lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(Cc1cc2c(C(F)(F)F)cn(-c3cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c3)c(=O)c2[nH]1)CC(C)C
InChIKey: FCEARSYTRXCTCY-GCSLNTQSSA-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 = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 540.63, ALogP 5.66, HBA 6, HBD 1, PSA 71.74, QED 0.31
Compound (SMILES): COc1cc2sc(C(=O)NCCB(O)O)c(F)c2cc1OC
InChIKey: PFSFHWRYNFDLRD-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 327.14
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3C(C(N)=O)C2c2ccc3c(c2)C=C(c2ccc(C(=O)Nc4ccc(O)c(NS(C)(=O)=O)c4)cc2)S3(=O)=O)cc1Cl
InChIKey: DTARHSYJAUKRNV-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 825.37, ALogP 7.22, HBA 8, HBD 4, PSA 193.04, QED 0.09
Compound (SMILES): COC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCO)CC3)cc2OC)ncc1Cl
InChIKey: KMRBDPJQODYQSE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) using STK-Substrate 1-biotin as substrate assessed as inhibition rate measured after 50 mins by HTRF KinEASE-STK S1 kit
Measurement: IC50 = 33.16 nM (pChEMBL 7.480000019073486)
Descriptors: MW 513, ALogP 3.53, HBA 10, HBD 3, PSA 112.08, QED 0.37
Compound (SMILES): C=CS(=O)(=O)Nc1ccc2[nH]c(=O)n(CCC(=O)N[C@H]3CCN(C(=O)Cc4ccc(C)cc4F)C[C@H]3C(=O)N[C@H](CC3CCCCC3)C(=O)NC)c2c1
InChIKey: YSDGSISCOITKFU-SXQNJKPJSA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 753.9, ALogP 2.83, HBA 8, HBD 5, PSA 191.57, QED 0.17
Compound (SMILES): CC(C)(C)NCC(O)c1cc(Cl)c(/N=N/c2c(Cl)cccc2Cl)c(Cl)c1
InChIKey: FXPXGKCWEUQLCR-OCOZRVBESA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 435.18, ALogP 7.14, HBA 4, HBD 2, PSA 56.98, QED 0.49
Compound (SMILES): O=C(Nc1ccc(CN2C[C@H]3C[C@@H]2CO3)cc1)c1cc(N2CCC[C@@H]2c2cc(F)ccc2F)c[nH]c1=O
InChIKey: GMYNOXLWERMVHX-XLGIIRLISA-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 nM (pChEMBL 9)
Descriptors: MW 506.55, ALogP 4.22, HBA 5, HBD 2, PSA 77.67, QED 0.52
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3c(F)cc(S(C)(=O)=O)c(F)c3F)nc(-c3cnn(C)c3)c2C2CC2)n[nH]1
InChIKey: UBDISTILTAMDQE-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 = 10 nM (pChEMBL 8)
Descriptors: MW 532.55, ALogP 4.12, HBA 9, HBD 2, PSA 121.69, QED 0.34
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(CSc3cccc4cccnc34)cc2)ccc1O
InChIKey: IAVVOUNDXCQZMW-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 = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 443.53, ALogP 5.01, HBA 6, HBD 2, PSA 83.81, QED 0.24
Compound (SMILES): N#Cc1sc(Nc2ccccc2)nc1NC(=O)CN1CCCCC1
InChIKey: ALQJGWPXVOTJKV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 using poly-GluTyr (4:1) as substrate measured for 45 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 341.44, ALogP 3.18, HBA 6, HBD 2, PSA 81.05, QED 0.87
Compound (SMILES): O=C(NCc1ccc(NC(=O)c2cc(F)ccc2N2CCCC2)cc1)OCc1ccncc1
InChIKey: NRISFSJQSAGODT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal His-tagged human recombinant NAMPT expressed in Escherichia coli BL 21 (DE3) using NAM and PRPP as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.5, ALogP 4.5, HBA 5, HBD 2, PSA 83.56, QED 0.56
Compound (SMILES): COc1ccc(Nc2ncnc3cc(OCCCC(=O)NO)c4c(c23)OCCO4)cc1
InChIKey: BWVIGNSTXBATFK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin)
Measurement: IC50 = 894.7 nM (pChEMBL 6.050000190734863)
Descriptors: MW 426.43, ALogP 2.82, HBA 9, HBD 3, PSA 124.06, QED 0.28
Compound (SMILES): COc1ccc(-c2cncnc2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1C2=C(C)C
InChIKey: PKLKQLMNEVMFDS-OHGBUVMCSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.57, ALogP 6.04, HBA 5, HBD 2, PSA 93.21, QED 0.28
Compound (SMILES): CCOc1ccccc1OCC(=O)Nc1ccc(-c2ncc3n2CCCC3)cc1
InChIKey: SFUKNHFHMZNRFI-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta fibril ( 1 to 42 residues) (unknown origin) assessed as dissociation constant by fluorescence based assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.47, ALogP 4.3, HBA 5, HBD 1, PSA 65.38, QED 0.65
Compound (SMILES): COC(CN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C)c1ccccc1
InChIKey: CYJVECUASMVXNS-KSQRMEKGSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in male Sprague-Dawley rat liver membrane assessed as inhibition constant in presence of pentazocine by liquid scintillation counter analysis
Measurement: Ki = 2393 nM (pChEMBL 5.619999885559082)
Descriptors: MW 351.49, ALogP 4.3, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): Cc1ccc(CNC(=O)CSc2[nH]c3ccccc3c2SCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: OJHCDFJCLLKHAU-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 544.53, ALogP 6.92, HBA 4, HBD 3, PSA 73.99, QED 0.2
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5cccnc5)cc4)nc3N[C@H]3CC[C@H](O)CC3)cc2)CC1
InChIKey: JBEBXOBWJIDCOA-OHRWXDHWSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 573.75, ALogP 5.14, HBA 8, HBD 3, PSA 89.44, QED 0.26
Compound (SMILES): O=C(CSc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(Cl)c(Cl)c1)NCc1ccccc1F
InChIKey: XQWFKQUXPKWCGG-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 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 548.49, ALogP 6.75, HBA 4, HBD 3, PSA 73.99, QED 0.2
Compound (SMILES): N#Cc1sc(Nc2ccccc2)nc1Nc1cnc(N)o1
InChIKey: UAVVFVFPWSNDNA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 using poly-GluTyr (4:1) as substrate measured for 45 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 1156 nM (pChEMBL 5.940000057220459)
Descriptors: MW 298.33, ALogP 3.07, HBA 8, HBD 3, PSA 112.79, QED 0.68
Compound (SMILES): O=S(=O)(NC[C@@H]1CCCN1)c1cccc(Br)c1
InChIKey: NTTYXMWLTGGPGW-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): Cc1c([C@@H](C)Nc2nc3c(c(=O)n2C2CC4(COC4)C2)CNCC3)cccc1C(F)(F)F
InChIKey: PYRHXRXTFLTMDD-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human His10-tagged SOS1 (564 to 1049 residues) assessed as inhibition of GST-tagged human KRAS G12C mutant (1 to 169 residues) interaction with SOS1 preincubated for 15 mins followed by KRAS addition and measured after 2 hrs by FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.49, ALogP 3.74, HBA 6, HBD 2, PSA 68.18, QED 0.75
Compound (SMILES): Cc1c([C@@H](C)Nc2nc3c(c4cc(=O)n(C5CCOCC5)cc24)CC(N2CCC2)CC3)cccc1C(F)(F)F
InChIKey: QPTHCXSHEZDOCB-YMBRHYMPSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human His10-tagged SOS1 (564 to 1049 residues) assessed as inhibition of GST-tagged human KRAS G12C mutant (1 to 169 residues) interaction with SOS1 preincubated for 15 mins followed by KRAS addition and measured after 2 hrs by FRET assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 540.63, ALogP 5.81, HBA 6, HBD 1, PSA 59.39, QED 0.44
Compound (SMILES): CC(C)(O)c1cc(-c2cnn(CCO)c2)cc2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc12
InChIKey: HWLVBSVBNLEEER-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 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 473.53, ALogP 3.86, HBA 9, HBD 3, PSA 122.39, QED 0.36
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(S(C)(=O)=O)cn(-c4cccc(C5(Cc6nncn6C)COC5)c4)c(=O)c3[nH]2)C1
InChIKey: GCFLIKWSOOBYFU-IBGZPJMESA-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 = 14.21 nM (pChEMBL 7.849999904632568)
Descriptors: MW 550.69, ALogP 2.59, HBA 9, HBD 1, PSA 115.11, QED 0.38
Compound (SMILES): CSc1nnc(SCc2ccc(C(=O)N/N=C/c3cc([N+](=O)[O-])ccc3Cl)cc2)s1
InChIKey: VYMPGTXJKJSASA-AWQFTUOYSA-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 480, ALogP 4.88, HBA 9, HBD 1, PSA 110.38, QED 0.21
Compound (SMILES): O=C1CCC(N2Cc3c(NC(=O)CCc4ccc(OCCCCC(=O)N5CCC(C(=O)Nc6ncc(-c7ccccc7)s6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIKey: REPMILYRHDHPGD-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 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 776.92, ALogP 5.57, HBA 9, HBD 3, PSA 167.11, QED 0.11
Compound (SMILES): COc1ccc(F)c(/C=C(C)/C=C/COc2cccc(C(CC(=O)O)C3CC3)c2)c1
InChIKey: MXQSWWUACGOJAV-CHOBFXNPSA-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 410.49, ALogP 5.84, HBA 3, HBD 1, PSA 55.76, QED 0.5
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc(-c4cccc(C(N)=O)c4)c2)CCC3)n1
InChIKey: CHDDVNAZUAMKAM-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 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 395.47, ALogP 4.03, HBA 5, HBD 1, PSA 86.69, QED 0.57
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C4CC4)cn(-c4cccc(C5(C(F)c6nncn6C)CC(F)(F)C5)c4)c(=O)c3[nH]2)C1
InChIKey: UBCKXVCAJJTOCY-JDEXWRGDSA-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 = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 564.66, ALogP 5.93, HBA 6, HBD 1, PSA 71.74, QED 0.3
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C2CN(c3cc(C(=O)NC)c4ccccc4n3)C2)nc2ccccn12
InChIKey: OJEADTOQGXRTEJ-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 > 100 nM (pChEMBL 7)
Descriptors: MW 499.62, ALogP 2.92, HBA 7, HBD 2, PSA 94.87, QED 0.37
Compound (SMILES): COCC(C)NC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: IPGAEBWHARPZOJ-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 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 289.38, ALogP 0.92, HBA 4, HBD 2, PSA 53.6, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc2nc(Nc3cnn(C)c3)ncc2[nH]1
InChIKey: SOQHAWOHCMSBIG-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of PK-tagged full length human DDR1b in U2OS cells pre-incubated with compound for 30 mins followed by bovine type-II collagen addition and measured after 20 hrs by chemiluminescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 491.48, ALogP 5.68, HBA 6, HBD 3, PSA 100.52, QED 0.29
Compound (SMILES): CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3c(s2)C[Si](C)(c2ccc(OC)cc2)CC3)cc1-n1cccn1
InChIKey: JICHTRHFFNULRJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Agonist activity at rat GPR109A transfected in T-REX-CHO cells by cAMP assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 582.16
Compound (SMILES): O=C1CCC(N2Cc3c(NC(=O)CCCCCN4CCC(C(=O)Nc5ncc(-c6ccccc6)s5)CC4)cccc3C2=O)C(=O)N1
InChIKey: JLBXKIBTESJDRG-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 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 642.78, ALogP 4.42, HBA 8, HBD 3, PSA 140.81, QED 0.21
Compound (SMILES): CCNc1cc(F)cc2c1NC(=O)C2(C)c1ccccc1
InChIKey: YOLQBSRJEDGHNL-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 20 uM ATP
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 284.33, ALogP 3.52, HBA 2, HBD 2, PSA 41.13, QED 0.91
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COc3c(F)c(F)c(C(C)O)c(F)c3F)cc12
InChIKey: LQLQQDONGNIAIY-PFHYKMBWSA-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 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 716.66, ALogP 3.93, HBA 7, HBD 5, PSA 158.85, QED 0.1
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5cc(-c6ccccc6)ncn5)c4)ccc23)cn1
InChIKey: UJYQHZNQZMXUHD-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 554.65, ALogP 7.4, HBA 7, HBD 2, PSA 93.96, QED 0.2
Compound (SMILES): CC[C@@H](C)[C@H]([C@H](CC(=O)N1CCC[C@@H]1[C@@H](OC)[C@H](C)C(=O)N[C@@H](C)[C@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CC[C@@H](NC(=O)CCCCCCC(=O)NCCCC[C@@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(C)C
InChIKey: PNYGMOJZLQOEPV-WSLMVIDMSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA (unknown origin) assessed as inhibition constant
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1304.59
Compound (SMILES): CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4c(O)cccc4F)cc3)CC2)nn1
InChIKey: PDUWTNSNRYDIMZ-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 634.71, ALogP 4.97, HBA 8, HBD 3, PSA 133.21, QED 0.18
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccc(C(C)(C)C)c(Cl)c1)C(c1cc3cc(-c4ccc(C(=O)Nc5ccc(O)c(NS(C)(=O)=O)c5)cc4)ccc3o1)C2C(N)=O
InChIKey: AMBJOKIKXQMYRD-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 807.33, ALogP 8.36, HBA 8, HBD 4, PSA 181.27, QED 0.08
Compound (SMILES): Cc1cccc(-c2nn(Cc3cccc(C#N)c3)cc2-c2ccc3ncnn3c2CCC(N)=O)n1
InChIKey: ODNVLFJDSXDZJW-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 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 462.52, ALogP 3.3, HBA 8, HBD 1, PSA 127.78, QED 0.4
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: IRNPWSDNANXVSS-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 = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 407.42, ALogP 4.25, HBA 3, HBD 2, PSA 77.67, QED 0.53
Compound (SMILES): Fc1ccc(CN2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)cc1F
InChIKey: WYEAXXXBZNASGS-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 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 393.44, ALogP 4.61, HBA 3, HBD 2, PSA 60.6, QED 0.53
Compound (SMILES): CCCCNc1c/c(=N\c2ccc(F)c(Cl)c2)n(C)c(=O)n1C
InChIKey: XOLPJRZYZRAXAC-HMMYKYKNSA-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 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 338.81, ALogP 2.96, HBA 5, HBD 1, PSA 51.32, QED 0.85
Compound (SMILES): CCNC(=O)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: BDXXHOMTDYSEDO-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 327.35, ALogP 2.4, HBA 3, HBD 2, PSA 44.37, QED 0.9
Compound (SMILES): CCCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3cc(F)c(=O)n(C(C)C)c3)n2)CC1
InChIKey: VAOXGASFAYLPJF-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 455.53, ALogP 2.78, HBA 7, HBD 1, PSA 97.19, QED 0.69
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@H]3C[C@@H]2CO3)cc1)c1cc(N2CCC[C@@H]2c2cc(F)ccc2F)c[nH]c1=O
InChIKey: USWUAQFMYXHJPE-DNRQZRRGSA-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 520.54, ALogP 3.86, HBA 5, HBD 2, PSA 94.74, QED 0.53
Compound (SMILES): CN(C)[C@H]1CN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C[C@@H]1F
InChIKey: PBVZVDPWVOBICR-ROUUACIJSA-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 392.44, ALogP 2.37, HBA 8, HBD 1, PSA 85.9, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cc(CN(C)C)ccc1-c1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: SPPBDHSNBBMZHT-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 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 631.84, ALogP 5.5, HBA 7, HBD 3, PSA 106.77, QED 0.18
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(CSc3cccc4cccnc34)cc2)c(O)c1
InChIKey: RKROUSCFOLTUCX-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 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 443.53, ALogP 5.01, HBA 6, HBD 2, PSA 83.81, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3cc(F)ccc3C(C(N)=O)C2c2cc3cc(-c4ccc(C(=O)Nc5ccc(O)c(NC(=O)C(F)(F)F)c5)cc4)ccc3s2)cc1Cl
InChIKey: LUCWBXDMWQKQAA-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 829.27, ALogP 10.09, HBA 6, HBD 4, PSA 141.83, QED 0.07
Compound (SMILES): CCOc1cc(F)ccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)c1
InChIKey: BSKZRTWZXKUISL-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 = 30.37 nM (pChEMBL 7.519999980926514)
Descriptors: MW 464.5, ALogP 4.4, HBA 5, HBD 2, PSA 92.79, QED 0.56
Compound (SMILES): CN1CCN(CCN(C)c2c/c(=N\c3ccc(F)c(Cl)c3)n(C)c(=O)n2C)CC1
InChIKey: RCCGSZMCRKATKG-PTGBLXJZSA-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 422.94, ALogP 1.43, HBA 7, HBD 0, PSA 49.01, QED 0.73
Compound (SMILES): CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1CN(C(=O)Cc2ccc(C)cc2F)CC[C@@H]1NC(=O)CCn1c(=O)[nH]c2ccccc21
InChIKey: FWLLVNYDKQQISD-KTIWRFAQSA-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 608.72, ALogP 2.02, HBA 6, HBD 4, PSA 145.4, QED 0.26
Compound (SMILES): CCC(CC)(c1ccc(C(=O)NCCCCC(=O)NO)cc1)c1ccc(OCC(O)C(C)(C)C)c(C)n1
InChIKey: BTEXLTFGTVAWMQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKK(Ac)AMC as substrate by fluorogenic assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 513.68, ALogP 4.69, HBA 6, HBD 4, PSA 120.78, QED 0.18
Compound (SMILES): CNC(=O)/C=C/c1c(-c2c(-c3cccc(C)n3)nn3c2CCC3)ccc2ncnn12
InChIKey: QRVRHKQISUQOOT-PKNBQFBNSA-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 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 399.46, ALogP 2.67, HBA 7, HBD 1, PSA 90, QED 0.53
Compound (SMILES): CCc1c(N2CCN(C(=O)c3cc4ncc(Cl)cc4[nH]3)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: XZCGYPHXNXMVSF-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 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 744.56, ALogP 5.06, HBA 10, HBD 2, PSA 142.75, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccccc3OC(F)F)nc2=O)cc1Cl
InChIKey: UTQFEWCZFQNROK-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 515.95, ALogP 3.9, HBA 7, HBD 2, PSA 118.22, QED 0.34
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)Nc2ccccc2C(=O)O)nn1Cc1ccccn1
InChIKey: BIOSIMJESLBLKB-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT-1 overexpressed in HEK293 cells assessed as reduction in 14C-uric acid uptake pretreated for 15 mins followed by 14C-uric acid addition measured after 10 mins by a liquid scintillation counter analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 412.45, ALogP 4.25, HBA 5, HBD 2, PSA 97.11, QED 0.49
Compound (SMILES): CO[C@H]1C[C@](c2cccc(-n3cc(C(F)(F)F)c4cc(CNC5(C)CCC5)[nH]c4c3=O)c2)(c2nncn2C)C1
InChIKey: ZKOQELBAEKKDEM-DXKIZBQOSA-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 = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 540.59, ALogP 4.59, HBA 7, HBD 2, PSA 89.76, QED 0.36
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5nccc(-c6ccc(OC)cc6)n5)c4)ccc23)cn1
InChIKey: YIEUFWXYABLSEQ-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 584.68, ALogP 7.41, HBA 8, HBD 2, PSA 103.19, QED 0.18
Compound (SMILES): O=C(NNc1nc(-c2ccc(Br)cc2)cs1)c1ccc(Cl)cc1
InChIKey: WKWKWNUVTJIAGX-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 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 408.71, ALogP 4.98, HBA 4, HBD 2, PSA 54.02, QED 0.6
Compound (SMILES): O=S(=O)(NC[C@@H]1CCCN1)c1cccc(C(F)(F)F)c1
InChIKey: YPQRXRHFRXCMHW-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 308.32, ALogP 1.74, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): Cc1c(N2CC[C@@H](O)C2)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@+](C)[O-].Cl
InChIKey: UPQFTIJWZMUNAK-UCNVLUAZSA-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 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 578.13, ALogP 1.28, HBA 9, HBD 3, PSA 148.1, QED 0.27
Compound (SMILES): Nc1cc(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCOCC5)cc4)n[nH]c3c2)ccn1
InChIKey: VLFNNWBYIXEZRM-FPYGCLRLSA-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 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 425.49, ALogP 3.85, HBA 5, HBD 2, PSA 97.13, QED 0.52
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccc(C(=O)N5CCOCC5)cn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: NNVINCWIJVKGGS-IGQBSVTCSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 658.76, ALogP 4.16, HBA 10, HBD 4, PSA 154.49, QED 0.2
Compound (SMILES): O=C(Nc1cc(Cl)c(F)cc1C(=O)[O-])c1ccc(-n2cnc(F)c2)nn1.[Li+]
InChIKey: PERJCFZJLHMHLM-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Blue ISG cells harbouring SEAP reporter gene assessed as activation of cGAS-STING signaling pathway incubated for 24 hrs by QUANTI-Blue reagent based analysis
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 379.71, ALogP 2.54, HBA 6, HBD 2, PSA 110, QED 0.72
Compound (SMILES): CC1Sc2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2-n2c(-c3ccc(F)cc3F)nnc21
InChIKey: ICHZGLNFDMKCFP-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 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 502.47, ALogP 5.73, HBA 5, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): O=C1CCCN1CC1CCOC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C1
InChIKey: AUKZSQGGRMNUFM-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 424.59, ALogP 3.91, HBA 3, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): COc1ccc(C(C)(C)O)c2nc(Nc3ccc4c(c3)CNC4=O)ncc12
InChIKey: UBYRHAJPVQCGLR-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 364.41, ALogP 2.85, HBA 6, HBD 3, PSA 96.37, QED 0.66
Compound (SMILES): Cc1ccc(-c2csc(NNC(=O)c3ccc(F)cc3)n2)cc1
InChIKey: FCHMMJZUEXOYRN-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 327.38, ALogP 4.01, HBA 4, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C4CC4)cn(-c4cccc(C5(c6nncn6C)CC6(CC6)C5)c4)c(=O)c3[nH]2)C1
InChIKey: HUGDBSCMCLMYRP-NRFANRHFSA-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 = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 522.7, ALogP 5.42, HBA 6, HBD 1, PSA 71.74, QED 0.37
Compound (SMILES): O=C(NCc1ccccc1Cl)Nc1ccc(-c2ccc(=O)[nH]n2)cc1
InChIKey: LTVCNEVVXZTTEN-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 354.8, ALogP 3.41, HBA 3, HBD 3, PSA 86.88, QED 0.67
Compound (SMILES): CC1=CC(=O)N(Nc2nc(N3CC(F)(F)C3)nn3cccc23)C1=O
InChIKey: AILQJPCZWHXIRK-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 334.29, ALogP 0.83, HBA 7, HBD 1, PSA 82.84, QED 0.84
Compound (SMILES): O=S(=O)(Cc1cccc(Cl)c1)N1OCC[C@H]1c1ccccc1
InChIKey: KAEDWKIVEFNTEU-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 = 152.2 nM (pChEMBL 6.820000171661377)
Descriptors: MW 337.83, ALogP 3.55, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): COc1ccc(-c2cccc(C(=O)O)c2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1C2=C(C)C
InChIKey: LVMZQSJEQYKUKE-IVBVTWBMSA-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 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 610.6, ALogP 6.95, HBA 4, HBD 3, PSA 104.73, QED 0.2
Compound (SMILES): COc1cc(-c2cc(OCCCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cnc1OC
InChIKey: QDBDRJYVEVVQTQ-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 = 1755 nM (pChEMBL 5.760000228881836)
Descriptors: MW 736.87, ALogP 6.81, HBA 11, HBD 2, PSA 161.94, QED 0.08
Compound (SMILES): CCc1c(N2CCN(C(=O)c3cc(Cl)cc4[nH]cnc34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: UGRCABFZNCBVAH-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 744.56, ALogP 5.06, HBA 10, HBD 2, PSA 142.75, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cc(CN2CCOCC2)ccc1-c1cc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: ZTTZGDZGUAFHSS-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 657.81, ALogP 4.56, HBA 8, HBD 3, PSA 125.23, QED 0.24
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-HCSCWGLGSA-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 633.21, ALogP 1.63, HBA 9, HBD 2, PSA 148.18, QED 0.25
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: XJZLJQUOCDNRCC-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 = 1 nM (pChEMBL 9)
Descriptors: MW 927.98, ALogP 6.18, HBA 13, HBD 3, PSA 225.18, QED 0.06
Compound (SMILES): Cl.O=S(=O)(NC[C@@H]1CCCN1)c1ccc2[nH]cnc2c1
InChIKey: VSHWRVIWAJRAAY-FVGYRXGTSA-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 = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 280.35, ALogP 0.59, HBA 4, HBD 3, PSA 86.88, QED 0.76
Compound (SMILES): COc1ccc(OCCC(C)(C)C)c(/C=C(C)/C=C/COc2cccc([C@H](C3CC3)[C@@](C)(F)C(=O)O)c2)c1
InChIKey: UUWMMTOGDXRDDS-FSNKBQABSA-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 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 524.67, ALogP 7.86, HBA 4, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccccc1)c1ccccc1
InChIKey: BFEFYEOSEAQDOR-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 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 454.47, ALogP 6.09, HBA 4, HBD 1, PSA 53.43, QED 0.37
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2ccc(C(=O)N3CCN(C(C)C)CC3)cc2)c1
InChIKey: TYAMMDMICSDSAS-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 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 519.62, ALogP 5.49, HBA 5, HBD 2, PSA 86.8, QED 0.43
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: QRMNPASOTGMQSM-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 942.01, ALogP 6.57, HBA 13, HBD 3, PSA 225.18, QED 0.05
Compound (SMILES): O=S(=O)(Cc1ccc(-c2ccsc2)cc1)N1OCC[C@H]1c1ccccc1
InChIKey: WDQABZIRQJUIHU-FQEVSTJZSA-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 = 209.4 nM (pChEMBL 6.679999828338623)
Descriptors: MW 385.51, ALogP 4.62, HBA 4, HBD 0, PSA 46.61, QED 0.64
Compound (SMILES): Cc1ccc(C#Cc2ccc(O)c(C(=O)O)c2)cc1
InChIKey: SOORQYHQWPBWPF-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 252.27, ALogP 2.8, HBA 2, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C4CC4)cn(-c4cccc([C@]5(c6nncn6C)C[C@@H](C)C5)c4)c(=O)c3[nH]2)C1
InChIKey: SGQNORYGWASHTA-VAKBQEFHSA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 510.69, ALogP 5.27, HBA 6, HBD 1, PSA 71.74, QED 0.38
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)Cc2ccc(C)cc2F)CC[C@@H]1NCCCn1c(=O)[nH]c2ccccc21
InChIKey: PHBWCOASTMWSRX-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 0.23
Compound (SMILES): CCCCNc1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: XLFQKRIWWJCHEK-XBTDCMMSSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 533.68, ALogP 6, HBA 8, HBD 4, PSA 107.88, QED 0.15
Compound (SMILES): N#Cc1sc(Nc2ccccc2)nc1NC(=O)CNNCc1ccccc1
InChIKey: QBPDLHTUBMJDNI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 using poly-GluTyr (4:1) as substrate measured for 45 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 378.46, ALogP 2.99, HBA 7, HBD 4, PSA 101.87, QED 0.36
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C4CC4)cn(-c4cccc([C@]5(c6nncn6C)C[C@H](O)C5)c4)c(=O)c3[nH]2)C1
InChIKey: QCVHBUCSNYPPNH-MDERBLSRSA-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 = 16.11 nM (pChEMBL 7.789999961853027)
Descriptors: MW 512.66, ALogP 4, HBA 7, HBD 2, PSA 91.97, QED 0.41
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)Cc2ccc(C)cc2F)CC[C@@H]1N(C)C(=O)CCn1c(=O)[nH]c2ccccc21
InChIKey: LVHGMUJVQYZVGY-XUEBXJBISA-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 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 662.81, ALogP 3.29, HBA 6, HBD 3, PSA 136.61, QED 0.29
Compound (SMILES): CCn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc(F)c1=O
InChIKey: FRKSXWWIHJPBGU-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 413.45, ALogP 1.44, HBA 7, HBD 1, PSA 97.19, QED 0.8