lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(N[C@@H]4CCCNC4)n3)cc2)c1
InChIKey: RPVMHBJQKMPKHF-AREMUKBSSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 530.64, ALogP 4.13, HBA 8, HBD 4, PSA 116.75, QED 0.26
Compound (SMILES): CC(C)(C)NCC(O)c1cc(Cl)c(/N=N/c2ccccc2)c(Cl)c1
InChIKey: BKBQAPKNQMIKDI-GHVJWSGMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from human beta-2 adrenergic receptor expressed in HEK293T cells incubated for 1 hr by Microbeta Wallac Trilux scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.29, ALogP 5.83, HBA 4, HBD 2, PSA 56.98, QED 0.65
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: DEAQGYXPQNATLI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using PIP2 as substrate incubated for 1 hr under dark condition in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 902.5, ALogP 8.32, HBA 13, HBD 3, PSA 198.88, QED 0.05
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C1C(=C(C)N2)C(=O)OCCCOc2ccccc21
InChIKey: WXARFPCKYASYEO-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to N-terminal hexa histidine-tagged human BRDT BD1 extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant incubated for 1 hrs by fluorescence polarization assay
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 383.4, ALogP 1.71, HBA 7, HBD 2, PSA 102.42, QED 0.73
Compound (SMILES): Cn1c(NCCc2ccc(F)cc2)c/c(=N\c2ccc(F)c(Cl)c2)n(C)c1=O
InChIKey: ZKGOLVMPJWTSLG-NCELDCMTSA-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 preincubated with compound for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based multifunctional ELISA reader
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 404.85, ALogP 3.54, HBA 5, HBD 1, PSA 51.32, QED 0.71
Compound (SMILES): C#Cc1cc2c(F)c(C(=O)NCCC(=O)O)sc2cc1OC
InChIKey: GEUKQXZANBEAKD-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type His-tagged STING (unknown origin) measured after 3 hrs incubation by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.33, ALogP 2.23, HBA 4, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)nn3cccc23)C1=O
InChIKey: DHUXRSRSJOHCDF-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in PMA/ionomycin-activated human Jurkat cells expressing IL-2 promoter reporter gene assessed as suppression of IL-2 transcriptional activity incubated for 6 hrs by Bright-Glo Luciferase assay
Measurement: EC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 325.35, ALogP 2.1, HBA 7, HBD 1, PSA 79.6, QED 0.75
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc(C5(c6nncn6C)CCC5)c4)c(=O)c3[nH]2)C1
InChIKey: ONJKWXDTOUXWOO-SFHVURJKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 524.59, ALogP 5.17, HBA 6, HBD 1, PSA 71.74, QED 0.39
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3Cl)nc2n1C1CCCC1
InChIKey: QNSOCBZSUMOYSD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged PARP1(unknown origin) in presence of activated DNA incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 543.03, ALogP 5.29, HBA 7, HBD 3, PSA 134.82, QED 0.27
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)[nH]c2c(/N=N/c3ccc(O)cc3)c(N)nn2c1=O
InChIKey: UYHLBNPQPOEBTP-OCEACIFDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by colorimetric assay
Measurement: IC50 = 68.49 nM (pChEMBL 7.159999847412109)
Descriptors: MW 448.44, ALogP 3.58, HBA 10, HBD 3, PSA 156.66, QED 0.3
Compound (SMILES): COC(=O)CCCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: WZEHAHJCVZVRJT-FMEYXAORSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor in male Sprague-Dawley rat liver membrane assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 317.43, ALogP 2.87, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC[C@@H]1CN(C(=O)Cc2ccc(C)cc2F)CC[C@@H]1NC(=O)CCn1c(=O)[nH]c2ccccc21
InChIKey: KAEKHSBUXOWFCR-JNQIMCCTSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of full-length human WRN extracted from baculovirus infected Sf9 cells using TTTTTTTTTTTTTTTTTTTTTTCCAAGTAAAACGACGGCCAGTGC(BHQ) and (Cyanine5)GCACTGGCCGTCGTTTTACGGTCGTGACT as dsDNA substrate assessed as reduction in unwinding activity preincubated for 40 mins followed by substrate addition measured after 5 mins in presence of ATP by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 634.8, ALogP 3.42, HBA 6, HBD 4, PSA 128.33, QED 0.24
Compound (SMILES): COCCOc1ccc(C(C)(C)O)c2nc(Nc3ccc4c(c3)C(C)(C)OC4=O)ncc12
InChIKey: VYQBOXXFMNTLDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using MiBP as substrate incubated for 40 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 437.5, ALogP 4.03, HBA 8, HBD 2, PSA 102.8, QED 0.42
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2OCc2ccccc2)nc1
InChIKey: LCXPEIXQKUYDOG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against human MOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 453.54, ALogP 4.88, HBA 5, HBD 2, PSA 86.47, QED 0.32
Compound (SMILES): COc1cc2nc(C)nc(NNC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2cc1OC
InChIKey: MYFQUCRQGGLWJM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR (668 to 1210) extracted form Sf9 insect cells
Measurement: IC50 = 0.525 nM (pChEMBL 9.279999732971191)
Descriptors: MW 428.36, ALogP 2.53, HBA 10, HBD 2, PSA 171.65, QED 0.42
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1nccc(-n2cc(NS(=O)(=O)C3CC3)cn2)n1
InChIKey: VYXRTRPWYIWDFN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin)
Measurement: IC50 = 18.81 nM (pChEMBL 7.730000019073486)
Descriptors: MW 581.75, ALogP 2.84, HBA 11, HBD 2, PSA 120.75, QED 0.39
Compound (SMILES): C[C@@H]1O[C@H](CNC(=O)C2CCCN2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: GWRLDIBCEUKQHA-QECKJRJWSA-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: Binding affinity to Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 (DE3) incubated for 5 hrs by fluorescence polarization assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 274.32, ALogP -2.28, HBA 6, HBD 5, PSA 111.05, QED 0.4
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3ccc(S(C)(=O)=O)cc3F)nc(-c3cnn(C)c3)c2C2CC2)n[nH]1
InChIKey: GUOIILXCKYYIAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Binding affinity to NanoLuc-fused PLK4 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 496.57, ALogP 3.84, HBA 9, HBD 2, PSA 121.69, QED 0.4
Compound (SMILES): Cc1cc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)n[nH]1
InChIKey: TVRDAMFZQIBLLS-HNNXBMFYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 345.41, ALogP 3.83, HBA 5, HBD 4, PSA 94.31, QED 0.45
Compound (SMILES): CC(C)(O)c1cc(-c2cn[nH]c2)cc2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc12
InChIKey: BRJBONMQAGKUSO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using MiBP as substrate incubated for 40 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 429.48, ALogP 4.4, HBA 7, HBD 3, PSA 113.02, QED 0.41
Compound (SMILES): O=C(O)C1NCCc2c1[nH]c1ccc(Br)cc21
InChIKey: AUYNPCKCUXBEKT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) in presence of 0.5 uM ATP
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 295.14, ALogP 2.2, HBA 2, HBD 3, PSA 65.12, QED 0.76
Compound (SMILES): O=S(=O)(NC[C@@H]1CCCN1)c1cccc(Cl)c1
InChIKey: BJBVVYPQUMREAA-JTQLQIEISA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with GalphaS-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as GalphaS-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.77, ALogP 1.37, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): N#Cc1ncc(Nc2cn(-c3ccccc3)cn2)nc1O[C@@H]1CCCNC1
InChIKey: BIMVOUVMJGKSDI-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 361.41, ALogP 2.41, HBA 8, HBD 2, PSA 100.68, QED 0.72
Compound (SMILES): Cc1c(N2CCCC2CO)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S+](C)[O-]
InChIKey: OPMGLKXWFJUOCJ-WTHWOSCZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa in Tris buffer using Boc-Asp(OBzl)-Pro-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 592.16, ALogP 1.67, HBA 9, HBD 3, PSA 148.1, QED 0.25
Compound (SMILES): O=C(CC(=O)N1CCC(C(=O)Nc2ncc(-c3ccccc3)s2)CC1)NCCCCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIKey: IZWROUAOLJAEEU-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR peptide as substrate preincubated for 5 mins followed by ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 713.82, ALogP 3.06, HBA 9, HBD 4, PSA 186.98, QED 0.13
Compound (SMILES): O=C(c1ccc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)c(C(F)(F)F)c1)N1CCOCC1
InChIKey: IXSYXTNAVNBTDG-NRFANRHFSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 522.53, ALogP 5.29, HBA 6, HBD 3, PSA 95.17, QED 0.33
Compound (SMILES): CC(C)CC(NC(=O)c1ccccc1)[Si](C)(O)CC(C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: YFJIXFQFMNCVGL-JPHUTSFASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) using N-[3-(2-furyl)-acryloyl]- L -phenylalanylglycylglycin as substrate incubated for 5 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 434.61
Compound (SMILES): CCC(=O)Nc1cc(CN2CCOCC2)ccc1-c1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: RWQGJGXSIJFXRY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 675.9, ALogP 5.5, HBA 8, HBD 3, PSA 116, QED 0.22
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3C(C(N)=O)C2c2cc3cc(-c4ccc(C(=O)Nc5ccc(O)c(NS(C)(=O)=O)c5)cc4)ccc3s2)cc1Cl
InChIKey: FILNRLCLIYFAKN-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING HAQ mutant transfected in human THP1-Blue ISG cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Blue based microplate reader analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 793.37, ALogP 8.82, HBA 7, HBD 4, PSA 158.9, QED 0.09
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: KNDUGEAQDMVEFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 310.34, ALogP 0.4, HBA 7, HBD 1, PSA 117.17, QED 0.82
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CCC(c5nc6c(C(N)=O)cccc6[nH]5)C4)cc3Cl)nc2n1C1CCCC1
InChIKey: IKGYHJBPFGPUJS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged PARP1(unknown origin) in presence of activated DNA incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 113.3 nM (pChEMBL 6.949999809265137)
Descriptors: MW 640.15, ALogP 5.25, HBA 8, HBD 3, PSA 155.13, QED 0.22
Compound (SMILES): O=C1C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCCCNC(=O)[C@H](Cc2cccnc2)N1
InChIKey: RYGGELGJKGMCRW-DTXPUJKBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D using ACC-GKPILFFRLK(DNP)-(dR)-NH2 as substrate assessed as inhibition constant
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 564.77, ALogP 4.4, HBA 5, HBD 4, PSA 120.42, QED 0.44
Compound (SMILES): O=C(Nc1ccc(F)cc1)[C@H]1O[C@H](O[C@@H]2[C@@H](OCc3ccc4ccccc4c3)[C@H](O[C@H]3O[C@H](CNS(=O)(=O)[O-])[C@@H](OCc4ccc5ccccc5c4)C[C@H]3NS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])C[C@H]2NS(=O)(=O)[O-])[C@H](OCc2ccc3ccccc3c2)[C@@H](NS(=O)(=O)[O-])[C@@H]1OCc1ccc2ccccc2c1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: UAACZHJJBWAESI-NINDPPSYSA-I
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of N-terminal His-tagged recombinant human heparanase (36 to 543 residues) extracted from CHO cells using Biotin-heparin sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1535.67
Compound (SMILES): Nc1cc(F)c(S(=O)(=O)NC2COC2)cc1C(=O)Nc1ccc(F)c(C(F)F)c1
InChIKey: DXYJVYDTTDPEPO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsome
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.38, ALogP 2.41, HBA 5, HBD 3, PSA 110.52, QED 0.48
Compound (SMILES): Cn1c(NCCc2ccc3c(c2)OCO3)c/c(=N\c2ccc(F)c(Cl)c2)n(C)c1=O
InChIKey: XCUFAMCZNHKORM-LKUDQCMESA-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 preincubated with compound for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based multifunctional ELISA reader
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 430.87, ALogP 3.13, HBA 7, HBD 1, PSA 69.78, QED 0.67
Compound (SMILES): CC1=CC(=O)N(N(C)c2nc(N3CCCCC3)nn3cccc23)C1=O
InChIKey: MAFFVOQFXLQTFV-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in PMA/ionomycin-activated human Jurkat cells expressing IL-2 promoter reporter gene assessed as suppression of IL-2 transcriptional activity incubated for 6 hrs by Bright-Glo Luciferase assay
Measurement: EC50 = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 340.39, ALogP 1.39, HBA 7, HBD 0, PSA 74.05, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cc(CN2CCN(C3COC3)CC2)ccc1-c1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: CFDBSABMVGLFFG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) by HTRF assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 728.96, ALogP 4.96, HBA 9, HBD 3, PSA 119.24, QED 0.17
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)c1
InChIKey: JDTJSHXZULEFLU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 27.75 nM (pChEMBL 7.559999942779541)
Descriptors: MW 450.47, ALogP 4.01, HBA 5, HBD 2, PSA 92.79, QED 0.61
Compound (SMILES): COc1cc2sc(C(=O)NCCC(N)=O)c(F)c2cc1OC
InChIKey: SMJGARCAKMSTCD-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.35, ALogP 1.66, HBA 5, HBD 2, PSA 90.65, QED 0.84
Compound (SMILES): CC(C)CS(=O)(=O)N1OCC[C@H]1c1ccccc1
InChIKey: NITICWPUEGCPAZ-ZDUSSCGKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 95.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 269.37, ALogP 2.35, HBA 3, HBD 0, PSA 46.61, QED 0.84
Compound (SMILES): CN1CCN(c2ccc(-c3n[nH]c4cc(-c5ccnc(N)c5)ccc34)cc2)CC1
InChIKey: WIFCSXUPOPPAHR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged human recombinant FLT3 catalytic domain (564 to 958 residues) expressed in insect cells using ATP as substrate incubated for 60 mins by LanthaScreen analysis
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 384.49, ALogP 3.63, HBA 5, HBD 2, PSA 74.07, QED 0.56
Compound (SMILES): O=C1c2cc(Cc3cc(Cl)cc(Cl)c3)nn2CCCN1Cc1ccc(C(F)(F)F)cc1
InChIKey: KENVTGHOQAXVLY-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human ClpP expressed in Escherichia coli BL21(DE3) using FITC-casein substrate assessed as fluorescence of FITC
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.31, ALogP 5.85, HBA 3, HBD 0, PSA 38.13, QED 0.48
Compound (SMILES): COCC#Cc1cc(NN2C(=O)C=C(C)C2=O)cc(C(F)(F)F)c1
InChIKey: VROKOTXIWIYUTG-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in PMA/ionomycin-activated human Jurkat cells expressing IL-2 promoter reporter gene assessed as suppression of IL-2 transcriptional activity incubated for 6 hrs by Bright-Glo Luciferase assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 338.29, ALogP 2.35, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): COCCNC(=O)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: XPDFBJIHWGBNAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 357.38, ALogP 2.02, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)ccc2F)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\C(F)(F)F
InChIKey: YISFRLGXVLNAFZ-YTKCGXDCSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6R6I7
Assay: Agonist activity at mouse RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 668.54, ALogP 7.24, HBA 4, HBD 3, PSA 104.73, QED 0.18
Compound (SMILES): CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4ccccc4O)cc3)CC2)nn1
InChIKey: QJNOJWONNKHTHX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length human recombinant CK2alpha expressed in Sf21 cells using RRREDEESDDE peptide as substrate incubated for 40 mins
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 616.72, ALogP 4.83, HBA 8, HBD 3, PSA 133.21, QED 0.19
Compound (SMILES): NC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: CYILBEADSHJQIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 217.27, ALogP 0.25, HBA 3, HBD 2, PSA 58.36, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)nc(C1CN(c3cnc4ccccc4n3)C1)n2-c1ccccc1
InChIKey: YUEKSGMFRCJYHN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (449 to 770 residues) (unknown origin) extracted from Escherichia coli BL21 using 3H-cAMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 391.48, ALogP 4.88, HBA 5, HBD 0, PSA 46.84, QED 0.44
Compound (SMILES): C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC7(CC6)CC(N6CCN(c8cc9c(cc8F)c(N8CCC(=O)N(C)C8=O)nn9C)CC6)C7)CC5)nc4c3F)c12
InChIKey: GSJDDJXYUXWHST-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to 6 His-tagged GDP-loaded human KRAS G12D mutant assessed as GDP-GTP exchange preincubated for 30 mins followed by GTP addition for 30 mins by HTRF method
Measurement: IC50 = 4.02 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1009.15
Compound (SMILES): CN1CCC(c2cc(C(C)(C)O)c3nc(Nc4ccc5c(c4)C(C)(C)OC5=O)ncc3c2)CC1
InChIKey: LWDSQVZEUKWBBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using MiBP as substrate incubated for 40 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 460.58, ALogP 4.82, HBA 7, HBD 2, PSA 87.58, QED 0.54
Compound (SMILES): N#Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN2)cc1
InChIKey: WJQVXSBYDXUWQF-NSHDSACASA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with GalphaS-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as GalphaS-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 0.59, HBA 4, HBD 2, PSA 81.99, QED 0.83
Compound (SMILES): CCN(CC)Cc1cc2c(C(F)(F)F)cn(-c3cccc(C4(c5nncn5C)CCC4)c3)c(=O)c2[nH]1
InChIKey: YLXDGVOJKKPZLV-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 498.55, ALogP 4.78, HBA 6, HBD 1, PSA 71.74, QED 0.4
Compound (SMILES): CCOc1cc(/C=N/Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)ccc1O
InChIKey: JFFWFQFMUFOKEC-VXLYETTFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha phosphorylation in human OVCAR-4 cells by ELISA
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 384.42, ALogP 4.27, HBA 8, HBD 2, PSA 109.88, QED 0.36
Compound (SMILES): CC(C)n1cc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)cn1
InChIKey: JEDYUBZCVACEEH-SFHVURJKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 373.46, ALogP 4.58, HBA 6, HBD 3, PSA 83.45, QED 0.48
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2cnc(Nc3ccc(C#Cc4cc(C(=O)NC5CC5)ccn4)cc3)nc2N[C@H]2CC[C@H](O)CC2)nc1
InChIKey: DCMHGLQSWGRBON-JIBACQESSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 638.75, ALogP 3.59, HBA 10, HBD 5, PSA 171.12, QED 0.17
Compound (SMILES): CCNc1cc(F)cc2c1NC(=O)C2
InChIKey: PAJYBZWDWOZUHX-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) in presence of 0.5 uM ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 194.21, ALogP 1.75, HBA 2, HBD 2, PSA 41.13, QED 0.75
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)Cc2ccc(C(F)(F)F)cc2F)CC[C@@H]1NC(=O)CCn1c(=O)[nH]c2ccccc21
InChIKey: NXDWZCHINKUJSE-MAARLIENSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of full-length human WRN extracted from baculovirus infected Sf9 cells using TTTTTTTTTTTTTTTTTTTTTTCCAAGTAAAACGACGGCCAGTGC(BHQ) and (Cyanine5)GCACTGGCCGTCGTTTTACGGTCGTGACT as dsDNA substrate assessed as reduction in unwinding activity preincubated for 40 mins followed by substrate addition measured after 5 mins in presence of ATP by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 702.75, ALogP 3.65, HBA 6, HBD 4, PSA 145.4, QED 0.23
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc(OCCOCCOCCO)c(C(=O)N3CCOCC3)c2)ncc1Br)S(C)(=O)=O
InChIKey: RHYPGWSFXBUNMC-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by HTRF assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 724.63, ALogP 2.26, HBA 13, HBD 3, PSA 177.57, QED 0.17
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc([C@]5(c6nncn6C)C[C@@H](C)C5)c4)c(=O)c3[nH]2)C1
InChIKey: AMYAYZSNIPMSLY-RXEHIIAQSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 538.62, ALogP 5.41, HBA 6, HBD 1, PSA 71.74, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1)c1nc(-c2ccccc2)cs1
InChIKey: ILLLZBDROHKAFV-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 27.03 nM (pChEMBL 7.570000171661377)
Descriptors: MW 280.35, ALogP 4.06, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CCOC(=O)c1c(C2CN(c3cc(C(=O)N4CCNC5(CC5)C4)c4ccccc4n3)C2)nc2ccccn12
InChIKey: DWVAVIZPCHZCGI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (449 to 770 residues) (unknown origin) extracted from Escherichia coli BL21 using 3H-cAMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 510.6, ALogP 3.24, HBA 8, HBD 1, PSA 92.07, QED 0.41
Compound (SMILES): COCc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(C)(=O)=O)cc2F)nc1-c1cnn(C)c1
InChIKey: PUPXZBNKRQFXMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Binding affinity to NanoLuc-fused PLK4 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 503.59, ALogP 3.49, HBA 10, HBD 2, PSA 127.68, QED 0.35
Compound (SMILES): COc1cc2nc(C)nc(N/N=C/c3ccccc3)c2cc1OC
InChIKey: OMWOFOWGFSPDJY-YBFXNURJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR (668 to 1210) extracted form Sf9 insect cells
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 322.37, ALogP 3.4, HBA 6, HBD 1, PSA 68.63, QED 0.58
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(NC(=O)c4cc(N5CCC[C@@H]5c5cc(F)ccc5F)c[nH]c4=O)ccc3o2)CC1
InChIKey: UGSADIOEZOBBTG-RUZDIDTESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 1 hr in presence of ATP by ELISA method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 561.59, ALogP 4.38, HBA 6, HBD 2, PSA 101.89, QED 0.38
Compound (SMILES): CC(=O)c1ccc(C(=O)N2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)cc1
InChIKey: WTRLOHXNPHTEFX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 413.48, ALogP 4.18, HBA 4, HBD 2, PSA 94.74, QED 0.49
Compound (SMILES): COc1cc(F)c(F)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\c1cocn1
InChIKey: XYGRKIPJABAYFL-KUSACOLQSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 565.47, ALogP 5.6, HBA 5, HBD 2, PSA 93.46, QED 0.38
Compound (SMILES): O=S(=O)(Cc1ccc(Cl)cc1)N1OCC[C@H]1c1ccccc1
InChIKey: WKTYOWJAAWCKQQ-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 344.1 nM (pChEMBL 6.460000038146973)
Descriptors: MW 337.83, ALogP 3.55, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): N#Cc1cccc(-c2csc(C(=O)Nc3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: CVLKXQOPGYQYAF-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 2.93 nM (pChEMBL 8.529999732971191)
Descriptors: MW 373.36, ALogP 4.95, HBA 4, HBD 1, PSA 65.78, QED 0.71
Compound (SMILES): NC(=O)c1ccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIKey: CMBMCICCJPDWSX-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 7.97 nM (pChEMBL 8.100000381469727)
Descriptors: MW 392.27, ALogP 4.47, HBA 4, HBD 2, PSA 85.08, QED 0.69
Compound (SMILES): CCCCn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc(F)c1=O
InChIKey: XWKCUBPBHNJFCW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 441.5, ALogP 2.22, HBA 7, HBD 1, PSA 97.19, QED 0.71
Compound (SMILES): Cn1cnc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)n1
InChIKey: QZABBXQCDQMQMA-AWEZNQCLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 346.4, ALogP 2.93, HBA 7, HBD 3, PSA 96.34, QED 0.53
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccc(Cl)cc2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: VXEPPWQGPYRXLL-KEBDBYFISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 715.2 nM (pChEMBL 6.150000095367432)
Descriptors: MW 418.87, ALogP 1.64, HBA 7, HBD 2, PSA 132.33, QED 0.48
Compound (SMILES): C/C(=N\N=C1/CS(=O)(=O)N(C)c2ccccc21)c1sccc1Cl
InChIKey: PNIBMHXVYYOYOM-YAUBYZHOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A measured after 25 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 367.88, ALogP 3.39, HBA 5, HBD 0, PSA 62.1, QED 0.6
Compound (SMILES): CCOC(=O)c1sc(NNC(=O)c2ccc(Br)cc2)nc1C
InChIKey: BMGLBIHQXAXWJE-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 PLpro using TLKGGI-AMC as substrate assessed as assessed as inhibition constant ny measuring fluorescence signal measured after 15 mins
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 384.26, ALogP 3.15, HBA 6, HBD 2, PSA 80.32, QED 0.61
Compound (SMILES): COc1cc2sc(C(=O)NCC(=O)O)c(F)c2cc1OC
InChIKey: AEOOTMSNCHKAGE-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.31, ALogP 1.87, HBA 5, HBD 2, PSA 84.86, QED 0.88
Compound (SMILES): Cc1nc(-c2nn3c(c2-c2ccc4ncnn4c2/C=C/C(N)=O)CCC3)ccc1Cl
InChIKey: FFEWHSRJJRXDBQ-BQYQJAHWSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 (unknown origin) in presence of ATP
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 419.88, ALogP 3.06, HBA 7, HBD 1, PSA 103.99, QED 0.51
Compound (SMILES): COc1cc2[se]c(C(=O)NCC(C)C(=O)O)c(F)c2cc1OC
InChIKey: BUQAAFKSQPUPJA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 388.25
Compound (SMILES): CCOC(=O)c1c(C2CN(c3ccc4ccccc4n3)C2)nc2ccccn12
InChIKey: MSIPIRYRGLFVOS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (449 to 770 residues) (unknown origin) extracted from Escherichia coli BL21 using 3H-cAMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 372.43, ALogP 3.66, HBA 6, HBD 0, PSA 59.73, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3C(C(N)=O)C2c2cc3cc(-c4ccc(C(=O)NC5CCN(S(C)(=O)=O)CC5)cc4)ccc3o2)cc1Cl
InChIKey: YBGXTRCPLXBLDX-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING HAQ mutant transfected in human THP1-Blue ISG cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Blue based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 753.32, ALogP 7.18, HBA 6, HBD 2, PSA 143.02, QED 0.18
Compound (SMILES): NC(=O)c1cccc(-c2csc(C(=O)Nc3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: HPESBVXMCNNULH-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 2.18 nM (pChEMBL 8.65999984741211)
Descriptors: MW 391.37, ALogP 4.18, HBA 4, HBD 2, PSA 85.08, QED 0.7
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2CCC(N)=O)CCC3)n1
InChIKey: ZWHXMNIAOIKWHC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 (unknown origin) in presence of ATP
Measurement: IC50 = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 387.45, ALogP 2.33, HBA 7, HBD 1, PSA 103.99, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(ncn2CCCC(=O)NNC(=O)c2cccc3[nH]c(-c4ccc(OC(F)F)c(OC(F)F)c4)nc23)n(C)c1=O
InChIKey: QWTRUWPSALRKAM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 632.53, ALogP 2.42, HBA 11, HBD 3, PSA 167.16, QED 0.16
Compound (SMILES): CC[C@H](CNC(=O)c1sc2cc(OC)c(OC)cc2c1F)C(=O)O
InChIKey: HMERRXJQIYMVQL-MRVPVSSYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type His-tagged STING (unknown origin) measured after 3 hrs incubation by HTRF assay
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 355.39, ALogP 2.9, HBA 5, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): COc1ccc(C(C)(C)O)c2nc(Nc3ccc4c(c3)C(C)(C)N(C)C4=O)ncc12
InChIKey: XQXIIUNXDVRESF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using MiBP as substrate incubated for 40 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 406.49, ALogP 3.93, HBA 6, HBD 2, PSA 87.58, QED 0.68
Compound (SMILES): CO[C@H]1C[C@@](c2cccc(-n3cc(C(F)(F)F)c4cc(CN5CC6CCC(C6)C5)[nH]c4c3=O)c2)(c2nncn2C)C1
InChIKey: KBWWTQKUKIAMFV-XKFYODIFSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 566.63, ALogP 4.79, HBA 7, HBD 1, PSA 80.97, QED 0.36
Compound (SMILES): O=S(=O)(Cc1ccc(F)cc1)N1OCC[C@H]1c1ccccc1
InChIKey: ONNVHMZBKIGNDF-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 321.37, ALogP 3.03, HBA 3, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): O=C(O)c1cc(CCCc2ccccc2)ccc1O
InChIKey: GWUDIVAAQOLZRG-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Inverse agonist at human Gal4-HNFalpha-LBD expressed in HEK293T cells transfected with pFR-Luc/pRLSV40 assessed as relative luminescence measured after 14 to 16 hrs by hybrid reporter gene assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 256.3, ALogP 3.27, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): COc1cc2sc(C(=O)NCC(C)C(=O)O)c(F)c2cc1Br
InChIKey: QMZJECZJICFJKQ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.23, ALogP 3.26, HBA 4, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): O=C(NNc1ncc(-c2ccc(Cl)cc2)s1)c1cccc(Cl)c1
InChIKey: FRIUSLMMFCVPKZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 PLpro using TLKGGI-AMC as substrate assessed as assessed as inhibition constant ny measuring fluorescence signal measured after 15 mins
Measurement: Ki = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 364.26, ALogP 4.87, HBA 4, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): N#Cc1ccc(-c2c3n(c4cccnc24)C[C@@H](CO)N(C2CC2)C3=O)cc1F
InChIKey: SXVIXUIAYYFMIA-HNNXBMFYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 using [3H]cAMP as substrate incubated for 30 mins by scintillation proximity assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 376.39, ALogP 2.69, HBA 5, HBD 1, PSA 82.15, QED 0.76
Compound (SMILES): O=S(=O)(NC[C@@H]1CCCN1)c1ccc(Br)cc1
InChIKey: PJRLNEWKSOEHLK-JTQLQIEISA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with GalphaS-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as GalphaS-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.22, ALogP 1.48, HBA 3, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): CNC(=O)C(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)nn1
InChIKey: JGYZMFJXIWIGGZ-RGURZIINSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 369.43, ALogP 1.81, HBA 8, HBD 4, PSA 125.44, QED 0.5
Compound (SMILES): Cc1cccc(-c2nn(C(C)C)cc2-c2ccc3ncnn3c2/C=C/C(N)=O)n1
InChIKey: UJWFLSFHNUFUOP-CMDGGOBGSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 (unknown origin) in presence of ATP
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 387.45, ALogP 3.04, HBA 7, HBD 1, PSA 103.99, QED 0.53
Compound (SMILES): COc1ccc(C(=O)NCC2CCOC3(CCN(C(=O)C4(c5ccccc5)CCCC4)CC3)C2)cc1
InChIKey: VDORQULMLOHFGP-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of N-terminal 6-His/SUMO-tagged CHIKV 181/25 nsP2 extracted from Escherichia coli Rosetta 2 preincubated for 30 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.64, ALogP 4.72, HBA 4, HBD 1, PSA 67.87, QED 0.64
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5ccncc5)cc4)nc3N[C@H]3CC[C@H](O)CC3)cc2)CC1
InChIKey: QSNZRRGMQDIGPJ-OHRWXDHWSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 573.75, ALogP 5.14, HBA 8, HBD 3, PSA 89.44, QED 0.26
Compound (SMILES): CCOc1cc2c(F)c(C(=O)NCCC(=O)O)sc2cc1OC
InChIKey: YIJPBORVZAJEIX-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.36, ALogP 2.65, HBA 5, HBD 2, PSA 84.86, QED 0.81
Compound (SMILES): C[C@@H]1O[C@H](NC(=O)c2ccc(C(C)(C)CN)cc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: IIFNVHPYIYWVLP-ZCNSLSHOSA-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: Binding affinity to Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 (DE3) incubated for 5 hrs by fluorescence polarization assay
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 338.4, ALogP -0.52, HBA 6, HBD 5, PSA 125.04, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3cc(F)ccc3C(C(N)=O)C2c2ccc3sc(-c4ccc(C(=O)Nc5ccc(O)c(NS(C)(=O)=O)c5)cc4)cc3c2)cc1Cl
InChIKey: ZLESFUOJZNLTGE-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING HAQ mutant transfected in human THP1-Blue ISG cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Blue based microplate reader analysis
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 811.36, ALogP 8.96, HBA 7, HBD 4, PSA 158.9, QED 0.09