, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)O)nc2)c2ncccc12
InChIKey: ULPQIJVOHOJQSR-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1 hrs by fluorescence cross-correlation spectroscopy analysis
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 443.48, ALogP 3.84, HBA 5, HBD 2, PSA 109.25, QED 0.46
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c(n1)sc1ccccc12
InChIKey: IHDSHXLLANPSBW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrometry analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 378.46, ALogP 3.71, HBA 6, HBD 0, PSA 62.47, QED 0.53
Compound (SMILES): Cc1c(COc2cc(OCc3ccc(OC(F)(F)F)cc3)c(N3CCCCC3C(=O)O)cc2Cl)cccc1-c1ccccc1
InChIKey: UNHKHRGZHCWAHK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by luminescence proximity homogeneous assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 626.07, ALogP 8.82, HBA 5, HBD 1, PSA 68.23, QED 0.19
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1Cc2cc(Br)c(OCc3ccc(-c4ccccc4)cc3)c(Br)c2CC1Cc1ccc([N+](=O)[O-])cc1
InChIKey: JDHRVNKGGHVZHX-VALFACCDSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of fluorescent-labeled BID-BH3 peptide binding to Mcl-1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 869.97, ALogP 9.01, HBA 8, HBD 1, PSA 158.75, QED 0.1
Compound (SMILES): CC(C)S(=O)(=O)Nc1cccc(N2CCN(Cc3cn(-c4ccccc4F)nn3)CC2)c1
InChIKey: DJSCQELSCOUOHC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor expressed in HEK293 cells membrane incubated for 120 mins by MicroBeta scintillation counter assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 458.56, ALogP 2.88, HBA 7, HBD 1, PSA 83.36, QED 0.59
Compound (SMILES): Cc1ccc(-n2ncc3c(NC(C)C)ncnc32)c(C)c1
InChIKey: HUTAQGAUASDEJF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 281.36, ALogP 3.25, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc2c(ccn2Cc2ccccc2)c1
InChIKey: LUBDJZXEHPPMEC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.39, ALogP 2.38, HBA 4, HBD 1, PSA 68.17, QED 0.8
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3cc(C4CC4)ncc3c2)CC1
InChIKey: MBUCSCBKQYAHAP-QAQDUYKDSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 353.47, ALogP 3.57, HBA 4, HBD 2, PSA 75.11, QED 0.88
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n4c(nc32)CCCC4)c(Cl)c(F)n1
InChIKey: SSYRQXPOIISTQD-AWEZNQCLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCL6 (unknown origin) stably expressed in human SU-DHL-4 cells incubated for 2 days by luminescence based microplate reader analysis
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 659.07, ALogP 3.25, HBA 10, HBD 3, PSA 151.61, QED 0.27
Compound (SMILES): Cc1c[nH]c2ncc3ccn([C@H]4CN(C(=O)CC#N)CC[C@H]4C)c3c12
InChIKey: PCESKDMHCIHXHC-DOMZBBRYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 335.41, ALogP 3.15, HBA 4, HBD 1, PSA 77.71, QED 0.78
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc(CN(C)C)cc2)[nH]1
InChIKey: DKWCXRQAJXHSBM-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant his tagged HDAC1 expressed in baculovirus expression system using FLUOR DE LYS-SIRT1 as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by spectrophotometer based analysis
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 468.63, ALogP 3.76, HBA 6, HBD 3, PSA 103.01, QED 0.35
Compound (SMILES): N#Cc1ccc(-c2nc(N(c3ccccc3)c3ccccc3)sc2C(=O)c2cccs2)cc1
InChIKey: ONFLRJMGAWKAID-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate preincubated for 5 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 463.59, ALogP 7.44, HBA 6, HBD 0, PSA 56.99, QED 0.25
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(C4CCCC4)c3n2)CC1
InChIKey: PPTJJWQOPWUCOH-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 391.5, ALogP 1.74, HBA 7, HBD 1, PSA 97.19, QED 0.85
Compound (SMILES): CS(=N)(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)c1
InChIKey: FULMECFHGAOBIB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of human USP47 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 503.41, ALogP 5.8, HBA 8, HBD 2, PSA 126.05, QED 0.32
Compound (SMILES): Cn1cnc2c(c(-c3ccc(O)c(C(N)=O)c3)cn2CC(=O)Nc2ccncc2Cl)c1=O
InChIKey: DLIGCSLDHRTYSK-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 452.86, ALogP 1.89, HBA 8, HBD 3, PSA 145.13, QED 0.42
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5cccnc5)CC4)c3)n2)cn1
InChIKey: XNWGYPZKFKDPQN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 441.54, ALogP 4.79, HBA 7, HBD 0, PSA 77.17, QED 0.41
Compound (SMILES): CCCCc1c(C(=O)O)c2ccccc2n1C(=O)c1ccccc1
InChIKey: NKEQTBGRPLGHBY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Angiotensin II from Angiotensin II type-1 receptor in VSMC cells (unknown origin) assessed as inhibition constant by competition radioligand binding assay
Measurement: Ki = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 321.38, ALogP 4.37, HBA 3, HBD 1, PSA 59.3, QED 0.76
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C#N)cc(C(C)(C)C)c3)c2C)c1
InChIKey: XDGXSEGCGGLQCH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.49, ALogP 4.01, HBA 7, HBD 1, PSA 102.06, QED 0.67
Compound (SMILES): Cc1cccc([C@@]2(CN)[C@@H]3CN(c4cnc5c(-c6ccc7nn(C)cc7c6Cl)n[nH]c5n4)C[C@@H]32)n1
InChIKey: WJALGVISRRVDHM-UEEOCISISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 5875 nM (pChEMBL 5.230000019073486)
Descriptors: MW 485.98, ALogP 3.23, HBA 8, HBD 2, PSA 114.43, QED 0.4
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCCCCCn1c(-c2ccc(OS(=O)(=O)[O-])cc2)nc2ccccc2c1=O.[Na+].[Na+]
InChIKey: WNKMKPPNXFGWFF-UHFFFAOYSA-L
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to active site dansylated human DEGR-FXIa assessed as change in fluorescence intensity by fluorescence based analysis
Measurement: Kd = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 760.85, ALogP 6.23, HBA 12, HBD 2, PSA 196.98, QED 0.08
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccccc3)CC2)cc1F
InChIKey: IOUTWRYTULEKGO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to biotinylated HDAC6 zinc finger ubiquitin binding domain (1109 to 1215 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 420.46, ALogP 2.21, HBA 4, HBD 2, PSA 103.78, QED 0.75
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(Br)c3c2)Cn2nnnc2N1C
InChIKey: CJTPGNOOBMOYLH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 389.22, ALogP 1.67, HBA 7, HBD 2, PSA 104.62, QED 0.69
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(CCC)c(OC)c4)nn32)CC1
InChIKey: VZOSDPVVDDOWFT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.6, ALogP 3.4, HBA 7, HBD 2, PSA 111.71, QED 0.56
Compound (SMILES): CN(C)c1nc(-c2cccc(F)c2)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)s1
InChIKey: UPJMHXMNZZSWQM-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3 in human WM266-4 cells incubated for 60 mins using BODIPY-aminoacetaldehyde as substrate in presence of ALDEFLUOR assay buffer by Hoechst 33342 staining based cell Insight fluorescent microscopic anlaysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 410.47, ALogP 4.15, HBA 5, HBD 2, PSA 74.33, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCCCCOC[C@H](CSC[C@@H](N)C(=O)NCCOCCOCCOCCP(=O)(O)O)OCCCCCCCCCCCCCCCC
InChIKey: PZPXRRZZSZBAKN-GSFSDPDBSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 883.31, ALogP 10.75, HBA 9, HBD 4, PSA 158.8, QED 0.03
Compound (SMILES): Nc1ccc(Nc2cc(-c3[nH]cnc3-c3ccc(F)cc3)ccn2)cc1
InChIKey: CGNKYRTVBHREGA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 345.38, ALogP 4.6, HBA 4, HBD 3, PSA 79.62, QED 0.47
Compound (SMILES): Cc1noc(-c2cccc(F)c2)c1C#CCCCCCNC(=O)C(C)S
InChIKey: ZSCLWKQWMCNIJI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length recombinant HDAC2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 374.48, ALogP 4.14, HBA 4, HBD 2, PSA 55.13, QED 0.44
Compound (SMILES): O=C(CCCCCCN(Cc1cc2ccccc2[nH]1)Cc1cc2ccccc2[nH]1)NO
InChIKey: XIBGZRVNDWMMFE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 expressed in baculovirus by using Boc-L-Lys(Ac)-AMC as substrate measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 418.54, ALogP 5.11, HBA 3, HBD 4, PSA 84.15, QED 0.16
Compound (SMILES): COC[C@@H](NC(=O)C1(C(F)(F)F)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
InChIKey: ZQLTTWQTDZHDLN-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human USP21 using ubiquitin rhodamine 110 110 as substrate preincubated for 15 to 20 mins followed by enzyme addition and measured after 25 mins by fluorometric assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 495.53, ALogP 3.58, HBA 7, HBD 2, PSA 117, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(-c3cc(F)cc(F)c3)n2)cc1
InChIKey: DNGDWRMDZHYPCT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 255.6 nM (pChEMBL 6.590000152587891)
Descriptors: MW 330.29, ALogP 2.39, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C4)n2)nc1OC(F)F
InChIKey: PDNZDVAQMFNPMG-QQFIATSDSA-N
Target: Mitogen-activated protein kinase kinase kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O43283
Assay: Inhibition of recombinant N-terminal GST-tagged human LZK (9 to 114 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 417.42, ALogP 1.69, HBA 9, HBD 1, PSA 102.52, QED 0.78
Compound (SMILES): CN1CCN(c2ccc(-c3n[nH]c4ccc(-c5ccccc5)nc34)cc2)CC1
InChIKey: XRAKYRSFDRHQLD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: HPK1 Kinase Binding Assay: A stock solution of 1 mM test compound was prepared in DMSO. The compound plate was prepared by 3-fold and 11-point serial dilutions. 0.1 μL of the compound in DMSO was transferred from the compound plate to the white 384 well polystyrene plates. The assay buffer contained 50 mM HEPES, pH 7.5, 0.01% Tween-20, 5 mM MgCl2, 0.01% BSA, and 5 mM DTT. 5 μl of 4 nM active HPK1 (SignalChem M23-11G) prepared in the buffer was added to the plate. The enzyme concentration given was based on the given stock concentration reported by the vender. 5 μl of 18 nM tracer 222 (ThermoFisher PV6121) and 4 nM LanthaScreen Eu-Anti GST antibody (ThermoFisher PV5595) were added. After one hour incubation at 25° C., the plates were read on a PHERAstar FS plate reader (BMG Labtech). Ki values were determined.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 369.47, ALogP 4.04, HBA 4, HBD 1, PSA 48.05, QED 0.59
Compound (SMILES): C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@H](C(=O)NCCc1cccc(F)c1)c1cccnc1
InChIKey: SDIRCAZHIVHVPY-SANMLTNESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 459.57, ALogP 5.14, HBA 3, HBD 1, PSA 62.3, QED 0.47
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCN3CCOCC3)c2n1
InChIKey: GPPJVROJVRJFAI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as TFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.45, ALogP 0.99, HBA 8, HBD 2, PSA 111.29, QED 0.64
Compound (SMILES): Cl.Cl.NCCCC(=O)Nc1cc(F)cc(OC2CCN(C(=O)c3ccc(O[C@H]4CCNC4)c(C4CCCCC4)c3)CC2)c1
InChIKey: KVYMHKPUXUTULY-LPCSYZHESA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 566.72, ALogP 4.98, HBA 6, HBD 3, PSA 105.92, QED 0.37
Compound (SMILES): COc1cccc(S(=O)(=O)N(Cc2ccc(NS(=O)(=O)O)cc2)c2nc(-c3ccccc3)cs2)c1
InChIKey: DLTQFAVGKLFIEF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin)
Measurement: IC50 = 20470 nM (pChEMBL 4.690000057220459)
Descriptors: MW 531.64, ALogP 4.43, HBA 7, HBD 2, PSA 125.9, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(CCC(=O)O)c2)c(NC(=O)c2ccc3ccccc3c2)c1
InChIKey: YAHIKJBEKQPNPO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in HEK293T cells incubated for 12 to 14 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 494.59, ALogP 6.66, HBA 3, HBD 3, PSA 95.5, QED 0.27
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1ccccc1
InChIKey: WKDBRCUUDXLTIM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 390.84, ALogP 3.47, HBA 8, HBD 2, PSA 117.81, QED 0.55
Compound (SMILES): C[C@@H]1CN(c2ccncc2NC(=O)c2ccnc(NC(=O)C3CC3)c2)CCO1
InChIKey: DJAGWSNSAWJXLX-CYBMUJFWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 381.44, ALogP 2.3, HBA 6, HBD 2, PSA 96.45, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)cc3c2OCC=CC3c2ccccc2)cc1
InChIKey: ROPDQICAVLKEAY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 514.59, ALogP 6.57, HBA 5, HBD 3, PSA 104.82, QED 0.23
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)[C@H](C(=O)[O-])C(C)C.CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)[O-].O.O.[Na+].[Na+].[Na+]
InChIKey: WKQOOLSTEZSWGB-DGPOMROESA-K
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibition of angiotensin 2 (unknown origin)
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 847.03
Compound (SMILES): COCCNC(=O)CCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.Cl
InChIKey: FSPHHEQOLOPZPH-VZYDHVRKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against recombinant human H1 receptor expressed in CHO cells incubated for 30 mins by FLIPR analysis
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 497.04, ALogP 3.65, HBA 6, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): CN(C)c1ccc2c(c1)C(=O)N(Oc1cccc3c1CCCC3CCCN1CCN(C3CCCCC3)CC1)C2=O
InChIKey: LVTANUBEUFAQCI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 544.74, ALogP 5.49, HBA 6, HBD 0, PSA 56.33, QED 0.41
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccccc3F)nc2-c2ccc3[nH]cnc3c2)n1
InChIKey: GGAZVZZWKGGKOY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Hs-578T cells assessed as effect of TGF-beta-induced Smad3/4 phosphorylation
Measurement: IC50 = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 398.45, ALogP 5.07, HBA 4, HBD 3, PSA 82.28, QED 0.39
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)c4cccnc4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JTEZYTUOBQISDP-FAQAHJPFSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Binding affinity to NTCP (unknown origin) assessed as inhibition constant
Measurement: Ki = 9290 nM (pChEMBL 5.03000020980835)
Descriptors: MW 554.73, ALogP 4.85, HBA 6, HBD 3, PSA 125.82, QED 0.39
Compound (SMILES): CC1(C)CN(c2ccncc2NC(=O)c2ccnc(NC(=O)C3CC3)c2)CCO1
InChIKey: XVNLBZLPZWXFED-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 395.46, ALogP 2.69, HBA 6, HBD 2, PSA 96.45, QED 0.81
Compound (SMILES): Cn1ccc(=O)c(O)c1C(=O)NCc1ccc(-c2ccccc2)cc1
InChIKey: FSEDMHXJLQVYKB-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human MMP-7
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.38, ALogP 2.69, HBA 4, HBD 2, PSA 71.33, QED 0.77
Compound (SMILES): O=c1cc(CO)n(-c2c(Cl)cccc2Cl)c2c(Cl)cnc(OC[C@H](O)CO)c12
InChIKey: DDDSGZFENQKDDY-SNVBAGLBSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of recombinant human Nav1.5
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 445.69, ALogP 2.57, HBA 7, HBD 3, PSA 104.81, QED 0.54
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n4c(nc32)CCCCC4)c(Cl)c(F)n1
InChIKey: WVAPBIZHYDNDKJ-HNNXBMFYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCL6 (unknown origin) stably expressed in human SU-DHL-4 cells incubated for 2 days by luminescence based microplate reader analysis
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 673.1, ALogP 3.64, HBA 10, HBD 3, PSA 151.61, QED 0.26
Compound (SMILES): CC1(C)O[C@H]2[C@@H](O1)[C@@H](CNCCCCCCCCCCNc1c3c(nc4ccccc14)CCCC3)O[C@@H]1OC(C)(C)O[C@@H]12
InChIKey: UUBTWFXYKFFDRF-MYOWWLDYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BuChE
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 595.83, ALogP 6.63, HBA 8, HBD 2, PSA 83.1, QED 0.24
Compound (SMILES): CC(C)c1nc2c(N)nc3ccccc3c2s1
InChIKey: VRIPIWGHFQQNBF-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 in HEK-Blue hTLR8 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 10850 nM (pChEMBL 4.960000038146973)
Descriptors: MW 243.34, ALogP 3.55, HBA 4, HBD 1, PSA 51.8, QED 0.71
Compound (SMILES): O=C(N[C@H]1CCNC1=O)c1cnc2nc(N3CCC3)ccc2c1
InChIKey: HDYCPVXELQLTJY-LBPRGKRZSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 311.35, ALogP 0.46, HBA 5, HBD 2, PSA 87.22, QED 0.86