lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cc(Nc2ccc(F)cc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIKey: ONCLOFYUTKIUIE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5Kgamma (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 448.5, ALogP 4.36, HBA 5, HBD 3, PSA 92.35, QED 0.52
Compound (SMILES): COc1ccc(CN2C[C@@H]3[C@@H](C2)OCc2c(-c4ccccc4F)nnn23)cn1
InChIKey: DFXPKDVTVWXDDK-SJLPKXTDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 381.41, ALogP 2.44, HBA 7, HBD 0, PSA 65.3, QED 0.69
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(OCC(=O)O)c(OC)c3)on2)ccc1OCC(=O)O
InChIKey: ARBLYNSLBGFYKG-FCXRPNKRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 transfected in human H4 cells incubated for 20 to 24 hrs by LPECL assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.46, ALogP 3.96, HBA 8, HBD 2, PSA 137.55, QED 0.39
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OCCCCCCCC(=O)O)c2)cc1
InChIKey: MNKZDYGBWDHRMX-MDZDMXLPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells measured by FLIPR assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 398.5, ALogP 5.68, HBA 4, HBD 1, PSA 64.99, QED 0.35
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1C2CCC1CN(c1ncnc3c1[C@H](C)CC(=O)N3)C2)c1ccc(Cl)cc1
InChIKey: WIFZRCVAOWEYQE-XZSMBWTPSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 497.04, ALogP 3.54, HBA 6, HBD 2, PSA 90.46, QED 0.64
Compound (SMILES): Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2c1c(C)nn2C
InChIKey: NVTQLQZXOAQHCI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 10970 nM (pChEMBL 4.960000038146973)
Descriptors: MW 380.24, ALogP 3.44, HBA 6, HBD 3, PSA 96.76, QED 0.48
Compound (SMILES): CC(c1ccccc1)N1CCN(Cc2ccc(C(=O)NO)cc2)CC1
InChIKey: ZHVQXJZQHWNCES-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in human HEK-293T cells using fluorescent peptide Ac-KGLGK(Ac)-MCA as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by fluorogenic assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 339.44, ALogP 2.68, HBA 4, HBD 2, PSA 55.81, QED 0.65
Compound (SMILES): CC(=O)OCC1=CC[C@@H]2C(C(=O)Nc3ncco3)=CO[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]12
InChIKey: ZRGTVTKQKKMZRG-RVLABJBRSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 650.59, ALogP 1.08, HBA 16, HBD 1, PSA 214.32, QED 0.2
Compound (SMILES): O=C(O)Cc1ccc(CNc2cc3c(c(O)c2O)C(=O)c2ccccc2C3=O)cc1C(=O)O
InChIKey: FAVOAKBENZCWLQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of PKL (unknown origin) for 30 mins by Kinase-Glo Max reagent based luminescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 447.4, ALogP 2.81, HBA 7, HBD 5, PSA 161.23, QED 0.28
Compound (SMILES): COc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(C=O)cc(-c4cnn(C)c4)c3F)c2c1
InChIKey: DOZZDBKGOKGEAB-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His6-tagged human CBP bromodomain (1081 to 1197 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by HTRF assay
Measurement: IC50 = 13.01 nM (pChEMBL 7.889999866485596)
Descriptors: MW 434.43, ALogP 3.75, HBA 7, HBD 1, PSA 94.7, QED 0.37
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSCCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC1=O
InChIKey: KRQUATQFBQPHBE-UZSMMHNOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using EDANS-RESGIFLETSKR-DABCYL as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 1144.49
Compound (SMILES): C=C1C(=O)OC2C[C@@]3(C)CCC=C(CN4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)C3=CC12
InChIKey: YFAVTRSCMQOEDC-OPYALOGVSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in presence of NAD+ by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 594.69, ALogP 4.57, HBA 6, HBD 1, PSA 95.6, QED 0.34
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)[C@]12ON=C(c3cncc(-c4ccsc4)c3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: OHWBIKBUEUFPSL-GXCVBTPRSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 1428 nM (pChEMBL 5.840000152587891)
Descriptors: MW 455.54, ALogP 4.84, HBA 6, HBD 2, PSA 92.26, QED 0.46
Compound (SMILES): N[C@@H]1C[C@@H]1c1cc(F)c(Cl)cc1F
InChIKey: GAEUDNDNDVWIAI-MLUIRONXSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 203.62, ALogP 2.43, HBA 1, HBD 1, PSA 26.02, QED 0.7
Compound (SMILES): Cc1cncc(-n2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(C#N)c(F)cc3C)c2=O)c1
InChIKey: RSRZUZBVBZKEKS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp by mass spectrometry
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 530.95, ALogP 3.75, HBA 10, HBD 1, PSA 123.42, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)O
InChIKey: JLIPCIRUJCLOEE-VKNVRLGUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 2723.23
Compound (SMILES): c1ccc(-c2ccc(CNCC3(N4CCCC4)COC3)o2)cc1
InChIKey: VZJZLIMCKISFIG-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 312.41, ALogP 2.9, HBA 4, HBD 1, PSA 37.64, QED 0.89
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(OC)c4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: LLDRFBQDVJOILS-BGCLTTEDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I] N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 7.67 nM (pChEMBL 8.119999885559082)
Descriptors: MW 594.41, ALogP 1.13, HBA 10, HBD 4, PSA 143.65, QED 0.22
Compound (SMILES): CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC(=C(Cl)CN)C3)c12
InChIKey: RTZZHOQGRABKIG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel assessed as maximum inhibition rate at -80 mV holding potential incubated for 120 seconds by whole cell-automated voltage clamp analysis assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 454.9, ALogP 3.45, HBA 8, HBD 3, PSA 117.87, QED 0.42
Compound (SMILES): O=C(O)Cc1cccc(-c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c1
InChIKey: SDXUJQASTQSKEL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity to GluK1 receptor (unknown origin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 296.28, ALogP 1.51, HBA 3, HBD 3, PSA 103.02, QED 0.64
Compound (SMILES): Fc1cccc(Cn2ccc3c(N4CCC(F)(F)CC4)nc4ccccc4c32)c1
InChIKey: RHVDUIWWLVQCDN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorometric analysis
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 395.43, ALogP 5.61, HBA 3, HBD 0, PSA 21.06, QED 0.45
Compound (SMILES): Cc1c(Cl)ccc2c(C[C@H](NC(=O)Cc3ccccc3)B(O)O)coc12
InChIKey: FAPDUCVZVLCCQM-KRWDZBQOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 371.63
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C/C(=C/c1ccc(F)cc1)C2)c1ccc(F)cc1
InChIKey: YUWCEAQXZGTROM-UXXMESMYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 355.43, ALogP 4.71, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCN(CCO)CC4)cc3)cn2c1NC(=O)OCc1ccc(F)cc1
InChIKey: GOULAWHRFHRZNA-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Negative allosteric modulation activity against human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 30 mins by multi-mode microplate reader
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 545.66, ALogP 4.87, HBA 7, HBD 2, PSA 82.34, QED 0.31
Compound (SMILES): C[C@H](NC(=O)c1c(Cc2cccc(Cl)c2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIKey: ZLHLSYAIWLLSAW-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 455.96, ALogP 5.25, HBA 4, HBD 2, PSA 75.63, QED 0.53
Compound (SMILES): O=C1N(CCCCCCCCN2C(=O)C(O)(c3c[nH]c4ccccc34)c3ccccc32)c2ccccc2C1(O)c1c[nH]c2ccccc12
InChIKey: YUSHSLDNCORFMM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 638.77, ALogP 6.86, HBA 4, HBD 4, PSA 112.66, QED 0.12
Compound (SMILES): CCOC(=O)[C@@H](Cc1c(O)cc(C)c2c(O)c3c(cc12)[C@@H](O)CCC3=O)C(=O)OC
InChIKey: JWHVHOHFMSBJIG-GJZGRUSLSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF kinase assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 416.43, ALogP 2.46, HBA 8, HBD 3, PSA 130.36, QED 0.5
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2oncc12
InChIKey: ZLRWWDGGLOPBOT-MRVPVSSYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 expressed in human U87 cells assessed as inhibition of CXCL8 AF647-binding incubated for 15 mins followed by addition of CXCL8 AF647 measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 352.37, ALogP 2.98, HBA 7, HBD 2, PSA 84.07, QED 0.52
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)CO)cc12
InChIKey: RCHQWDODKNPHAO-SNRMKQJTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 486.57, ALogP 1.28, HBA 6, HBD 5, PSA 149.62, QED 0.32
Compound (SMILES): CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5c(c4)CCC(=O)N5C(C)C)n3)nc2)CC1
InChIKey: JZDWVQHSMXIBOJ-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 517.65, ALogP 4.63, HBA 7, HBD 1, PSA 77.49, QED 0.49
Compound (SMILES): COc1cccc(CN2CC(C)(C)Oc3cc(-c4cnc5[nH]ccc5c4)ccc3C2=O)c1
InChIKey: JMIMNCBKHDLORO-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 427.5, ALogP 5.05, HBA 4, HBD 1, PSA 67.45, QED 0.49
Compound (SMILES): N#Cc1ccc(F)cc1Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: NNUYGWVQWBPTID-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 329.34, ALogP 4.38, HBA 4, HBD 2, PSA 77.39, QED 0.58
Compound (SMILES): C[C@@H]1CN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)C[C@H](C)N1C
InChIKey: ZKIWYNDTGRBYQF-XFQLKDJXSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using peptide substrate in presence of ATP by caliper electrophoresis method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 651.79, ALogP 5.42, HBA 10, HBD 1, PSA 129.43, QED 0.21
Compound (SMILES): COc1cccc(C(C#N)c2nc(SC(C)C)[nH]c(=O)c2C)c1
InChIKey: BEUTWIFVGFLACT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 1056 nM (pChEMBL 5.980000019073486)
Descriptors: MW 329.43, ALogP 3.24, HBA 5, HBD 1, PSA 78.77, QED 0.67
Compound (SMILES): COCCO[C@H]1CC[C@H](CNC(=O)c2cc(-c3cncs3)cc3[nH]ccc23)CC1
InChIKey: JQCAYMDRPPADKW-JCNLHEQBSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 413.54, ALogP 4.24, HBA 5, HBD 2, PSA 76.24, QED 0.54
Compound (SMILES): Cl.O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCC(=O)N1CCNCC1
InChIKey: PSWGWAASIOJSFB-UFJWZKLXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residues) expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 403.44, ALogP 1.63, HBA 6, HBD 3, PSA 95.06, QED 0.53
Compound (SMILES): Cc1cc(OCCCn2c(C(=O)O)nc3ccccc32)cc(C)c1Cl
InChIKey: NHRGHUNFEQJXJC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.83, ALogP 4.47, HBA 4, HBD 1, PSA 64.35, QED 0.66
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)cc2[N+](=O)[O-])[C@H]1NC(C)=O
InChIKey: CYAQNCKMTYCMOB-SKBVVQJISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 2227.67 nM (pChEMBL 5.650000095367432)
Descriptors: MW 495.58, ALogP 4.21, HBA 6, HBD 3, PSA 130.8, QED 0.31
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CCN(C(=O)CC(F)(F)F)C4)n2n1)C1CC1
InChIKey: DFYLYUZYTTWHMK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 449.48, ALogP 3.91, HBA 5, HBD 1, PSA 79.6, QED 0.77
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(Oc4ccccn4)cc3)c2c1
InChIKey: AMZPJZXUSDWCKD-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 332.32, ALogP 4.38, HBA 5, HBD 1, PSA 85.45, QED 0.6
Compound (SMILES): CCCCOc1cc(NC(=O)NNc2cc(-c3ccc(F)cc3)c3cnn(C)c3n2)cc(Cl)n1
InChIKey: YOGLJAMOZBRULJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 483.94, ALogP 5.15, HBA 7, HBD 3, PSA 105.99, QED 0.18
Compound (SMILES): CCc1cc2ncc(CN3CC[C@H](Nc4ccc(C(=O)NC)nc4)C3)cc2[nH]c1=O
InChIKey: HBJRTNJBCUCSST-KRWDZBQOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 406.49, ALogP 1.93, HBA 6, HBD 3, PSA 103.01, QED 0.58
Compound (SMILES): CN1CC=C(c2cnc(Nc3ccc(-c4ccsc4)cn3)nc2Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: CUUKUHWIYYAGQU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 508.57, ALogP 6.83, HBA 7, HBD 2, PSA 65.97, QED 0.3
Compound (SMILES): N[C@@H]1C[C@@H]1c1ccc(Br)cc1C(F)(F)F
InChIKey: RHFOSBMFYSVUSK-VXNVDRBHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 280.09, ALogP 3.28, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): Cc1nc2c(cc1-c1ncccn1)CC[C@@]1(CCN(C(=O)C(C)c3cc(OC(F)F)ncc3Cl)C1)N2
InChIKey: FJJKQCLMJRNCNE-CCKNNCGLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4-D-phe7]-alpha-MSH from to human MC4R expressed in CHO cells incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 514.96, ALogP 4.63, HBA 7, HBD 1, PSA 93.13, QED 0.53
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(CC(F)(F)c4ccccc4)nn3)c3c(N)ncnc32)C1
InChIKey: DGJMHKMYSDYOFP-MRXNPFEDSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of N-terminal 6XHis-tagged recombinant MKK7 (117 to 423 residues) (unknown origin) expressed in Escherichia coli BL21-DE3 preincubated for 2 hrs in presence of ATP measured after 17 hrs
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 479.5, ALogP 2.81, HBA 9, HBD 1, PSA 120.64, QED 0.42
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: WSOIHHOAOSEJKI-CWACUWPGSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1430.77
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccncc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: PNKAGWBZRUACOG-DJNRTCRZSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by ITC
Measurement: Kd = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1442.64
Compound (SMILES): COc1cc2c(N)ccnc2cc1OCCCN1CCCC1
InChIKey: QHYRXLJGNSPRGA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 301.39, ALogP 2.69, HBA 5, HBD 1, PSA 60.61, QED 0.83
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCC[C@H]1CN(CC2COC2)CCN31
InChIKey: PLPOLEHZPGJMOX-APWZRJJASA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 in human DLD-1 cells assessed as reduction in ERK phosphorylation incubated for 1 hr by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 527.59, ALogP 5.11, HBA 7, HBD 1, PSA 62.75, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2ccccc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1
InChIKey: LATPLYQWHGFDBR-SAPNQHFASA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human Calpain I assessed as dissociation constant using Suc-Leu-Tyr-AMC as substrate preincubated for 15 mins followed by compound addition and measured after 40 mins by SDS-PAGE based HPLC analysis
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 469.59, ALogP 4.1, HBA 4, HBD 2, PSA 92.5, QED 0.33
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(C#N)cc(-c4cccc(C#N)c4)c3)c2=O)n[nH]c1=O
InChIKey: HONDMDXBVBJABH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 492.42, ALogP 3.54, HBA 8, HBD 1, PSA 129.49, QED 0.45
Compound (SMILES): CS(=O)(=O)NCc1cccc(NC(=O)c2ccc3[nH]ccc3c2)c1
InChIKey: OYMLGIJIWYREQR-UHFFFAOYSA-N
Target: Nuclear factor of activated T-cells, cytoplasmic 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95644
Assay: Inhibition of NFATC activity in HEK293T cells preincubated for 2 hrs followed by ionomycin/phorbol 12-myristate 13-acetate stimulation and measured after 4 hrs by luciferase reporter assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 343.41, ALogP 2.47, HBA 3, HBD 3, PSA 91.06, QED 0.66
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N5CCC(NC(=O)OC(C)(C)C)CC5)cc4)cc3c21
InChIKey: YQYQOUMBECLKJU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 574.68, ALogP 4.72, HBA 8, HBD 2, PSA 119.72, QED 0.34
Compound (SMILES): CC(C)CNc1nc(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)nc2c1ncn2C
InChIKey: VUUNPPQPOCCYAM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 using [3H]cGMP as substrate incubated for 10 mins by liquid scintillation counter analysis
Measurement: IC50 = 28540 nM (pChEMBL 4.539999961853027)
Descriptors: MW 458.59, ALogP 2.11, HBA 9, HBD 2, PSA 108.28, QED 0.55
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(CO)c2)ccn1
InChIKey: PUHPMMDUVJJYLS-NRFANRHFSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 387.48, ALogP 3.56, HBA 6, HBD 3, PSA 106.7, QED 0.64
Compound (SMILES): CCN1CCc2c(c(=O)nc3n2CCN3Cc2ccccc2C)C1
InChIKey: BCHDIFSNHUYPKY-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.43, ALogP 1.95, HBA 5, HBD 0, PSA 41.37, QED 0.87
Compound (SMILES): CCCN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc(Cl)c(O)cc1O
InChIKey: JPTGMXHOQKRJGE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of His-tagged N-terminal recombinant HSP90alpha (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 4 hrs by fluorescence polarization based microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.81, ALogP 2.92, HBA 5, HBD 4, PSA 110.1, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(Br)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: DWWZTJSLKUQJHC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 cytoplasmic domain expressed in baculovirus expression system using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 499.29, ALogP 5.47, HBA 4, HBD 1, PSA 59.29, QED 0.37
Compound (SMILES): CC(C)(C)CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2ccccc2)cc1
InChIKey: GODDDBMSKPRAAE-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 509.65, ALogP 7.06, HBA 4, HBD 1, PSA 75.44, QED 0.28
Compound (SMILES): C#CCNC(=O)N[C@@H]1CCN(C(=O)c2cc(-c3ccccc3)[nH]n2)C1
InChIKey: MBRRDRGRRMIDGS-CQSZACIVSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 30 mins by HRTF assay
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 337.38, ALogP 1.22, HBA 3, HBD 3, PSA 90.12, QED 0.73
Compound (SMILES): N#Cc1ccc(-n2ccc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1C(F)(F)F
InChIKey: CZSPHGXFNDQNQQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 415.33, ALogP 3.6, HBA 6, HBD 1, PSA 113.85, QED 0.51
Compound (SMILES): CCc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(CO)cc(-c4cnn(C)c4)c3F)c2c1
InChIKey: SFGPNFSDIZKATC-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His6-tagged human CBP bromodomain (1081 to 1197 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by HTRF assay
Measurement: IC50 = 21.77 nM (pChEMBL 7.659999847412109)
Descriptors: MW 434.47, ALogP 3.99, HBA 6, HBD 2, PSA 88.63, QED 0.45
Compound (SMILES): Cc1ccccc1NC(=O)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: XRNHAKBGQSAPJY-HRWHDRTOSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 9768 nM (pChEMBL 5.010000228881836)
Descriptors: MW 347.42, ALogP 3.55, HBA 4, HBD 1, PSA 63.58, QED 0.92
Compound (SMILES): NCCCN(CCCNc1ccccn1)C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: YWUJVBSQHYBLFQ-YRFFXBIPSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 457.54, ALogP -0.42, HBA 12, HBD 5, PSA 173.49, QED 0.24
Compound (SMILES): CC(C)NC(=O)[C@@H](Cn1ccnc1)NC(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1
InChIKey: CXBJLXHCMPTESY-PGRDOPGGSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.52, ALogP 2.93, HBA 5, HBD 2, PSA 93.09, QED 0.51
Compound (SMILES): c1ccc2c(-c3ccc4nsnc4c3)c[nH]c2c1
InChIKey: UCVUKYBUUPSOMY-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in Escherichia coli BL21-DE3 rosetta cells at pH 6.5 potassium phosphate buffer using L-tryptophan as substrate measured after 15 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 251.31, ALogP 3.84, HBA 3, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cccc(S(=O)(=O)F)c3)[nH]c2c1=O
InChIKey: GIXVMBLCYHBPNS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cell membrane and measured after 0.5 hrs by radioligand displacement assay
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 352.35, ALogP 1.15, HBA 6, HBD 2, PSA 117.68, QED 0.68
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)COc1cc(F)c(F)c(F)c1
InChIKey: ZGOYLLCQBCBXHF-GIQJJWITSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 578.59, ALogP 2.08, HBA 7, HBD 5, PSA 155.77, QED 0.15
Compound (SMILES): CCCCCCCCc1ccc(CNc2cccc(F)c2C(=O)O)cc1
InChIKey: FQTWWBVFQSGJEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant human N-terminal GST-tagged PLK1-PBD (367 to 603 end residue) expressed in Escherichia coli using MAGPMQS[pT]PLNGAKK as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 357.47, ALogP 6.04, HBA 2, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(-c5cccc(CN6CCOCC6)c5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: MOPGLVUDBLCPTB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR1 (398 to 822 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 83.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 523.64, ALogP 5.25, HBA 6, HBD 2, PSA 88.29, QED 0.27
Compound (SMILES): CC1(C)COc2ccc3ccccc3c2C1O
InChIKey: GQABTXZCLIPFNV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 228.29, ALogP 3.29, HBA 2, HBD 1, PSA 29.46, QED 0.75
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(=O)n(CCc3ccc4ncc(N5CCC(N6CCOCC6)CC5)cc4c3)n2)cc1C(F)(F)F
InChIKey: WYCPSNZXMJWAGL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 620.68, ALogP 4.38, HBA 8, HBD 1, PSA 92.59, QED 0.33
Compound (SMILES): CNc1nc(NC2CCCCC2)cc(-c2ccccn2)n1
InChIKey: ICZMAQAUPZLREN-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 receptor expressed in CHO cells assessed as increase in ca2+ flux
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 283.38, ALogP 3.32, HBA 5, HBD 2, PSA 62.73, QED 0.9
Compound (SMILES): O=C(N1CCCCCC1)C1(c2ccc(Cl)cc2)CCCC1
InChIKey: ICDFAJKFDRNCMF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 305.85, ALogP 4.55, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(Br)cc2)n1
InChIKey: DGEYNTZEYJBSIE-MRXNPFEDSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of full length NTMT1 (1 to 222 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using GPKRIA as substrate preincubated for 10 mins followed by substrate addition measured after 15 mins by microplate reader method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 450.4, ALogP 4.63, HBA 5, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): FC(F)(F)c1nccc(N[C@]23CC[C@](Nc4ccc5nnc(Cl)n5n4)(CC2)CC3)n1
InChIKey: PUGWCNZTUNKIIC-CALCHBBNSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 438.85, ALogP 3.96, HBA 8, HBD 2, PSA 92.92, QED 0.64
Compound (SMILES): CCOC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: AMWUVEWQONIXQF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del18/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 701.6, ALogP 5.75, HBA 11, HBD 2, PSA 110.31, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)cc1
InChIKey: KUSFLXGICBZUTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 6284 nM (pChEMBL 5.199999809265137)
Descriptors: MW 510.41, ALogP 4.28, HBA 4, HBD 2, PSA 102.15, QED 0.4
Compound (SMILES): CC(C)CC(N)c1cc(C#N)c2cc(-c3ccncc3)ccc2n1
InChIKey: FMNWOBLAZAYOSG-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant human GST-Xa-tagged-AAK1 (30 to 330 residues) using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 316.41, ALogP 4.21, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): CCOCCCNC(CO)c1cc(F)c(N)c(Br)c1.Cl
InChIKey: NVPCZFVRASAWQK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 = 1177 nM (pChEMBL 5.929999828338623)
Descriptors: MW 335.22, ALogP 2.22, HBA 4, HBD 3, PSA 67.51, QED 0.5
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3[nH]1)n2Cc1ccc(N2CCOCC2)cc1
InChIKey: NTFWYNCLHHYDIR-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).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, MA, 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).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 489.56, ALogP 2.34, HBA 9, HBD 2, PSA 113.83, QED 0.39
Compound (SMILES): CN1CCC(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3cccc(F)c3)CC4)cc2)CC1
InChIKey: XKSYIHZOSLKUBK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in insect cells incubated for 30 mins in presence of ATP by HTRF kinase assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 554.69, ALogP 6.14, HBA 5, HBD 1, PSA 65.54, QED 0.31
Compound (SMILES): C[Si](O)(c1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: RSSFATWHTCJONS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity against human LXRalpha expressed in human HEK293T cells co-expressing CMX-GAL4N-hLXRalpha incubated for 24 hrs by reporter gene assay
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 380.36
Compound (SMILES): CN(C(=S)Cn1nc2c(c1C(F)(F)F)CCC2)c1ccccc1
InChIKey: XALMTZHXZDHUQF-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 339.39, ALogP 3.85, HBA 3, HBD 0, PSA 21.06, QED 0.79
Compound (SMILES): CCNNC(=O)c1ccc(Cn2ccc3cc(C(=O)c4ccc(OC)cc4)ccc32)cc1
InChIKey: RXTCNBJGZKHXQT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 427.5, ALogP 4.18, HBA 5, HBD 2, PSA 72.36, QED 0.33
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N5C[C@@H]6C[C@H]5CN6C)cc4)cc3c21
InChIKey: PANDOWPAZCJFFR-SFTDATJTSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 486.58, ALogP 3.12, HBA 7, HBD 1, PSA 84.63, QED 0.47
Compound (SMILES): CCNCc1cc(C)c(-c2ncn(C)c2-c2ccc(C#N)c3ccccc23)c(C)c1
InChIKey: WJZJVPQEPURVRX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 394.52, ALogP 5.51, HBA 4, HBD 1, PSA 53.64, QED 0.49
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCOc1cccc(Cl)c1
InChIKey: QELONQVCEFPRGM-DNZIZEQUSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 573.09, ALogP 2.71, HBA 7, HBD 5, PSA 155.77, QED 0.19
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)sc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(O[C@H]3CCOC3)c21
InChIKey: TZNRCNMTHDRETM-DORXLWPQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells assessed as ISG activation incubated for 24 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 768.86, ALogP 3.62, HBA 15, HBD 4, PSA 234.12, QED 0.12
Compound (SMILES): O=C(NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: FHRVMILORCISLR-KGLAKQQASA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Irreversible inhibition of Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 596.71, ALogP 5.11, HBA 6, HBD 2, PSA 110.8, QED 0.25
Compound (SMILES): CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)c(CCN(C)C)c4)c3n2)C1
InChIKey: BZXMJNNWMMPTPT-WGDIFIGCSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 598.58, ALogP 4.23, HBA 10, HBD 2, PSA 113.75, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2NC(=O)C3CCCCC3C2=O)cc1
InChIKey: ZYTFGIGMTBUUQF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate by spectrophotometry based esterase assay
Measurement: IC50 = 12.42 nM (pChEMBL 7.909999847412109)
Descriptors: MW 351.38, ALogP 0.15, HBA 5, HBD 2, PSA 126.64, QED 0.73
Compound (SMILES): CC1(C)CC(Oc2ccc(-c3ccc(-c4ccnc(O)c4)cc3O)nn2)CC(C)(C)N1
InChIKey: LBBBRWUUNXGXNH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of HTT (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 420.51, ALogP 4.3, HBA 7, HBD 3, PSA 100.39, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NC(C)=O)CCSCc2ccccc2CSCC[C@H](C(N)=O)NC1=O
InChIKey: GZRKTERPLFQBDK-QVKFSNMJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1347.68
Compound (SMILES): CC(c1ccc(N2C[C@@H]3C[C@H]2CN3C)cc1)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: KOKCTRMWSADTMA-VNQANMTISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 413.59, ALogP 5.94, HBA 4, HBD 1, PSA 18.51, QED 0.45