lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1nn(C)c2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc12
InChIKey: LZRABRXVCHIWGN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 511.41, ALogP 6.74, HBA 6, HBD 2, PSA 77.41, QED 0.27
Compound (SMILES): O=C(O)/C=C1\CCCc2cc(/C=C/c3ccccc3)ccc2C1O
InChIKey: QMIRVJNLLMKNFX-BFHPBESDSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 320.39, ALogP 4.24, HBA 2, HBD 2, PSA 57.53, QED 0.51
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1cc2cc(Br)ccc2o1)C(C)C)C(=O)OCC
InChIKey: XHKKXYMBPFGEDQ-WTNLZWJLSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human human NOD2 expressed in HEK-Blue NOD2 reporter cells by colorimetry based SEAP assay
Measurement: EC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 608.49, ALogP 2.86, HBA 8, HBD 3, PSA 153.04, QED 0.22
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(-c2cc(-c3ccc(O)c(C(=O)O)c3)n[nH]2)cc1
InChIKey: TXOQSJCSYHLIDK-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of recombinant human Sirt5 incubated for 1 hr by FLUOR DE LYS fluorometric microplate reader assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 395.37, ALogP 2.35, HBA 5, HBD 5, PSA 152.61, QED 0.41
Compound (SMILES): Cc1c(CCSCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: HGYGUELQJYCRDJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells using arachidonic acid as substrate preincubated for 15 mins followed substrate addition and assessed as inhibition of PGE2 production after 30 mins by enzyme immuno-assay (EIA)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.57, ALogP 4.26, HBA 5, HBD 1, PSA 59.3, QED 0.54
Compound (SMILES): O=c1[nH]cc(CSc2ccc(Cl)cc2)[nH]c1=O
InChIKey: SERRGPXQXKKBIA-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 268.73, ALogP 2.01, HBA 3, HBD 2, PSA 65.72, QED 0.66
Compound (SMILES): O=C(NCc1ccccc1C(=O)N[C@H](/C=C(\F)S(=O)(=O)c1ccccc1)CCc1ccccc1)c1ccccc1
InChIKey: YFPRNVKEYWUQQU-UGYRVVAPSA-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 = 568 nM (pChEMBL 6.25)
Descriptors: MW 556.66, ALogP 5.63, HBA 4, HBD 2, PSA 92.34, QED 0.25
Compound (SMILES): CCn1c(CO)nn(-c2cc(OC(C)C(F)(F)F)c3c(Nc4c(F)cccc4Cl)nn(C)c3c2F)c1=O
InChIKey: VOYMSPRNXRQCCN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and Q6 as coenzyme by DCIP dye based spectrophotometry analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 546.88, ALogP 4.44, HBA 9, HBD 2, PSA 99.13, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccccc1CNc1cccc2[nH]ncc12
InChIKey: ZZDPYGUNQBRRAE-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 16950 nM (pChEMBL 4.769999980926514)
Descriptors: MW 268.28, ALogP 3.08, HBA 4, HBD 2, PSA 83.85, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N2C(=O)/C(=N\NC(=O)CNc3ccc(S(N)(=O)=O)cc3)c3ccccc32)cc1
InChIKey: FJWFIIRYHFDMLT-SLMZUGIISA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 507.53, ALogP 1.46, HBA 8, HBD 3, PSA 160.26, QED 0.32
Compound (SMILES): Cc1nc(NC(=O)NC(=O)CC2CCCCC2)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: XPBJIFLFRWUBPO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 448.53, ALogP 4.6, HBA 7, HBD 2, PSA 111.03, QED 0.57
Compound (SMILES): Cc1cc(Br)cc2c(=O)[nH]c(CSc3ccc(C(=O)O)cc3)nc12
InChIKey: YTJWMVNXWLHJSN-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK3
Assay: Inhibition of N-terminal His-tagged recombinant human PARP4 brct-catalytic domain (369 to 573 residues) expressed in Escherichia coli BL21 (DE3) preincubated with 6-a-NAD+ for 5 to 10 mins followed by enzyme addition and measured after 60 mins using NAD+ as substrate byHRP based chemiluminescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 405.27, ALogP 3.98, HBA 4, HBD 2, PSA 83.05, QED 0.64
Compound (SMILES): Cc1ccccc1C1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NC4CC4)cc3)nc2N1C
InChIKey: YXILDBZBJDQVSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 478.58, ALogP 3.12, HBA 7, HBD 2, PSA 107.53, QED 0.56
Compound (SMILES): CCOC(=O)Cc1csc(N/N=C/c2ccc3cc(OC)ccc3c2)n1
InChIKey: PFETWOOBXACGFF-RGVLZGJSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 369.45, ALogP 3.86, HBA 7, HBD 1, PSA 72.81, QED 0.39
Compound (SMILES): CC(C)(O)Cn1cc(C#N)c2cc(NC(=O)c3cc(=O)[nH]cn3)ccc21
InChIKey: BZHWPTQYCZVDCK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 351.37, ALogP 1.62, HBA 6, HBD 3, PSA 123.8, QED 0.66
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cn(Cc3cc(-c4ccc(Cl)s4)on3)cn2)CC1
InChIKey: GNGWUFWIUWBOEK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrofluorometric method
Measurement: Ki = 14780 nM (pChEMBL 4.829999923706055)
Descriptors: MW 433.97, ALogP 3.9, HBA 7, HBD 1, PSA 76.19, QED 0.64
Compound (SMILES): Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(Cc2ccc(F)c(F)c2)C1
InChIKey: IOYGCZWOXMUEGF-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 422.48, ALogP 3.41, HBA 5, HBD 0, PSA 41.37, QED 0.65
Compound (SMILES): O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1Sc1ccc(C(F)(F)F)cc1
InChIKey: UJRORXVTZHFWNQ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease using Boc-Gly-Arg-Arg-7-amino-4-methylcoumarin as substrate incubated for 10 mins by fluorometric assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 475.47, ALogP 6.63, HBA 6, HBD 1, PSA 85.13, QED 0.26
Compound (SMILES): Cc1c(C(C#N)c2cc(Cl)cc(Cl)c2)nc(SC(C)C)[nH]c1=O
InChIKey: GZAKZPXHIHUAEA-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 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 368.29, ALogP 4.54, HBA 4, HBD 1, PSA 69.54, QED 0.64
Compound (SMILES): CCCN1CCc2c(cc(-c3ccncc3)n2CC)C1=O
InChIKey: LXCVVFIKRKVMKZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2 (unknown origin) by TR-FRET-based tracer displacement assay dependent Cheng-Prusoff equation analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 283.38, ALogP 2.98, HBA 3, HBD 0, PSA 38.13, QED 0.86
Compound (SMILES): COc1cccc(C(=O)n2nc(-c3ccccc3Cl)nc2N)c1
InChIKey: VQRBKNAKDYQRNE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1A receptor expressed in CHO cells and measured by AlphaScreencAMP assay
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 328.76, ALogP 2.88, HBA 6, HBD 1, PSA 83.03, QED 0.8
Compound (SMILES): C[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(Cl)c2C1=O)C(F)(F)F
InChIKey: ZQHNJQVIBXSHRY-QFYYESIMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 522.92, ALogP 3.04, HBA 7, HBD 3, PSA 125.85, QED 0.46
Compound (SMILES): O[C@H]1CCC[C@@H]1N1CCN(CCCc2cccc(I)c2)CC1
InChIKey: AHEZCABNBHDWEU-ROUUACIJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in Sprague-Dawley rat cerebral membrane incubated for 90 mins by liquid scintillation counter analysis
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 414.33, ALogP 2.75, HBA 3, HBD 1, PSA 26.71, QED 0.75
Compound (SMILES): COc1cc2ncnc3c2cc1OCCCCCCOc1ccccc1N3
InChIKey: DDFMRWBALNHWAC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.43, ALogP 4.71, HBA 6, HBD 1, PSA 65.5, QED 0.67
Compound (SMILES): Cc1ccccc1CN1CCC[C@H](OCc2cccc(F)c2)C1
InChIKey: LMZASLBMSZNSOA-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 313.42, ALogP 4.32, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): COC(=O)N1CCC(Cn2c(Cc3ccc(C(F)(F)F)cc3)nc3cc(C)ccc32)CC1
InChIKey: BTVQKXCUNPPJQB-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor by cell based assay
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 445.49, ALogP 5.43, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): O=C1O[C@]2(CCN(C(=O)C3(c4cccnc4)CC3)C2)c2ccccc21
InChIKey: YDUGPAPTGFVPQL-FQEVSTJZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 334.38, ALogP 2.41, HBA 4, HBD 0, PSA 59.5, QED 0.79
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4c(c5cc(O)ccc5n4CC)CCN(C2)[C@@H]13.Cl
InChIKey: FJGGCDZHRXCXRK-YOIREGSWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT transfected in HEK cells using APP+ as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by fluorescence plate reader assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 324.47, ALogP 4.13, HBA 3, HBD 1, PSA 28.4, QED 0.9
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=S)SCCN(C)C)CC1
InChIKey: IUTIXPRZEJAFAS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type N-terminal GST tagged ALK cytoplasmic domain (1058 to 1620 end residues) (unknown origin) expressed in Sf21 cells incubated for 1 hr in presence of ATP
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 705.42, ALogP 7.65, HBA 10, HBD 2, PSA 99.69, QED 0.18
Compound (SMILES): COc1ccc(-c2nc3cc(N4CCN(C(C)C)CC4)ccn3c2CN2CCCC2)c(OC)c1
InChIKey: VDACGIWUTIGQPS-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 463.63, ALogP 4.14, HBA 7, HBD 0, PSA 45.48, QED 0.52
Compound (SMILES): C[S+]([O-])c1ccc(-c2ccccc2OCF)cc1
InChIKey: HFUHSBKFTPNPCY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulation of human D1R expressed in SK-N-MC cells assessed as inhibition of DA-induced cAMP production pretreated with compound for 15 mins followed by dopamine EC70 addition measured after 15 mins by HTRF assay
Measurement: EC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 264.32, ALogP 3.4, HBA 2, HBD 0, PSA 32.29, QED 0.79
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(C(=N)N)cc2)c(C)n1Cc1ccccc1
InChIKey: QZFWJVBLYPSQCQ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 360.46, ALogP 3.37, HBA 3, HBD 3, PSA 83.9, QED 0.47
Compound (SMILES): C=C(c1ccc(N2CC[C@H](N(C)C)C2)cc1)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: DMQLQPFTNZSIFP-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.59, ALogP 6.1, HBA 4, HBD 1, PSA 18.51, QED 0.44
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(=O)n(NC(=O)c3ccc4ncc(-c5cnn(C)c5)cc4c3)n2)cc1C(F)(F)F
InChIKey: XGLIFFAKDVMFLE-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 = 2275 nM (pChEMBL 5.639999866485596)
Descriptors: MW 547.5, ALogP 3.62, HBA 8, HBD 2, PSA 123.8, QED 0.35
Compound (SMILES): CC1CC(C)CN(CCCOc2ccc(F)cc2)C1
InChIKey: XFRIGIOEPKUGIU-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of Mycobacterium tuberculosis Eis assessed as Eis-mediated kanamycin acetylation preincubated for 10 mins followed by substrate addition and measured for 2 to 5 mins using acetyl-CoA as substrate in presence of kanamycin by UV-Vis spectroscopy analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 265.37, ALogP 3.57, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: BELDKTVFEUCVNP-FUGQWFOLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 742.92, ALogP 1.85, HBA 8, HBD 6, PSA 192.19, QED 0.11
Compound (SMILES): Cc1cc(-c2[nH]c3cc(C(F)(F)F)c(C4CCNCC4)cc3c2C(C)C)ccn1
InChIKey: RFBQBZQRVBJBSX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at gardiquimod stimulated human TRL7 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by gardiquimod stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 401.48, ALogP 6.15, HBA 2, HBD 2, PSA 40.71, QED 0.55
Compound (SMILES): C[C@@H]1O[C@H](NC(=O)c2cccc(-c3ccccc3)c2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: KFRIUGARMXQWFO-QFFBLRJASA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 incubated for 24 hrs by fluorescence polarization based competitive binding analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 343.38, ALogP 0.91, HBA 5, HBD 4, PSA 99.02, QED 0.66
Compound (SMILES): CN(C)c1ccc(-c2cn(-c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)nn2)cc1
InChIKey: OIZMOMFOLNBXHF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.54, ALogP 1.83, HBA 9, HBD 2, PSA 126.65, QED 0.41
Compound (SMILES): O=C(NC1CC1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2ccccc2)cc1
InChIKey: AFFQDEHJIFFRBV-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 = 12090 nM (pChEMBL 4.920000076293945)
Descriptors: MW 437.5, ALogP 5.01, HBA 4, HBD 1, PSA 75.44, QED 0.44
Compound (SMILES): Cc1ccc(/C=C/C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]2CCCNC2=O)C(C)C)cc1
InChIKey: QSIVDNLIQZZKPL-YGIXKJNTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 526.68, ALogP 2.28, HBA 5, HBD 4, PSA 133.47, QED 0.23
Compound (SMILES): COc1ccc2ncc(F)c(/C=C/CN3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIKey: YOYJNWLSAZAWII-WYAMSBGYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: EC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.62, ALogP 4.32, HBA 7, HBD 1, PSA 65.9, QED 0.45
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4cc(C)cc(C)c4)oc23)c1
InChIKey: JTUHDQCATVCDFA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 564.61, ALogP 6.91, HBA 6, HBD 1, PSA 90.54, QED 0.23
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3cc(N(C)C)c(F)cc3[nH]1)n2Cc1ccccc1
InChIKey: NHOPMDUASIFMQM-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 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 461.5, ALogP 2.63, HBA 7, HBD 2, PSA 104.6, QED 0.4
Compound (SMILES): CN(c1ccccc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: ATRMOOXYPFMYKO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-aldosterone from rat mineralocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 276.36, ALogP 2.83, HBA 3, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCCCc1nc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccc(S(N)(=O)=O)cc3)n2)c(Cl)[nH]1
InChIKey: UQCVHDWXFYZHIG-VULFUBBASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3642 nM (pChEMBL 5.440000057220459)
Descriptors: MW 541.04, ALogP 4.17, HBA 10, HBD 5, PSA 175.96, QED 0.14
Compound (SMILES): Cc1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2Cc3ccccc3CN2)cc1
InChIKey: RVAXFCRBPSLXDO-CLJLJLNGSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 452.56, ALogP 3.86, HBA 3, HBD 4, PSA 86.02, QED 0.36
Compound (SMILES): COc1ccc2ncc(F)c(CCCN3CCN(CCCCc4ccccc4)C[C@@H]3C(=O)O)c2c1
InChIKey: LSJGLPVZTDCYHQ-HHHXNRCGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 479.6, ALogP 4.41, HBA 5, HBD 1, PSA 65.9, QED 0.41
Compound (SMILES): O=C(NCC1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: RDYTZJCFQCQNLJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 516.05, ALogP 5.36, HBA 4, HBD 3, PSA 90.12, QED 0.31
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C5CCCCC5)n4c3)c3ccccc32)cc1
InChIKey: MEMWHLCRYKXXJM-IOWSJCHKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 617.8, ALogP 8.35, HBA 7, HBD 2, PSA 98.37, QED 0.2
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc3[nH]ccc3c2)nc2ccc(-c3ccnn3C)cc12
InChIKey: ZAVUZSDEGWLEJK-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1772 nM (pChEMBL 5.75)
Descriptors: MW 425.5, ALogP 3.8, HBA 7, HBD 1, PSA 84.75, QED 0.47
Compound (SMILES): Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(-c2c(O)c(-c3ccccc3)c[nH]c2=O)cc1
InChIKey: IOWPPFLTQZJXMM-BQAIUKQQSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of RUVBL1 (unknown origin)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 464.53, ALogP 4.4, HBA 4, HBD 5, PSA 124, QED 0.26
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CCCCNC(=O)CCc3cn(CCOCCOCCOCCOCCOCCC(=O)N[C@H]4CSCCC(=O)N5CN6CN(C5)C(=O)CCSC[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc5cccc7ccccc57)NC(=O)[C@@H]5CCCN5C4=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4CCC[C@H]4C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@H](C(N)=O)CSCCC6=O)nn3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)C(=O)CCSC[C@@H](C(N)=O)NC1=O
InChIKey: JSHLYRKVAIQTQB-QPMFCGJUSA-N
Target: Tumor necrosis factor receptor superfamily member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07011
Assay: Binding affinity to human CD137 assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 4650.44
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCc4ccc5c(c4)C(C)(C)OC5(CCCNC)c4ccccc4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: FVGKVLVGEBIVEV-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxetine from NET in Sprague-Dawley rat brain prefrontal cortex incubated for 180 mins by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 978.29, ALogP 8.43, HBA 10, HBD 3, PSA 173.12, QED 0.03
Compound (SMILES): Cc1cccc(/C=C/C(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C3)cc2)c1
InChIKey: CYIFFKSGBVEUTN-IQWACHLCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 0.4053 nM (pChEMBL 9.390000343322754)
Descriptors: MW 383.45, ALogP 4.2, HBA 3, HBD 0, PSA 54.45, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: ZBHWZBZPVLEITA-DMQSKOQASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 1387 nM (pChEMBL 5.860000133514404)
Descriptors: MW 1934.33
Compound (SMILES): CC(=O)/C(=N\Nc1ccc(S(N)(=O)=O)cc1)Sc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: XZCQSTLLWVHPPY-SZXQPVLSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 493.57, ALogP 3.14, HBA 9, HBD 2, PSA 136.51, QED 0.14
Compound (SMILES): CC(C)c1nc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: KXMXOSUJBXRHLQ-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 592.19, ALogP 9, HBA 5, HBD 1, PSA 69.87, QED 0.16
Compound (SMILES): CCn1cc(NC(=O)OCc2ccccc2)c2cc(-c3nc(CN4CCN(C)CC4)cs3)ccc21
InChIKey: SSMLYYSUVWYXDZ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 489.65, ALogP 5.28, HBA 7, HBD 1, PSA 62.63, QED 0.38
Compound (SMILES): Cc1c([C@@H](C)Nc2nnc(N(C)C)c3ccc(N4CCNCC4)cc23)cccc1C(F)(F)F
InChIKey: WERDBPJZHBUOBK-MRXNPFEDSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 458.53, ALogP 4.61, HBA 6, HBD 2, PSA 56.32, QED 0.58
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)NC3CCCOC3)cn2)c1
InChIKey: WIUKOHNBYXZBFY-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in Sf9 insect cell membrane using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates assessed as incorporation of [1-14C]decanoyl into triacylglycerol preincubated for 120 mins followed by substrate addition and measured after 40 mins by scintillation counting method
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 421.46, ALogP 3.03, HBA 8, HBD 1, PSA 108.35, QED 0.62
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1ccc2cn[nH]c2c1
InChIKey: BROXUXZMHQXSGO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 401.47, ALogP 3.99, HBA 7, HBD 3, PSA 90.99, QED 0.47
Compound (SMILES): COC[C@@H]1COC(=O)N1c1cn2c(n1)-c1ccc(N3CCC[C@H]3C(N)=O)cc1OCC2
InChIKey: CLVCERILQPIBJR-ZBFHGGJFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 3.24 nM (pChEMBL 8.489999771118164)
Descriptors: MW 427.46, ALogP 1.37, HBA 8, HBD 1, PSA 112.15, QED 0.77
Compound (SMILES): N#Cc1cccnc1N1CCN(CCCN2CCN(c3ccccc3)CC2)CC1
InChIKey: OJNANMGIAFOWHF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells measured after 1 hr by Microbeta plate reader method
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 390.54, ALogP 2.29, HBA 6, HBD 0, PSA 49.64, QED 0.75
Compound (SMILES): CCOc1cccc(C(=O)Nc2cc(C)nn2-c2nc(CC)cc(=O)[nH]2)c1
InChIKey: VZPDZTWISYNECL-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 367.41, ALogP 2.48, HBA 6, HBD 2, PSA 101.9, QED 0.7
Compound (SMILES): Cc1cc(C#N)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12
InChIKey: TVICYYCMYYDJDW-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 362.44, ALogP 5.27, HBA 4, HBD 0, PSA 65.4, QED 0.49
Compound (SMILES): COCCCn1c(C)c(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2ccccc21
InChIKey: PUMYXWWVNYFWDQ-OAQYLSRUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Nma-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-Dnp substrate incubated for 1 hr by FRET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.51, ALogP 2.47, HBA 5, HBD 1, PSA 55.73, QED 0.71
Compound (SMILES): Cc1noc(C)c1CN(C(=O)NCc1ccc(OCC(C)C)cc1)C1CCN(C)CC1
InChIKey: JKLZJOHBHSEMSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 428.58, ALogP 4.13, HBA 5, HBD 1, PSA 70.84, QED 0.68
Compound (SMILES): CCC1(CCCCN2CCN(c3cccc(OCCF)c3)CC2)C(=O)Nc2ccccc21
InChIKey: ZVCXQYWELOUODL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to rat 5-HT7 receptor assessed as inhibition constant
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 439.58, ALogP 4.63, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): N#Cc1ccc(Nc2cnccc2Sc2ccc(Br)cc2CC(=O)[O-])c2ccccc12.[Na+]
InChIKey: CYTDDDGAXQSOFQ-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 490.38, ALogP 6.39, HBA 5, HBD 2, PSA 86.01, QED 0.33
Compound (SMILES): CC(C)Oc1ccc(C2CC(c3ccc(CN4CC(C(=O)[O-])C4)cc3)=NO2)cc1Cl.[Na+]
InChIKey: KIDJHEDYGGYGFI-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 7.03 nM (pChEMBL 8.149999618530273)
Descriptors: MW 428.92, ALogP 4.51, HBA 5, HBD 1, PSA 71.36, QED 0.7
Compound (SMILES): Cn1c(=O)[nH]c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)ccc3F)cc2c1=O
InChIKey: LCMVAIFYNHEBRE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated histone H4 peptide from human recombinant N-terminal GST-tagged BRD4 BD1 (49 to 170 residues) expressed in Escherichia coli expression system incubated for 30 mins by AlphaScreen assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 417.34, ALogP 2.19, HBA 5, HBD 2, PSA 101.03, QED 0.64
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1Cl)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: GJXRUBWLJSXOBW-NDEPHWFRSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 575.11, ALogP 3.98, HBA 4, HBD 2, PSA 98.82, QED 0.27
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1ccc(-c2ccnc(C(=O)O)c2)cc1
InChIKey: HJIMKTSYKCAAPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 JH2 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as dissociation constant measured upto 30 mins in presence of tracer by competitive fluorescence polarization assay
Measurement: Kd = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 494.49, ALogP 2.09, HBA 10, HBD 5, PSA 208.21, QED 0.26
Compound (SMILES): N[C@H]1C[C@@H]1c1ccc(Br)c(F)c1F
InChIKey: FHCTZRIAMYAFMU-VDTYLAMSSA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 248.07, ALogP 2.54, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): CC(=O)N1CCC(C(=O)Nc2cc(-c3cccs3)ccc2N)CC1
InChIKey: AOWNNPKBATYOEX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 343.45, ALogP 3.19, HBA 4, HBD 2, PSA 75.43, QED 0.84
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2nc3ccccc3n2CC2CC2)c1C
InChIKey: LNDUWASCOUGRRM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 2842 nM (pChEMBL 5.550000190734863)
Descriptors: MW 307.4, ALogP 4.26, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(N3CCN(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)c2)c1
InChIKey: XKWSFNDEMWBYOK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 633.07, ALogP 7.64, HBA 6, HBD 1, PSA 75.52, QED 0.21
Compound (SMILES): O=Cc1cccc(CN2CCOc3cc(-c4cnc5[nH]ccc5c4)ccc3C2=O)c1
InChIKey: ISJXUVWCTBPSKH-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 397.43, ALogP 4.08, HBA 4, HBD 1, PSA 75.29, QED 0.53
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3ccc(-c4cccc(C#N)c4)cc3)c2=O)n[nH]c1=O
InChIKey: CSFNWHDTQTUWGT-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 = 14360 nM (pChEMBL 4.840000152587891)
Descriptors: MW 467.41, ALogP 3.67, HBA 7, HBD 1, PSA 105.7, QED 0.48
Compound (SMILES): Cc1oc2ncn(Cc3nnn(C[C@H](O)c4cc5ccc(F)cc5s4)n3)c(=O)c2c1C(N)=O
InChIKey: WHEWGFMWWBERPN-LBPRGKRZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced intracellular calcium accumulation incubated for 10 mins by FLIPR-tetra assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 469.46, ALogP 1.52, HBA 11, HBD 2, PSA 154.95, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CCc1ccc(O)cc1)C(=O)N[C@@H](CN)C(=O)NCC(=O)NC/C=C/C(=O)O
InChIKey: RWNPWYHREODZKW-SRPIJEGYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 PL protease
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 463.49, ALogP -1.85, HBA 7, HBD 7, PSA 199.95, QED 0.17
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3c(C4=CCCC4)cccc3nc21
InChIKey: ZDCSWWJXFFDHMR-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 413.48, ALogP 4.14, HBA 6, HBD 3, PSA 120.05, QED 0.47
Compound (SMILES): N#Cc1[nH]c(=O)c(=O)[nH]c1CCc1ccc(C(F)(F)F)cc1
InChIKey: XNMVJQZFJYXDJA-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 309.25, ALogP 1.74, HBA 3, HBD 2, PSA 89.51, QED 0.85
Compound (SMILES): C[C@]12CC34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2
InChIKey: CSOMAHTTWTVBFL-AMPMPRDPSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 2 (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q5TKS0
Assay: Inhibition of Staphylococcus aureus FabF
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 441.48, ALogP 3.23, HBA 6, HBD 4, PSA 133.16, QED 0.52
Compound (SMILES): O=C(c1cccc(Nc2ncc(Cl)c(NCc3cccc(F)c3)n2)c1)N1CCCNCC1
InChIKey: LCUUGHYOKVYDFF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 454.94, ALogP 4.06, HBA 6, HBD 3, PSA 82.18, QED 0.52
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc(N(C)C)ccc2O)ccc1=O)Cc1ccccc1N(C)C
InChIKey: LUSWYKZXSSNJEA-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q04844
Assay: Mixed type inhibition of AChE (unknown origin) assessed as inhibitory constant by Lineweaver-Burk plot analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 491.68, ALogP 4.83, HBA 7, HBD 1, PSA 64.84, QED 0.35
Compound (SMILES): N#Cc1ccccc1Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: XUJXSBZAABPCMF-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 311.35, ALogP 4.24, HBA 4, HBD 2, PSA 77.39, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(CN(C2CC2)S(=O)(=O)c2c(F)c(F)cc(F)c2F)cc1
InChIKey: QOSNQENAXBJBDT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.37, ALogP 2.72, HBA 4, HBD 2, PSA 86.71, QED 0.33
Compound (SMILES): CCN(CC)Cc1ccc(CCCCCCCCO)cc1O
InChIKey: OGMIWYHOEFYTQH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE in human serum by Ellman's method
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 307.48, ALogP 4.11, HBA 3, HBD 2, PSA 43.7, QED 0.57
Compound (SMILES): CCN(CC)CCN1Cc2[nH]c(/C=C3\C(=O)Nc4ccc(I)cc43)c(C)c2C1=O
InChIKey: VONSOGLDGDAOBP-WJDWOHSUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) preincubated for 20 mins followed 33P ATP addition and measured after 120 min by hotspot assay
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 504.37, ALogP 3.72, HBA 3, HBD 2, PSA 68.44, QED 0.47
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(Cl)c3)c(N)n2)CC1
InChIKey: LWHMMOJLAHFKBH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP and 2p-IRS1 peptide as substrates preincubated for 1 hr and followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 349.89, ALogP 3.18, HBA 6, HBD 2, PSA 81.06, QED 0.89
Compound (SMILES): COC(=O)CCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: BTMNAIUGGJDYEG-GIUVAWJUSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 977.22, ALogP 6.49, HBA 8, HBD 4, PSA 183.32, QED 0.05