lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=CC(=O)N(Nc2nc(N3CCCC3)nn3cccc23)C1=O
InChIKey: VBAIETCXKZTLGY-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 312.33, ALogP 0.97, HBA 7, HBD 1, PSA 82.84, QED 0.85
Compound (SMILES): CCc1c(N2CCN(C(=O)c3cc4ccc(Cl)nc4[nH]3)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: MQQWQHLXGPSXOS-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 = 1248 nM (pChEMBL 5.900000095367432)
Descriptors: MW 744.56, ALogP 5.06, HBA 10, HBD 2, PSA 142.75, QED 0.22
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: VIJZGPDFJMAFIU-SSDVNMTOSA-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 = 844.9 nM (pChEMBL 6.070000171661377)
Descriptors: MW 474.5, ALogP 1.01, HBA 10, HBD 2, PSA 160.02, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3O[C@H](O[C@@H]4[C@@H](O)[C@H](O[C@H]5O[C@H](CNS(=O)(=O)[O-])[C@@H](O)C[C@H]5NS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])C[C@H]4NS(=O)(=O)[O-])[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H]3O)CC2)cc1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: KQGWZALJQKNHAG-AUBIIOAOSA-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 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1104.14
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C1C(=C(C)N2)C(=O)OCCCCOc2cc(C)ccc21
InChIKey: FUAILLBSNWDEAJ-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 411.46, ALogP 2.41, HBA 7, HBD 2, PSA 102.42, QED 0.7
Compound (SMILES): N#Cc1cnc(Nc2cn(-c3ccccc3)cn2)cn1
InChIKey: JZRFTZARBQKWRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human full length recombinant CHK1 using KKKVSRSGLYRSPSMPENLNRPR as substrate in presence of [gamma-33P]ATP incubated for 40 mins by radiometric assay
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 262.28, ALogP 2.28, HBA 6, HBD 1, PSA 79.42, QED 0.78
Compound (SMILES): CCc1c(N2CCN(C(=O)c3c(F)ccc4cc[nH]c34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: SZIFFQQUGAXHQM-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 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 727.12, ALogP 5.15, HBA 9, HBD 2, PSA 129.86, QED 0.22
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCC(C(=O)O)c1ccccc1
InChIKey: SNARIFXFOQNQMF-QSHVLJBJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor in male Sprague-Dawley rat liver membrane assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.5, ALogP 4.17, HBA 3, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): CCc1c(N2CC[C@H](C)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCCc1nccn1C.Cl
InChIKey: RCKVJRQDGIZVRE-MKSBGGEFSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 636.2, ALogP 3.32, HBA 9, HBD 2, PSA 139.7, QED 0.22
Compound (SMILES): C#Cc1cc(NC(=O)c2ccc(-n3cnc(F)c3)nn2)c(C(=O)[O-])cc1Br.[Li+]
InChIKey: TYNFRZNBBXJCES-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 430.19, ALogP 2.5, HBA 6, HBD 2, PSA 110, QED 0.62
Compound (SMILES): O=C1c2nc(Cc3cc(F)cc(F)c3)nn2CCCN1Cc1ccc(C(F)(F)F)cc1
InChIKey: BFMCSSCYUNEUEO-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 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 436.38, ALogP 4.21, HBA 4, HBD 0, PSA 51.02, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cc(CN2CCOCC2)ccc1-c1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCN(C3COC3)CC2)c1
InChIKey: UHIBAOVKDJZZDJ-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 728.96, ALogP 4.96, HBA 9, HBD 3, PSA 119.24, QED 0.17
Compound (SMILES): Brc1ccc2nccc(Nc3ccc4scnc4c3)c2c1
InChIKey: HKEOVRSOFLWJAF-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 356.25, ALogP 5.35, HBA 4, HBD 1, PSA 37.81, QED 0.53
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)CC2)c1
InChIKey: GKRJOUZFIXYDJW-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 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 670.25, ALogP 6.65, HBA 8, HBD 3, PSA 107.21, QED 0.11
Compound (SMILES): N#Cc1cnc(Nc2cn(C(F)F)cn2)cn1
InChIKey: CYEYUFGMOCWITI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human full length recombinant CHK1 using KKKVSRSGLYRSPSMPENLNRPR as substrate in presence of [gamma-33P]ATP incubated for 40 mins by radiometric assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 236.19, ALogP 1.68, HBA 6, HBD 1, PSA 79.42, QED 0.88
Compound (SMILES): O=C1c2cc(Cc3ccccc3)nn2CCN1Cc1ccccc1
InChIKey: RGSGDTKYCZJODK-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 317.39, ALogP 3.13, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): O=C(Nc1ccc(CN2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1)c1cc(N2CCC[C@@H]2c2cc(F)ccc2F)c[nH]c1=O
InChIKey: HAFYBFZEIUUYOW-GDLZYMKVSA-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 642.73, ALogP 2.94, HBA 7, HBD 2, PSA 118.29, QED 0.39
Compound (SMILES): O=C(CSc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(Cl)c(Cl)c1)NCc1ccc(Cl)c(Cl)c1
InChIKey: PLLJDENGQGTQRT-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 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 599.39, ALogP 7.92, HBA 4, HBD 3, PSA 73.99, QED 0.17
Compound (SMILES): O=C(N1CCC2(CC1)CC(CNCC(F)(F)F)CCO2)C1(c2ccccc2)CCCC1
InChIKey: RXCHABXOWCAGLQ-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 438.53, ALogP 4.44, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC(c5nc6c(C(N)=O)cccc6[nH]5)C4)cc3Cl)nc2n1C1CCCC1
InChIKey: RSOKLMIVWUBWOC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged PARP1(unknown origin) in presence of activated DNA incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 245.9 nM (pChEMBL 6.610000133514404)
Descriptors: MW 626.12, ALogP 4.86, HBA 8, HBD 3, PSA 155.13, QED 0.23
Compound (SMILES): CCN(CC)CCNc1c/c(=N\c2ccc(F)c(Cl)c2)n(C)c(=O)n1C
InChIKey: VFGRMAHWZMPTQF-OQKWZONESA-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 381.88, ALogP 2.5, HBA 6, HBD 1, PSA 54.56, QED 0.8
Compound (SMILES): O=C(Nc1ccc(CN2CCN(S(=O)(=O)C3CC3)CC2)cc1)c1cc(N2CCC[C@@H]2c2cc(F)ccc2F)c[nH]c1=O
InChIKey: JPOZORLFLYMUJR-MUUNZHRXSA-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 597.69, ALogP 3.86, HBA 6, HBD 2, PSA 105.82, QED 0.41
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCn1ccnc1
InChIKey: IRPTYJYSFXOHSL-HKUYNNGSSA-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 610.11, ALogP 1.58, HBA 10, HBD 3, PSA 159.93, QED 0.26
Compound (SMILES): O=C(O)c1cc(C#Cc2ccc(Cl)cc2)ccc1O
InChIKey: SVHJDDJNEKFSAC-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 272.69, ALogP 3.14, HBA 2, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3O[C@H](O[C@@H]4[C@@H](OCc5ccc6ccccc6c5)[C@H](O[C@H]5O[C@H](CNS(=O)(=O)[O-])[C@@H](OCc6ccc7ccccc7c6)C[C@H]5NS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])C[C@H]4NS(=O)(=O)[O-])[C@H](OCc4ccc5ccccc5c4)[C@@H](NS(=O)(=O)[O-])[C@@H]3OCc3ccc4ccccc4c3)CC2)cc1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ZEJQDULPYUCHPF-QHIPSXCPSA-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1664.88
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC(=O)C1CN(C(=O)Cc2ccc(C)cc2F)CCC1NC(=O)CCn1c(=O)[nH]c2ccccc21
InChIKey: NOWPDCNKNCJAIP-CICLSPSMSA-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 = 0.228 nM (pChEMBL 9.640000343322754)
Descriptors: MW 648.78, ALogP 2.94, HBA 6, HBD 4, PSA 145.4, QED 0.25
Compound (SMILES): CN1CCN(Cc2ccc(-c3n[nH]c4cc(-c5ccnc(N)c5)ccc34)cc2)CC1
InChIKey: DTYUDCCNHMECBW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged human recombinant FLT3 catalytic domain (564 to 958 residues) expressed in insect cells using ATP as substrate incubated for 60 mins by LanthaScreen analysis
Measurement: IC50 = 5.07 nM (pChEMBL 8.289999961853027)
Descriptors: MW 398.51, ALogP 3.62, HBA 5, HBD 2, PSA 74.07, QED 0.55
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@+](C)[O-]
InChIKey: AVXCHMJUYQMHMZ-OGKKNOSXSA-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 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 606.14, ALogP 1.06, HBA 9, HBD 3, PSA 165.17, QED 0.24
Compound (SMILES): C[C@H](Nc1ncnc2[nH]ccc12)c1ccc(F)cc1
InChIKey: WETDJGHZVYHNML-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 256.28, ALogP 3.27, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1cc2ccccc2s1)C(C)C
InChIKey: JKYNIIZTJCLUTA-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 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 476.55, ALogP 6.51, HBA 5, HBD 1, PSA 53.43, QED 0.33
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Oc3ncc(-c4ccccn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: BYZIQKYDIJIJPX-OJBMAJLDSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 546.63, ALogP 4.73, HBA 8, HBD 3, PSA 122.15, QED 0.28
Compound (SMILES): CS(=O)(=O)NCC1CCOC2(CCN(C(=O)C3(c4ccccc4)CCCCC3)CC2)C1
InChIKey: PGQYAUBZCOKDQY-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 448.63, ALogP 3.23, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CN1CC[C@H](Oc2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIKey: WODJOAJFZPWWON-KRWDZBQOSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 361.41, ALogP 2.36, HBA 8, HBD 1, PSA 91.89, QED 0.75
Compound (SMILES): COc1ccccc1-c1cc(C(=O)Nc2ccccc2C(=O)O)nn1Cc1ccccn1
InChIKey: LBLKCHMTSUXERL-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 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 428.45, ALogP 3.95, HBA 6, HBD 2, PSA 106.34, QED 0.46
Compound (SMILES): COc1cccc(C(=O)NCC2CCOC3(CCN(C(=O)C4(c5ccccc5)CCCC4)CC3)C2)c1
InChIKey: GTOGEHLWQAJEHW-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 490.64, ALogP 4.72, HBA 4, HBD 1, PSA 67.87, QED 0.64
Compound (SMILES): O=C(N/N=C/c1cc(F)c(F)cc1O)c1ccc(CSc2cccc3cccnc23)cc1
InChIKey: NPYVXNMAPUGCAQ-XODNFHPESA-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 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 449.48, ALogP 5.27, HBA 5, HBD 2, PSA 74.58, QED 0.24
Compound (SMILES): Cc1c([C@@H](C)Nc2nc3c(c4cc(=O)n(C5CCOCC5)cc24)CN(C)CC3)cccc1C(F)(F)F
InChIKey: XAVKPTFDJLKRGR-QGZVFWFLSA-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 500.57, ALogP 5.24, HBA 6, HBD 1, PSA 59.39, QED 0.53
Compound (SMILES): CC/N=C1\SCC(=O)N1c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: AXEKBZQTLMJSON-NXVVXOECSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B incubated for 15 mins by fluorometric assay
Measurement: IC50 = 16640 nM (pChEMBL 4.78000020980835)
Descriptors: MW 377.45, ALogP 1.73, HBA 7, HBD 1, PSA 104.62, QED 0.85
Compound (SMILES): COc1ccc(-c2ccccc2C(=O)O)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: NFHKWXXPRTUNFH-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 610.6, ALogP 6.95, HBA 4, HBD 3, PSA 104.73, QED 0.2
Compound (SMILES): CO[C@H]1C[C@](c2cccc(-n3cc(C(F)(F)F)c4cc(CN5CC6CCC(C6)C5)[nH]c4c3=O)c2)(c2nncn2C)C1
InChIKey: KBWWTQKUKIAMFV-DLMFKSBTSA-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 = 5.43 nM (pChEMBL 8.270000457763672)
Descriptors: MW 566.63, ALogP 4.79, HBA 7, HBD 1, PSA 80.97, QED 0.36
Compound (SMILES): O=C(Nc1cc(F)c(F)cc1C(=O)[O-])c1ccc(-n2cnc(F)c2)nn1.[Li+]
InChIKey: GSPMALMEBHVXMO-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 = 13820 nM (pChEMBL 4.860000133514404)
Descriptors: MW 363.26, ALogP 2.03, HBA 6, HBD 2, PSA 110, QED 0.73
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5ccccc5)c4)ccc23)cn1
InChIKey: VGAICHMFMQTLTD-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 476.58, ALogP 6.94, HBA 5, HBD 2, PSA 68.18, QED 0.27
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@H]1CN(C(=O)Cc2ccc(C)cc2F)CC[C@H]1NC(=O)CCn1c(=O)[nH]c2ccccc21
InChIKey: NOWPDCNKNCJAIP-BOSLPAGOSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Binding affinity to biotin-Tris NTA-neutravidin surface-immobilized C-terminal His-tagged human WRN (506 to 1068 residues) extracted from baculovirus infected Sf9 cells assessed as dissociation constant by SPR analysis
Measurement: Kd > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 648.78, ALogP 2.94, HBA 6, HBD 4, PSA 145.4, QED 0.25
Compound (SMILES): CO[C@H]1C[C@](c2cccc(-n3cc(C(F)(F)F)c4cc(CN5CCCC6(CC6)C5)[nH]c4c3=O)c2)(c2nncn2C)C1
InChIKey: AFUJFGBZRZTKRL-FXBOJIBUSA-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 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 566.63, ALogP 4.94, HBA 7, HBD 1, PSA 80.97, QED 0.36
Compound (SMILES): COc1cc(N2CCN(CCO)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(=O)NCCO)n1
InChIKey: WWTBDQXEZPWLAG-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 = 35.22 nM (pChEMBL 7.449999809265137)
Descriptors: MW 542.04, ALogP 2.46, HBA 10, HBD 5, PSA 135.11, QED 0.25
Compound (SMILES): O=C(Nc1ccc(F)cc1)[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CNS(=O)(=O)[O-])[C@@H](O)C[C@H]3NS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])C[C@H]2NS(=O)(=O)[O-])[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: HNHSXOFYMQDOOE-TZXOSERQSA-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 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 974.93, ALogP -7.34, HBA 19, HBD 15, PSA 478.94, QED 0.06
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)N1CCc2ccccc21.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: MMSSGNBHTCAVPV-DCNPIZBUSA-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1543.72
Compound (SMILES): c1cc(-c2ccc3nccc(Nc4ccc5scnc5c4)c3c2)ccn1
InChIKey: DDRVRFLMLJHXSY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 354.44, ALogP 5.65, HBA 5, HBD 1, PSA 50.7, QED 0.45
Compound (SMILES): O=C(CCCCCOc1cc2ncnc(Nc3cccc(Cl)c3)c2c2c1OCCO2)NO
InChIKey: YQQXRICUYUENNK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin)
Measurement: IC50 = 4.81 nM (pChEMBL 8.319999694824219)
Descriptors: MW 458.9, ALogP 4.24, HBA 8, HBD 3, PSA 114.83, QED 0.25
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1C[C@H](F)C[C@H]1C(=S)N(C)C.O=C(O)C(F)(F)F
InChIKey: KQCAPSHGTAGMTN-WKDBURHASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at oxytocin receptor (unknown origin) expressed in CHO cells by IP1 accumulation assay
Measurement: EC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 549.68, ALogP 4.14, HBA 6, HBD 2, PSA 85.74, QED 0.48
Compound (SMILES): O=C(CSc1nc(=O)c(S(=O)(=O)c2ccccn2)c[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: MUMZFRCAVRMOKX-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 470.45, ALogP 2.75, HBA 7, HBD 2, PSA 121.88, QED 0.42
Compound (SMILES): CCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3cnc(OC(C)C)c(F)c3)n2)CC1
InChIKey: WAMYQMUIZLGCAI-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 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 441.5, ALogP 2.83, HBA 7, HBD 1, PSA 97.31, QED 0.71
Compound (SMILES): CN1C(=O)CCC(N2Cc3c(NC(=O)CCCCCC(=O)N4CCC(C(=O)Nc5ncc(-c6ccccc6)s5)CC4)cccc3C2=O)C1=O
InChIKey: XJECTRJBQPTETE-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 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 684.82, ALogP 4.68, HBA 8, HBD 2, PSA 149.09, QED 0.22
Compound (SMILES): C=CS(=O)(=O)N1OCC[C@H]1c1ccccc1
InChIKey: SQFKZORHGHXFKF-NSHDSACASA-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 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 239.3, ALogP 1.84, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): CC1=CC(=O)N(Nc2nc(C3CCCC3)nn3cccc23)C1=O
InChIKey: MLFZMAMNMJGSIL-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 311.35, ALogP 2.03, HBA 6, HBD 1, PSA 79.6, QED 0.88
Compound (SMILES): O=C1CCC(N2C(=O)c3cc(F)c(N4CCN(C(=O)CCCN5CCC(C(=O)Nc6ncc(-c7ccccc7)s6)CC5)CC4)cc3C2=O)C(=O)N1
InChIKey: LROPARRITSNZIN-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 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 715.81, ALogP 3.13, HBA 10, HBD 2, PSA 152.33, QED 0.32
Compound (SMILES): CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4c(O)cccc4F)c(Cl)c3)CC2)nn1
InChIKey: WVTHDFBQQRFIDD-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 669.15, ALogP 5.62, HBA 8, HBD 3, PSA 133.21, QED 0.16
Compound (SMILES): COc1cc2sc(C(=O)NCC(F)(F)C(=O)NO)c(F)c2cc1OC
InChIKey: UMKOZLRLESYCEP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type His-tagged STING (unknown origin) measured after 3 hrs incubation by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.33, ALogP 1.93, HBA 6, HBD 3, PSA 96.89, QED 0.53
Compound (SMILES): COc1nc(OCc2cccc(-c3cccc(OCCCN4CCC(O)C4)c3)c2C)ccc1CO
InChIKey: VRRVQFDJVHUYIH-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 478.59, ALogP 3.97, HBA 7, HBD 2, PSA 84.28, QED 0.4
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)nc2n1C1CCCC1
InChIKey: PLEHWBPNKMRIKT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged PARP1(unknown origin) in presence of activated DNA incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 467.3 nM (pChEMBL 6.329999923706055)
Descriptors: MW 508.59, ALogP 4.63, HBA 7, HBD 3, PSA 134.82, QED 0.31
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2NC2CCCCC2)c1O
InChIKey: IWYVBUSXEHAQII-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 = 11370 nM (pChEMBL 4.940000057220459)
Descriptors: MW 467.94, ALogP 3.11, HBA 10, HBD 3, PSA 146.37, QED 0.46
Compound (SMILES): Cc1ccccc1CNC(=O)Nc1ccc(-c2ccc(=O)[nH]n2)cc1
InChIKey: BNJPJXKGCTUMIT-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 334.38, ALogP 3.07, HBA 3, HBD 3, PSA 86.88, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(nc(Br)n2CCCC(=O)NNC(=O)c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)n(C)c1=O
InChIKey: IWGLMJLHALCTKR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 716.5, ALogP 2.54, HBA 13, HBD 2, PSA 168.67, QED 0.15
Compound (SMILES): COc1cc(F)c(F)cc1C(=O)N[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIKey: FUXAIEZWHQVWHI-PUHBLERYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 486.41, ALogP 4.91, HBA 3, HBD 2, PSA 67.43, QED 0.59
Compound (SMILES): O=C(NCC1CCOC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C1)c1ccncc1
InChIKey: KSCAQWIBVWLIIP-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 461.61, ALogP 4.11, HBA 4, HBD 1, PSA 71.53, QED 0.73
Compound (SMILES): Cc1ccc(-c2ccnc(NC(=O)Nc3cccc(C(=O)N4CCOCC4)c3)c2)cc1
InChIKey: TYYXMIZDFFVCNK-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 416.48, ALogP 4.17, HBA 4, HBD 2, PSA 83.56, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3C(C(N)=O)C2c2cc3cc(-c4ccc(C(=O)Nc5ccc(O)c(NC(=O)C(F)(F)F)c5)cc4)ccc3o2)cc1Cl
InChIKey: PBXUWLSZXCNVAA-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 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 795.21, ALogP 9.48, HBA 6, HBD 4, PSA 154.97, QED 0.09
Compound (SMILES): CO[C@H]1C[C@@](c2cccc(-n3cc(C(F)(F)F)c4cc(CN5CCC[C@H]6C[C@H]65)[nH]c4c3=O)c2)(c2nncn2C)C1
InChIKey: BTNJTWHDRYAHJG-CZBKZFGYSA-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 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 552.6, ALogP 4.55, HBA 7, HBD 1, PSA 80.97, QED 0.38
Compound (SMILES): CCc1c(N2CCN(C(=O)c3nc4nc(Cl)ccc4[nH]3)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: KRVLGSABMNKJRD-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 745.55, ALogP 4.46, HBA 11, HBD 2, PSA 155.64, QED 0.23
Compound (SMILES): O=S(=O)(NC[C@@H]1CCCN1)c1ccc(O)cc1
InChIKey: GXUZSCZIAILXSI-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 256.33, ALogP 0.42, HBA 4, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): COc1cccc(C2(C(=O)N3CCC4(CC3)CC(CNS(=O)(=O)N(C)C)CCO4)CCCC2)c1
InChIKey: QLVMHHVHINRZQN-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 493.67, ALogP 2.69, HBA 5, HBD 1, PSA 88.18, QED 0.63
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)nn2)nc2[nH]ccc12)C1CC1
InChIKey: VPGNTCLDMYGXFK-QMMMGPOBSA-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 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 298.35, ALogP 2.04, HBA 7, HBD 3, PSA 96.34, QED 0.67
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC(C(=O)O)c1ccccc1
InChIKey: FRBIDALTVOACRU-HIDJXTCDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor in male Sprague-Dawley rat liver membrane assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 365.47, ALogP 3.78, HBA 3, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(NCC4CCNCC4)n3)cc2)c1
InChIKey: SKWOKEMWBDWJGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 544.66, ALogP 4.38, HBA 8, HBD 4, PSA 116.75, QED 0.24
Compound (SMILES): COc1nc(N2CC(c3nc4cc(C)ccc4n3-c3ccccc3)C2)nc2ccccc12
InChIKey: LBFMSHANBZPVGD-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 = 98.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 421.5, ALogP 4.89, HBA 6, HBD 0, PSA 56.07, QED 0.41
Compound (SMILES): CC(C)CNc1c/c(=N\c2ccc(F)c(Cl)c2)n(C)c(=O)n1C
InChIKey: FBFLVWZHUUNHFI-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 2.82, HBA 5, HBD 1, PSA 51.32, QED 0.93
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)Cc2ccc(C)cc2F)CC[C@H]1NC(=O)CCn1c(=O)[nH]c2ccccc21
InChIKey: NOWPDCNKNCJAIP-ONDZYYNLSA-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 648.78, ALogP 2.94, HBA 6, HBD 4, PSA 145.4, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)C23CC4(N)CC(C(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc6c[nH]c7ccccc67)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N5)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)(C2)CC(C(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)(C4)C3)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC1=O
InChIKey: BBVFRIULENNAFW-CJHRVERWSA-N
Target: Tumor necrosis factor receptor superfamily member 10B (SINGLE PROTEIN), Homo sapiens
UniProt: O14763
Assay: Binding affinity to human recombinant DR5 assessed as dissociation constant by SPR analysis
Measurement: Kd = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 6611.84
Compound (SMILES): COCCNc1c/c(=N\c2ccc(F)c(Cl)c2)n(C)c(=O)n1C
InChIKey: OSKUMVVXPKLOBE-XMHGGMMESA-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 340.79, ALogP 1.81, HBA 6, HBD 1, PSA 60.55, QED 0.84
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5ncncn5)c4)ccc23)cn1
InChIKey: NSQIEHJYAIPFAL-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 479.54, ALogP 5.13, HBA 8, HBD 2, PSA 106.85, QED 0.33
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(-n3cc(C(F)(F)F)c4cc(CN5CC6CCC(C6)C5)[nH]c4c3=O)c2)C[C@H](C)C1
InChIKey: NIQFFRILNWDXKF-WKJRTFRSSA-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 = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 550.63, ALogP 5.41, HBA 6, HBD 1, PSA 71.74, QED 0.36
Compound (SMILES): O=C(N1CCC2(CC1)CC(CNS(=O)(=O)CCCCl)CCO2)C1(c2ccccc2)CCCC1
InChIKey: IIWKZWFPYZEBOV-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 497.1, ALogP 3.83, HBA 4, HBD 1, PSA 75.71, QED 0.55
Compound (SMILES): C[C@@H](Nc1ncnc2[nH]ccc12)C1CC1
InChIKey: XQRISGIOBNQKET-SSDOTTSWSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 202.26, ALogP 2.17, HBA 3, HBD 2, PSA 53.6, QED 0.8
Compound (SMILES): Cc1cccc(Nc2nc3nonc3nc2Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2O)c1
InChIKey: YNIDUIUPYJITOM-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 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 475.92, ALogP 3.42, HBA 10, HBD 3, PSA 146.37, QED 0.35
Compound (SMILES): Cn1cc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)nn1
InChIKey: ZQSBNCTWGKRISE-AWEZNQCLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 346.4, ALogP 2.93, HBA 7, HBD 3, PSA 96.34, QED 0.53
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OC1CCN(C)CC1.Cl
InChIKey: KGIONGLLOHXALJ-FERBBOLQSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 583.13, ALogP 2.55, HBA 8, HBD 2, PSA 125.12, QED 0.44
Compound (SMILES): O=c1[nH]c2cc(S(=O)(=O)NC[C@@H]3CCCN3)ccc2o1
InChIKey: KSCUJDOWYYYCFS-QMMMGPOBSA-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 = 157.9 nM (pChEMBL 6.800000190734863)
Descriptors: MW 297.34, ALogP 0.15, HBA 5, HBD 3, PSA 104.2, QED 0.75
Compound (SMILES): O=C(Cc1ccccc1C(F)(F)F)Nc1ccc(-c2ccc(=O)[nH]n2)cc1
InChIKey: UWLJVHDPWFWQGY-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 373.33, ALogP 3.64, HBA 3, HBD 2, PSA 74.85, QED 0.73
Compound (SMILES): Cl.c1ccc(CN2CC[Si]3(CCCc4ccccc43)CC2)cc1
InChIKey: VUNKFBCFXSDBNU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding affinity to guinea pig sigma 1 receptor assessed as inhibition constant
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 307.51
Compound (SMILES): c1cncc(-c2c[nH]c3cc4cnccc4cc23)c1
InChIKey: QAJSUHOWOCGINB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human haspin kinase domain (470 to 798 residues) extracted from bacteria using histone H3 (1 to 21) peptide as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 245.28, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55