lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(N3CCCC3=O)n2)C1=O
InChIKey: CMYNCMVRPRXGFV-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 = 1632 nM (pChEMBL 5.789999961853027)
Descriptors: MW 354.29, ALogP 1.87, HBA 5, HBD 1, PSA 82.61, QED 0.84
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCOCC3)cc2NC(=O)/C=C/COC)cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: OTLFBYAXRZIDPM-BQYQJAHWSA-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 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 717.93, ALogP 5.29, HBA 9, HBD 3, PSA 125.23, QED 0.15
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)Nc1ccc(-c2ccc(=O)[nH]n2)cc1
InChIKey: UHGXPVSOOWGSOU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected Sf9 cells using PHOME as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 388.35, ALogP 3.78, HBA 3, HBD 3, PSA 86.88, QED 0.64
Compound (SMILES): Cl.Cl.N[C@H]1C[C@@H](N)[C@H](OCc2cnnn2CC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIKey: SZQJIWXMLGXZHU-VFMOBHMVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV-1 reverse transcriptase assessed as dissociation constant
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 391.48, ALogP 2.16, HBA 7, HBD 2, PSA 109.05, QED 0.6
Compound (SMILES): CCCCS(=O)(=O)N1OCC[C@H]1c1ccccc1
InChIKey: NQEDOMSEHSRCGF-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 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 269.37, ALogP 2.49, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): N#Cc1ccc(CNC(=O)Nc2ccc(-c3ccc(=O)[nH]n3)cc2)c(C(F)(F)F)c1
InChIKey: BGMTWWWZGNKAOO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected Sf9 cells using PHOME as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 413.36, ALogP 3.65, HBA 4, HBD 3, PSA 110.67, QED 0.61
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3ccc(C#Cc4cc(C(=O)NC5CC5)ccn4)cc3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: HGFPFXKOGYCUDC-YLIUREIVSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 608.75, ALogP 3.45, HBA 9, HBD 5, PSA 144.4, QED 0.24
Compound (SMILES): Cc1ccc(-c2cc(-c3cccs3)n3nc(N)c(/N=N/c4ccc(O)cc4)c3n2)cc1
InChIKey: LTPKLHMGIZLZNP-CYYJNZCTSA-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 = 53.32 nM (pChEMBL 7.269999980926514)
Descriptors: MW 426.51, ALogP 6.14, HBA 8, HBD 2, PSA 101.16, QED 0.34
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2nc3nonc3nc2Nc2cccc(C(F)(F)F)c2)c1O
InChIKey: IFBDGNORTNCHAR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human U87/CD4/CCR5 cells assessed as inhibition of LD78beta-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.39, ALogP 3.93, HBA 9, HBD 3, PSA 129.3, QED 0.38
Compound (SMILES): COc1ccc(-c2c3n(c4cc(F)cnc24)C[C@H](CO)N(C2CC2)C3=O)cn1
InChIKey: JAZMGOPUOPHRKO-CQSZACIVSA-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 382.4, ALogP 2.23, HBA 6, HBD 1, PSA 80.48, QED 0.75
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccc(COc2cccc3ccccc23)cc1
InChIKey: PKOLZOAOFVEVPI-JFLMPSFJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp13 by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.89, ALogP 5.74, HBA 5, HBD 1, PSA 93.83, QED 0.22
Compound (SMILES): C[C@H](Nc1nc(Nc2ccc3ncccc3c2)nc2[nH]ccc12)C1CC1
InChIKey: QLCRPPKDXRWZPR-LBPRGKRZSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 344.42, ALogP 4.46, HBA 5, HBD 3, PSA 78.52, QED 0.5
Compound (SMILES): Cn1ccc(-c2cc(C(C)(C)O)c3nc(Nc4ccc5c(c4)C(C)(C)OC5=O)ncc3c2)n1
InChIKey: FGWDAXNCLHFGIX-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 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 443.51, ALogP 4.41, HBA 8, HBD 2, PSA 102.16, QED 0.45
Compound (SMILES): O=C1c2c(-c3ccc(Cl)c(F)c3)c3ncccc3n2C[C@H](CO)N1C1CC1
InChIKey: KVGKJGSNVFPOQO-CYBMUJFWSA-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 385.83, ALogP 3.47, HBA 4, HBD 1, PSA 58.36, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SC(C(=O)Nc3ccc(C(F)(F)F)cc3)c3ccccc3)nc2=O)cc1Cl
InChIKey: TXYMORLVMXJYLS-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 594.04, ALogP 6.06, HBA 6, HBD 2, PSA 108.99, QED 0.2
Compound (SMILES): O=C1c2cc(Cc3ccccc3)nn2CCCN1Cc1ccc2c(c1)OCO2
InChIKey: QPDWJUKDHSHDRM-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.43, ALogP 3.25, HBA 5, HBD 0, PSA 56.59, QED 0.7
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: HNNDVKGPEMAZHT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 432.47, ALogP 5.26, HBA 4, HBD 1, PSA 53.43, QED 0.57
Compound (SMILES): O=C(O)c1cc(C#Cc2ccc(Cl)cc2Cl)ccc1O
InChIKey: UVAYAADOWKBXFX-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Agonist activity 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: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 307.13, ALogP 3.8, HBA 2, HBD 2, PSA 57.53, QED 0.79
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc(C5(c6nncn6C)COC5)c4)c(=O)c3[nH]2)C1
InChIKey: DRFIJHDNOZKEKE-KRWDZBQOSA-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 = 5.29 nM (pChEMBL 8.279999732971191)
Descriptors: MW 526.56, ALogP 4.01, HBA 7, HBD 1, PSA 80.97, QED 0.43
Compound (SMILES): CCN(c1nc(Nc2cc(C)[nH]n2)c(C2CC2)c(-c2cnn(C)c2)n1)c1ccc(S(C)(=O)=O)cc1F
InChIKey: KSCKNXBMQPNORZ-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 510.6, ALogP 4.23, HBA 9, HBD 2, PSA 121.69, QED 0.36
Compound (SMILES): COc1cc2sc(C(=O)NCC(C)(C)C(=O)O)c(F)c2cc1OC
InChIKey: HIBNDMRKCKXNGV-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 355.39, ALogP 2.9, HBA 5, HBD 2, PSA 84.86, QED 0.83
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc(-c2ccc(=O)[nH]n2)cc1
InChIKey: LDPHQLOPURDPPZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected Sf9 cells using PHOME as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 320.35, ALogP 2.76, HBA 3, HBD 3, PSA 86.88, QED 0.69
Compound (SMILES): CCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3cc(F)c(=O)n(C(C)C)c3)n2)CC1
InChIKey: MKRAPPDOLMALNU-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 441.5, ALogP 2.39, HBA 7, HBD 1, PSA 97.19, QED 0.74
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: MLYHEISMWHHJNH-JWEJLUPDSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Inhibition of human pancreatic alpha-amylase using starch as substrate pre-incubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based analysis
Measurement: IC50 = 61130 nM (pChEMBL 4.210000038146973)
Descriptors: MW 422.56, ALogP 4.74, HBA 7, HBD 2, PSA 66.38, QED 0.27
Compound (SMILES): O=C(CCCOc1cc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2c2c1OCCO2)NO
InChIKey: VZTKMSMORCHJMJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.4, ALogP 3.83, HBA 8, HBD 3, PSA 114.83, QED 0.27
Compound (SMILES): O=C(N1CCC2(CC1)CC(CN1CCCCS1(=O)=O)CCO2)C1(c2ccc(F)cc2)CCCC1
InChIKey: CWLIMEUOXRQIRC-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 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 492.66, ALogP 3.85, HBA 4, HBD 0, PSA 66.92, QED 0.64
Compound (SMILES): CNc1cc(F)cc2c1NC(=O)C2
InChIKey: WLHJDFKUFZAUAK-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 180.18, ALogP 1.36, HBA 2, HBD 2, PSA 41.13, QED 0.68
Compound (SMILES): Cc1cc(C)nc(-c2nn3c(c2-c2ccc4ncnn4c2/C=C/C(N)=O)CCC3)c1
InChIKey: GLXBHBVSIWUWHF-VOTSOKGWSA-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 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 399.46, ALogP 2.72, HBA 7, HBD 1, PSA 103.99, QED 0.53
Compound (SMILES): O=C1c2cc(Cc3ccccc3)nn2CCCN1Cc1ccc(Br)cc1
InChIKey: SXBIZOBJNTWHRM-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 410.31, ALogP 4.28, HBA 3, HBD 0, PSA 38.13, QED 0.64
Compound (SMILES): O=C(CSc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(Cl)c(Cl)c1)NCc1ccc(-c2ccccc2)cc1
InChIKey: DFIKRFXGDOZFRK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 RdRp expressed in HEK293T cells co-transfected with pCoV-Gluc and pCOVID-nsp12/7/8 incubated for 24 hrs by microplate luminometric analysis
Measurement: EC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 606.6, ALogP 8.28, HBA 4, HBD 3, PSA 73.99, QED 0.14
Compound (SMILES): CC1Sc2ncc(C(=O)NCc3cc4ccccc4o3)cc2-n2c(-c3ccc(F)cc3)nnc21
InChIKey: RLESYOPMHBPFMC-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING R232 variant transfected in HEK293T cells expressing ISRE.ISG54 luciferase reporter assessed as secretory reporter gene activity by measuring luciferase level incubated for 20 hrs by luminometer
Measurement: EC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 471.52, ALogP 5.31, HBA 7, HBD 1, PSA 85.84, QED 0.38
Compound (SMILES): CC(C)(C)NCC(O)c1cc(Cl)c(/N=N/c2ccccc2)c(C#N)c1
InChIKey: ZFKNBBCZWLFZAR-WCWDXBQESA-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 356.86, ALogP 5.05, HBA 5, HBD 2, PSA 80.77, QED 0.74
Compound (SMILES): CCCCCC(=O)NCC1CCOC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C1
InChIKey: DOGASGAKLIFHNA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 454.66, ALogP 4.98, HBA 3, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): NC(=O)c1ccc(-c2csc(C(=O)Nc3ccc(OC(F)F)cc3)n2)cc1
InChIKey: ARWXXFBEHNYANS-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 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 389.38, ALogP 3.76, HBA 5, HBD 2, PSA 94.31, QED 0.67
Compound (SMILES): Cc1sc(C(=O)Nc2ccc(C(F)(F)F)cc2)nc1-c1cccc(F)c1
InChIKey: OVAMSESOBUZNBX-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 = 2.12 nM (pChEMBL 8.670000076293945)
Descriptors: MW 380.37, ALogP 5.53, HBA 3, HBD 1, PSA 41.99, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(Nc3ccc(OCC(=O)N(C)C)c(NC(=O)c4ccn(CCF)n4)c3)ncc2Br)c(NC(C)=O)c1
InChIKey: RYPUAXRFVMEMJB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by HTRF assay
Measurement: IC50 = 6.78 nM (pChEMBL 8.170000076293945)
Descriptors: MW 711.55, ALogP 4.53, HBA 11, HBD 5, PSA 184.5, QED 0.13
Compound (SMILES): CCc1c(N2CC[C@H](N(C)C)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@+](C)[O-]
InChIKey: JIQRNDHLAYBGQI-MULIXUIOSA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 633.21, ALogP 1.63, HBA 9, HBD 2, PSA 148.18, QED 0.25
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3ccccc3)nn3cccc23)C1=O
InChIKey: FZNRMWSUSIUJKX-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 = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 319.32, ALogP 2.04, HBA 6, HBD 1, PSA 79.6, QED 0.75
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCCCCCCCCCCNC(=O)[C@@H](N)CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: WPNHKMHBULGILW-ODMLWHIESA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA (unknown origin) in human LNCaP cells
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1409.54
Compound (SMILES): CCOCCNC(=O)c1ccc2c3c1CCCN3CCNC2
InChIKey: GFVPTEUVMUCHLX-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 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 303.41, ALogP 1.31, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): COCCn1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)c(Cl)n1
InChIKey: IISXKIXOVVVGTI-JTQLQIEISA-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 375.86, ALogP 3.41, HBA 7, HBD 3, PSA 92.68, QED 0.56
Compound (SMILES): CC1=CC(=O)N(N(C)c2nc(N3CCCC(F)(F)C3)nn3cccc23)C1=O
InChIKey: MINRWOLYISAGDR-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 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 376.37, ALogP 1.63, HBA 7, HBD 0, PSA 74.05, QED 0.76
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc([C@]5(c6nncn6C)C[C@H](C#N)C5)c4)c(=O)c3[nH]2)C1
InChIKey: KRIXWLMBFZVVDW-CLWPXKJUSA-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 549.6, ALogP 4.92, HBA 7, HBD 1, PSA 95.53, QED 0.38
Compound (SMILES): O=C1CCC(N2Cc3c(NC(=O)CCCCOc4ccc(CC(=O)N5CCC(C(=O)Nc6ncc(-c7ccccc7)s6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIKey: IARCSSVHTFIOFU-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 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 762.89, ALogP 5.18, HBA 9, HBD 3, PSA 167.11, QED 0.12
Compound (SMILES): CNC(=O)C(C)n1cc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)cn1
InChIKey: OMLUQIFWMNNNQG-UWBLVGDVSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 416.49, ALogP 3.3, HBA 7, HBD 4, PSA 112.55, QED 0.38
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2/C=C/C(N)=O)CCCC3)n1
InChIKey: JZUMRDUWYPZBEX-MDZDMXLPSA-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 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 399.46, ALogP 2.8, HBA 7, HBD 1, PSA 103.99, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cc(CN(CC)CC)ccc1-c1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: XULVAOUKNPKDLA-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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 659.9, ALogP 6.28, HBA 7, HBD 3, PSA 106.77, QED 0.14
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: AOACGRLXESJSPE-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 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 382.79, ALogP 5.73, HBA 3, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1cc(NC(=O)c2ccc(-c3ccc4oc(C5C(C(N)=O)c6ccccc6C(=O)N5c5ccc(Br)c(Cl)c5)cc4c3)cc2)ccc1O
InChIKey: WZNCCKYHNRDXIV-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 800.09, ALogP 7.82, HBA 7, HBD 4, PSA 172.04, QED 0.09
Compound (SMILES): Cc1c(C(=O)N/N=C/c2cccc3ccccc23)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: MNHGQVKQONVEAW-YDZHTSKRSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 434.48, ALogP 2.14, HBA 7, HBD 2, PSA 132.33, QED 0.37
Compound (SMILES): CC1CN2CCNCc3ccc(C(=O)NCC(F)F)c1c32
InChIKey: KGOOOHQKLRUVSF-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 295.33, ALogP 1.71, HBA 3, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): CCCN1CC(Oc2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIKey: SHVFBFMNFYIRFM-UHFFFAOYSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 375.44, ALogP 2.75, HBA 8, HBD 1, PSA 91.89, QED 0.68
Compound (SMILES): O=C(Nc1ccc(I)cc1)c1nc(-c2ccccc2)cs1
InChIKey: NFMIIXKDORQLOT-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 406.25, ALogP 4.67, HBA 3, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): Cc1c(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)cnn1C(C)C
InChIKey: IZANPLJKEFJVLY-NSHDSACASA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 339.45, ALogP 4, HBA 6, HBD 3, PSA 83.45, QED 0.63
Compound (SMILES): CCc1c(N2CCN(C(=O)c3nccc4cn[nH]c34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: WMUWIGJBEGHDQQ-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal FLAG-tagged human full length WRN expressed in baculovirus-infected Sf9 cells assessed as inhibition of ATPase activity using M13ssDNA and ATP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by ADP-Glo kinase assay based luminescence analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 711.1, ALogP 3.8, HBA 11, HBD 2, PSA 155.64, QED 0.26
Compound (SMILES): CNC(=O)c1cc(N2CC(c3nc4ccccn4c3C(=O)OC3COC3)C2)nc2ccccc12
InChIKey: GZFZBGARFPKTNI-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 457.49, ALogP 2.4, HBA 8, HBD 1, PSA 98.06, QED 0.46
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2ccccc2Cl)c1O
InChIKey: CESKFUOFZUYBDR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human U87/CD4/CCR5 cells assessed as inhibition of LD78beta-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 496.34, ALogP 3.76, HBA 10, HBD 3, PSA 146.37, QED 0.34
Compound (SMILES): COc1cccc(CN2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)c1
InChIKey: GLRDKFWHPFFWFZ-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 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 387.49, ALogP 4.34, HBA 4, HBD 2, PSA 69.83, QED 0.53
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(-n3cc(C(F)(F)F)c4cc(CN5CCCC6(CC6)C5)[nH]c4c3=O)c2)C[C@H](C)C1
InChIKey: YIQKSNXASYRRJN-CGSFZAOMSA-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 = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 550.63, ALogP 5.56, HBA 6, HBD 1, PSA 71.74, QED 0.35
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2c[nH]c3ncccc23)cc1
InChIKey: GEISOORMEHJVKQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) preincubated with compound for 30 mins followed by substrate and ATP addition and measured after 120 mins by ADP-Glo kinase assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 287.34, ALogP 2.67, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): O=C(CSc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(Cl)c(Cl)c1)NCc1ccc(Cl)cc1
InChIKey: YAKHEYPKBIRMSM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 RdRp expressed in HEK293T cells co-transfected with pCoV-Gluc and pCOVID-nsp12/7/8 incubated for 24 hrs by microplate luminometric analysis
Measurement: EC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 564.95, ALogP 7.27, HBA 4, HBD 3, PSA 73.99, QED 0.19
Compound (SMILES): c1ccc2c(c1)CC[C@@H]2Nc1nc(Nc2ccc(-c3ncco3)cc2)nc2[nH]ccc12
InChIKey: DYMIBLWAQDDIFX-FQEVSTJZSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 408.47, ALogP 5.46, HBA 6, HBD 3, PSA 91.66, QED 0.36
Compound (SMILES): CSC[C@@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: AUSWZMPQDDVDBG-PHDIDXHHSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant PSMA
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 308.31, ALogP -0.58, HBA 5, HBD 5, PSA 153.03, QED 0.38
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc([C@]5(c6nncn6C)C[C@@H](CC#N)C5)c4)c(=O)c3[nH]2)C1
InChIKey: IXABLRFSRVUVQD-QWQFASRJSA-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 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 563.63, ALogP 5.31, HBA 7, HBD 1, PSA 95.53, QED 0.34
Compound (SMILES): CCC(CNC(=O)c1[se]c2cc(OC)c(OC)cc2c1F)C(=O)O
InChIKey: ANRVUXOPCJKCCE-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 402.28
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5ncccc5C(=O)NC5CC5)cc4)nc3N[C@H]3CC[C@H](O)CC3)cc2)CC1
InChIKey: ANHPRKQJYUKARQ-HFFMGJCWSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 656.84, ALogP 5.04, HBA 9, HBD 4, PSA 118.54, QED 0.18
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3C(C(N)=O)C2c2cc3cc(-c4ccc(C(=O)Nc5cc(-c6ccco6)n[nH]5)cc4)ccc3o2)cc1Cl
InChIKey: RFAPEPBSLJJKLM-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 724.22, ALogP 9.26, HBA 6, HBD 3, PSA 147.46, QED 0.15
Compound (SMILES): O=C([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)N1CCOCC1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PVIRPKODDUPNKQ-TZEQGHAVSA-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1511.67
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(C(C)(C)O)c2nc(Nc3ccc4c(c3)C(C)(C)OC4=O)ncc2c1
InChIKey: UFNDCJZSUXMLLQ-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 = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 471.56, ALogP 5.02, HBA 8, HBD 2, PSA 102.16, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@@H]1CCCN1
InChIKey: KXQKWDLWJHHDOM-VIFPVBQESA-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 285.33, ALogP 0.63, HBA 5, HBD 2, PSA 101.34, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(Nc3ccc(NC(=O)CCNC(=O)c4ccc(F)nc4)cc3)ncc2Br)c(NC(C)=O)c1
InChIKey: YQIDIEXBSPTVSI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by HTRF assay
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 664.5, ALogP 4.94, HBA 9, HBD 6, PSA 179.13, QED 0.12
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1-n1cnc(Nc2cnc(C#N)cn2)c1
InChIKey: REUDKWLNHJXUHV-UHFFFAOYSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 390.45, ALogP 2.04, HBA 9, HBD 1, PSA 95.13, QED 0.71
Compound (SMILES): COc1ccc(F)c(/C=C/COc2cccc(C(CC(=O)O)C3CC3)c2)c1
InChIKey: BXPREAKROAXEAS-HWKANZROSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in HEK293 cells assessed as intracellular cAMP level incubated for 30 mins by LANCE Ultra cAMP kit based multiplate reader analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.42, ALogP 4.89, HBA 3, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): NC(=O)NCC1CCOC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C1
InChIKey: BOVUTCAKUQKKLQ-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 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.54, ALogP 2.95, HBA 3, HBD 2, PSA 84.66, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc2=O)cc1Cl
InChIKey: LCVRBHCJJZWVHH-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 EC50 at 60 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.6 nM)
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 517.94, ALogP 4.31, HBA 6, HBD 2, PSA 108.99, QED 0.37
Compound (SMILES): Nc1ccc(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)n[nH]c3c2)cn1
InChIKey: RPNOOFKGSVSVDT-YCRREMRBSA-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 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 424.51, ALogP 3.42, HBA 5, HBD 3, PSA 99.93, QED 0.47
Compound (SMILES): c1ccc2c(c1)CC[C@@H]2Nc1ncnc2[nH]ccc12
InChIKey: UVNSDOGOYDQGLY-ZDUSSCGKSA-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 250.31, ALogP 3.06, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): CC(C)(C)NCC(O)c1ccc(/N=N/c2ccccc2)c(Cl)c1
InChIKey: OBFPFIZMHQMOFW-QURGRASLSA-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 331.85, ALogP 5.18, HBA 4, HBD 2, PSA 56.98, QED 0.74
Compound (SMILES): C[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)nc2[nH]ccc12)C1CC1
InChIKey: IZPVUMRGYKCOIU-VIFPVBQESA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 323.4, ALogP 3.51, HBA 5, HBD 4, PSA 94.31, QED 0.56
Compound (SMILES): COc1ccc(OCC2CC2)c(/C=C(C)/C=C/COc2cccc(C(CC(=O)O)C3CC3)c2)c1
InChIKey: ABLYDLSSJQZERY-KNLQJOFJSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in HEK293 cells assessed as intracellular cAMP level incubated for 30 mins by LANCE Ultra cAMP kit based multiplate reader analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.59, ALogP 6.49, HBA 4, HBD 1, PSA 64.99, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(-c4ccc(Cl)nc4)cn(C)c3c2)cc1Nc1nccc(-c2ccc(OC3CC3)cc2)n1
InChIKey: DQACPFSKBVHZLV-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal poly his tagged recombinant human ROR1 (Met453 to Asn783 residues) extracted from Baculovirus infected in Insect cell immobilized in CM5 sensor chip assessed as dissociation constant measured up to 120 secs by surface plasmon resonance assay
Measurement: Kd = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 601.11, ALogP 8.2, HBA 7, HBD 2, PSA 93.96, QED 0.17
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@@H](C[C@@H]3CC(=O)NC3=O)C(=O)COc3c(F)c(F)c(CO)c(F)c3F)cc12
InChIKey: RPPLWSOGJKHGEE-XGRCMKMKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L using Z-Leu-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 716.62, ALogP 2.89, HBA 8, HBD 5, PSA 175.92, QED 0.08
Compound (SMILES): Cc1ccc(NC(=O)c2nc(-c3ccccc3)cs2)cc1
InChIKey: PEPRQOSSKOOIDT-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 = 36.97 nM (pChEMBL 7.429999828338623)
Descriptors: MW 294.38, ALogP 4.37, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Cc1cccc(-c2nn(Cc3cccc(C(F)F)c3)cc2-c2ccc3ncnn3c2/C=C/C(N)=O)n1
InChIKey: XPPMWPXLUQPWBC-MDZDMXLPSA-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 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 485.5, ALogP 4.45, HBA 7, HBD 1, PSA 103.99, QED 0.34
Compound (SMILES): Cc1cc(C[C@@H](N)Cn2nncc2-c2ccccc2)c(F)cc1F
InChIKey: MPIWDMVOXWUXFO-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of His6-tagged recombinant DPP4 (unknown origin) extracted from baculovirus infected high five cells using Ala-Pro-AMC as substrate
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 328.37, ALogP 3.1, HBA 4, HBD 1, PSA 56.73, QED 0.78
Compound (SMILES): COc1cc2nccc(Oc3c(F)cc(NC(=O)c4cnccc4OC)cc3F)c2cc1O[C@@H](C)CO
InChIKey: GCIKJNJUNJFZPR-AWEZNQCLSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST-tagged wild-type human c-MET (956 to 1390 residues) extracted from baculovirus infected Sf21 cells using 5-FAM-KKKKEEIYFFF-CONH2 as substrate preincubated for 30 mins followed by ATP addition measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 511.48, ALogP 4.73, HBA 8, HBD 2, PSA 112.03, QED 0.33
Compound (SMILES): CONC(=O)CCNC(=O)c1sc2cc(OC)c(OC)cc2c1F
InChIKey: NZFXHQLCJYFCAX-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 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 356.38, ALogP 1.86, HBA 6, HBD 2, PSA 85.89, QED 0.74
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2cccc(F)c2)cs1
InChIKey: XTGPWMPTAFFGTR-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 = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 367.23, ALogP 5.51, HBA 3, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): CCc1c(N2CCN(C(=O)c3cc(Br)cc4[nH]cnc34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: WXZDINWGKHDUJB-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal FLAG-tagged human full length WRN expressed in baculovirus-infected Sf9 cells assessed as inhibition of ATPase activity using M13ssDNA and ATP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by ADP-Glo kinase assay based luminescence analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 789.01, ALogP 5.17, HBA 10, HBD 2, PSA 142.75, QED 0.23
Compound (SMILES): CC1Sc2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2-n2c(Cc3ccccc3)nnc21
InChIKey: KHMMZEOXTBOWPI-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING R232 variant transfected in HEK293T cells expressing ISRE.ISG54 luciferase reporter assessed as secretory reporter gene activity by measuring luciferase level incubated for 20 hrs by luminometer
Measurement: EC50 = 1545 nM (pChEMBL 5.809999942779541)
Descriptors: MW 480.52, ALogP 5.37, HBA 5, HBD 1, PSA 59.81, QED 0.42
Compound (SMILES): O=C([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)N1CCCCC1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: KRPUXHNEKWTEEF-MCTRRXNESA-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1509.7
Compound (SMILES): Cc1ccccc1CCc1ccc(O)c(C(=O)O)c1
InChIKey: CCRPVBHDSZRBRJ-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Agonist activity 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: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 256.3, ALogP 3.18, HBA 2, HBD 2, PSA 57.53, QED 0.88
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C1C(=C(C)N2)C(=O)OCc2ccccc2OCCCOc2ccccc21
InChIKey: RGIXLJBDKWVKHS-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 489.53, ALogP 3.29, HBA 8, HBD 2, PSA 111.65, QED 0.5
Compound (SMILES): C[C@@H]1CN(C(=O)c2sc(-c3cc(F)c(F)c(O)c3F)nc2C(F)(F)F)C[C@H](C)O1
InChIKey: IBCGFDLWZCNPKP-KNVOCYPGSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 440.37, ALogP 4.2, HBA 5, HBD 1, PSA 62.66, QED 0.56
Compound (SMILES): Cc1c(COc2ccc3cc(CNCCO)ccc3c2)cccc1-c1cccc(OCCCCCN2CCCC2)c1
InChIKey: HHCVBPUWNGAXNZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.76, ALogP 7.12, HBA 5, HBD 2, PSA 53.96, QED 0.15