lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3cc(-c4ccncc4)ccc23)cc1)N1CCNCC1
InChIKey: CMUWSNMHTFUHIO-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 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 409.49, ALogP 3.84, HBA 4, HBD 2, PSA 73.91, QED 0.54
Compound (SMILES): N=C1SCC(=O)N1c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: VOZOQAJCAXSXDC-UHFFFAOYSA-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 = 8970 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.4, ALogP 1.29, HBA 7, HBD 2, PSA 116.11, QED 0.86
Compound (SMILES): C[C@@H](Nc1nc2c(c3cc(=O)n(C4CC4)cc13)CC(N1CC[C@@H](F)C1)CC2)c1cccc(C(F)F)c1F
InChIKey: CQATVGOMGRRESM-JNIOUFIGSA-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 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 514.57, ALogP 5.88, HBA 5, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): CCCNNC(=O)c1ccc(NC(=O)c2cnc(-c3cc4ccc5cccc6ccc(c3)c4c56)s2)cc1
InChIKey: PTRCFTREZVFSJL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 504.62, ALogP 6.6, HBA 5, HBD 3, PSA 83.12, QED 0.13
Compound (SMILES): COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(C)(=O)=O)cc2)nc1-c1cnn(C)c1
InChIKey: MQJNMICXCNVNSF-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 471.57, ALogP 3.22, HBA 10, HBD 2, PSA 127.68, QED 0.39
Compound (SMILES): COCCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3ccc(=O)n(C(C)C)c3)n2)CC1
InChIKey: ORYQNNPDHUQJTJ-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 = 10 nM (pChEMBL 8)
Descriptors: MW 453.54, ALogP 1.88, HBA 8, HBD 1, PSA 106.42, QED 0.65
Compound (SMILES): Cc1cc(Cl)ccc1-c1ccc(NC(=O)C(Cc2ccc(C(=O)NCCS(=O)(=O)O)s2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)cc1
InChIKey: AJLKESJHYZANTD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at wild type human GCGR transfected in HEK293T cells assessed as intracellular cAMP accumulation incubated for 60 mins by FRET assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 743.23, ALogP 8.53, HBA 6, HBD 3, PSA 121.8, QED 0.11
Compound (SMILES): Cc1ccc(CC(=O)N2CC[C@H](NC(=O)CCn3c(=O)[nH]c4ccccc43)[C@H](C(=O)N[C@H](Cc3ccccc3)C(=O)O)C2)c(F)c1
InChIKey: LWAUOQWVKMUUBX-MAARLIENSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of full-length human WRN extracted from baculovirus infected Sf9 cells using TTTTTTTTTTTTTTTTTTTTTTCCAAGTAAAACGACGGCCAGTGC(BHQ) and (Cyanine5)GCACTGGCCGTCGTTTTACGGTCGTGACT as dsDNA substrate assessed as reduction in unwinding activity preincubated for 40 mins followed by substrate addition measured after 5 mins in presence of ATP by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 629.69, ALogP 2.56, HBA 6, HBD 4, PSA 153.6, QED 0.2
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccnc(Cl)c2)cs1
InChIKey: SMSLEWVLQLIJHS-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 4.28 nM (pChEMBL 8.369999885559082)
Descriptors: MW 384.68, ALogP 5.42, HBA 4, HBD 1, PSA 54.88, QED 0.61
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CSCCCCCCSC[C@@H](C(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: BHNNKGSWJATSFO-XMAGTULOSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Binding affinity to bovine serum albumin assessed as dissociation constant by ITC analysis
Measurement: Kd = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 1150.44
Compound (SMILES): Cc1ccccc1CNC(=O)CSc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: MVZMDOJGUGXDHA-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 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 544.53, ALogP 6.92, HBA 4, HBD 3, PSA 73.99, QED 0.2
Compound (SMILES): C[C@@H]1Sc2ccc(C(=O)NCc3cc4ccccc4o3)cc2-n2c(-c3ccc(F)cc3)nnc21
InChIKey: JPIVGCXTBICJPR-HNNXBMFYSA-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 470.53, ALogP 5.92, HBA 6, HBD 1, PSA 72.95, QED 0.35
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)nc2c(/N=N/c3ccc(O)cc3)c(N)nn2c1C
InChIKey: WZQRQFRPTKNESB-CYYJNZCTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by colorimetric assay
Measurement: IC50 = 60.16 nM (pChEMBL 7.21999979019165)
Descriptors: MW 446.47, ALogP 4.59, HBA 10, HBD 2, PSA 136.69, QED 0.33
Compound (SMILES): Cc1ccccc1Nc1nc2nonc2nc1Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1O
InChIKey: HIYIBTRXYWEWKN-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 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 475.92, ALogP 3.42, HBA 10, HBD 3, PSA 146.37, QED 0.35
Compound (SMILES): COc1cccc(C#Cc2ccc(O)c(C(=O)O)c2)c1
InChIKey: CIIARYWKRUNWPR-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 268.27, ALogP 2.5, HBA 3, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): Clc1ccc2c(Nc3cccc4c(NCCC56CC7CC(CC(C7)C5)C6)cccc34)ccnc2c1
InChIKey: PLVATFIWZYANRW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AchE by Ellman's reagent based spectrophotometric analysis
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 482.07, ALogP 8.8, HBA 3, HBD 2, PSA 36.95, QED 0.29
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCOCC2)c1)Nc1cc(-c2ccccc2F)ccn1
InChIKey: ICJAZTCSNHFOMJ-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 420.44, ALogP 4, HBA 4, HBD 2, PSA 83.56, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3cc(F)ccc3C(C(N)=O)C2C2=Cc3cc(-c4ccc(C(=O)Nc5ccc(O)c(NS(C)(=O)=O)c5)cc4)ccc3S2(=O)=O)cc1Cl
InChIKey: JYIYXARZSIMKEA-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 843.36, ALogP 7.2, HBA 8, HBD 4, PSA 193.04, QED 0.09
Compound (SMILES): CC1=CC(=O)N(N(C)c2nc(N(C)CC3CC3)nn3cccc23)C1=O
InChIKey: BWHNEJSGBCWFQI-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 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 340.39, ALogP 1.24, HBA 7, HBD 0, PSA 74.05, QED 0.76
Compound (SMILES): Cn1c(NC2CCCC2)c/c(=N\c2ccc(F)c(Cl)c2)n(C)c1=O
InChIKey: UNFSMKMPHAUWMD-LTGZKZEYSA-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 = 1621 nM (pChEMBL 5.789999961853027)
Descriptors: MW 350.83, ALogP 3.1, HBA 5, HBD 1, PSA 51.32, QED 0.92
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5nccc(N6CCOCC6)n5)c4)ccc23)cn1
InChIKey: MONMZLMBZVMGRZ-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 563.66, ALogP 5.57, HBA 9, HBD 2, PSA 106.43, QED 0.25
Compound (SMILES): COc1cc2nc(C)nc(NNCC(=O)Nc3ccc(Cl)cc3)c2cc1OC
InChIKey: OTSRQSOGRGDRHA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR (668 to 1210) extracted form Sf9 insect cells
Measurement: IC50 = 0.193 nM (pChEMBL 9.710000038146973)
Descriptors: MW 401.85, ALogP 3.16, HBA 7, HBD 3, PSA 97.4, QED 0.52
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc(-c5ccccc5-c5nncn5C)c4)c(=O)c3[nH]2)C1
InChIKey: FDIVNIPWRQVDPR-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 = 7.04 nM (pChEMBL 8.149999618530273)
Descriptors: MW 546.6, ALogP 6.03, HBA 6, HBD 1, PSA 71.74, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3cc(F)ccc3C(C(N)=O)C2c2cc3cc(-c4ccc(C(=O)Nc5ccc(O)c(NS(C)(=O)=O)c5)cc4)ccc3s2)cc1Cl
InChIKey: RJFXZMIHZBRJSI-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 811.36, ALogP 8.96, HBA 7, HBD 4, PSA 158.9, QED 0.09
Compound (SMILES): CCc1c(N2CCN(C(=O)c3cccc4c(CN5CCOCC5)c[nH]c34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: PHYWVTIGZRRYHT-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 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 808.26, ALogP 4.84, HBA 11, HBD 2, PSA 142.33, QED 0.21
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4cccnc4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: RSJLPIBDGILBRH-XBTDCMMSSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 545.65, ALogP 4.68, HBA 8, HBD 4, PSA 124.95, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3C(C(N)=O)C2c2cc3cc(-c4ccc(C(=O)Nc5ccc(F)c(NS(C)(=O)=O)c5)cc4)ccc3o2)cc1Cl
InChIKey: UNTDXXKDMRIJKQ-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 779.29, ALogP 8.78, HBA 6, HBD 3, PSA 151.81, QED 0.14
Compound (SMILES): COc1cc(F)ccc1/C=N/NC(=O)c1ccc(CSc2cccc3cccnc23)cc1
InChIKey: ZHLCMQRGYALSEO-RWPZCVJISA-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 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 445.52, ALogP 5.44, HBA 5, HBD 1, PSA 63.58, QED 0.23
Compound (SMILES): CCOC(=O)c1c(C2CN(c3cc(C(=O)N4CCN(C)CC4)c4ccccc4n3)C2)nc2ccccn12
InChIKey: URVJNKRSLINZRU-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 498.59, ALogP 3.05, HBA 8, HBD 0, PSA 83.28, QED 0.39
Compound (SMILES): COC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl
InChIKey: FMTNCZMGUGJHAM-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 = 84.65 nM (pChEMBL 7.070000171661377)
Descriptors: MW 482.97, ALogP 4.16, HBA 9, HBD 2, PSA 91.85, QED 0.48
Compound (SMILES): Cn1c(NCCc2ccccc2)c/c(=N\c2ccc(F)c(Cl)c2)n(C)c1=O
InChIKey: ZGZRIAOWROBFES-LYBHJNIJSA-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 386.86, ALogP 3.4, HBA 5, HBD 1, PSA 51.32, QED 0.73
Compound (SMILES): CCCCCCN(CC1CCOC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C1)S(C)(=O)=O
InChIKey: DWHIMZARYPOTAR-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 518.76, ALogP 5.13, HBA 4, HBD 0, PSA 66.92, QED 0.4
Compound (SMILES): CO[C@H]1CCN(c2nc(NN3C(=O)C=C(C)C3=O)ccc2C(F)(F)F)C1
InChIKey: LPPPXKARXIVPFQ-JTQLQIEISA-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 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 370.33, ALogP 1.97, HBA 6, HBD 1, PSA 74.77, QED 0.82
Compound (SMILES): Cc1c([C@@H](C)Nc2nc3c(c4cc(=O)n(C5CCOCC5)cc24)CC(C)(N)CC3)cccc1C(F)(F)F
InChIKey: GTGNERRKUUTIBQ-MOJDWNGGSA-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 514.59, ALogP 5.45, HBA 6, HBD 2, PSA 82.17, QED 0.48
Compound (SMILES): CC(C)(O)c1ccc(C(F)(F)F)c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc12
InChIKey: MPZRNRIREATEIS-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 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 431.41, ALogP 5.03, HBA 6, HBD 2, PSA 84.34, QED 0.57
Compound (SMILES): CCN1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)CC1
InChIKey: GJMAGEGAPFZKOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 374.45, ALogP 2.42, HBA 8, HBD 1, PSA 85.9, QED 0.73
Compound (SMILES): O=C(NNc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(Cl)cc1
InChIKey: SYJPXDIMSRYXKA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 PLpro using TLKGGI-AMC as substrate assessed as assessed as inhibition constant ny measuring fluorescence signal measured after 15 mins
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.26, ALogP 4.87, HBA 4, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): Nc1cc(-c2ccc3c(/C=C/c4cccnc4)n[nH]c3c2)ccn1
InChIKey: SHYBETLTALCQOB-ZZXKWVIFSA-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 313.36, ALogP 3.77, HBA 4, HBD 2, PSA 80.48, QED 0.6
Compound (SMILES): O=C(Cc1ccccc1)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: BZDNFZGWLMEFQL-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 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 385.47, ALogP 3.9, HBA 3, HBD 2, PSA 77.67, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3cc(F)ccc3C(C(N)=O)C2c2ccc3sc(-c4ccc(C(=O)Nc5ccc(O)c(NS(=O)(=O)C6CC6)c5)cc4)cc3c2)cc1Cl
InChIKey: QUTGDKLDOSCPKQ-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 837.4, ALogP 9.49, HBA 7, HBD 4, PSA 158.9, QED 0.08
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccc4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: FTHDCLJRMATHBX-UAHYGDRYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 544.66, ALogP 5.29, HBA 7, HBD 4, PSA 112.06, QED 0.23
Compound (SMILES): O=C([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)N1CCCCC1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ULUSFAOCFHYUCO-RAWFRJNWSA-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 = 12610 nM (pChEMBL 4.900000095367432)
Descriptors: MW 948.96, ALogP -8.11, HBA 19, HBD 14, PSA 470.15, QED 0.06
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1
InChIKey: UOKZZXSYTPYDQD-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 478.52, ALogP 4.79, HBA 5, HBD 2, PSA 92.79, QED 0.53
Compound (SMILES): CC1Sc2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2-n2c(C3CCCCC3)nnc21
InChIKey: BSYKTGPIEIKUBC-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 = 4443 nM (pChEMBL 5.349999904632568)
Descriptors: MW 472.54, ALogP 5.83, HBA 5, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): COc1cc2nc(C)nc(N/N=C/c3cc(CN4CCN(C)CC4)c(O)c(OC)c3)c2cc1OC
InChIKey: XGODHKAQKVGYSQ-VULFUBBASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR (668 to 1210) extracted form Sf9 insect cells
Measurement: IC50 = 0.143 nM (pChEMBL 9.850000381469727)
Descriptors: MW 480.57, ALogP 2.86, HBA 10, HBD 2, PSA 104.57, QED 0.37
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc(C5(c6nncn6C)CC(F)(F)C5)c4)c(=O)c3[nH]2)C1
InChIKey: GSMHOUDMHUBUER-KRWDZBQOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 560.57, ALogP 5.41, HBA 6, HBD 1, PSA 71.74, QED 0.33
Compound (SMILES): Oc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: FUTHYBOCGFDGCS-GIJQJNRQSA-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 329.81, ALogP 4.62, HBA 5, HBD 2, PSA 57.51, QED 0.54
Compound (SMILES): Cc1ccc(-c2nnc3n2-c2cc(C(=O)NCc4c(F)cc(F)cc4F)ccc2SC3C)cc1
InChIKey: BQYFUDGYRGYIHM-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 = 3807 nM (pChEMBL 5.420000076293945)
Descriptors: MW 480.52, ALogP 5.76, HBA 5, HBD 1, PSA 59.81, QED 0.4
Compound (SMILES): O=C1CCC(N2C(=O)c3cc(F)c(N4CCN(C(=O)CCCCC(=O)N5CCC(C(=O)Nc6ncc(-c7ccccc7)s6)CC5)CC4)cc3C2=O)C(=O)N1
InChIKey: KAXHPPZCAHYXMB-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 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 757.85, ALogP 3.44, HBA 10, HBD 2, PSA 169.4, QED 0.23
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccccc2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: XPQXIKWCEYFNOO-YBFXNURJSA-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 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 384.42, ALogP 0.99, HBA 7, HBD 2, PSA 132.33, QED 0.5
Compound (SMILES): CN1CCC(n2cc(-c3cc(C(C)(C)O)c4nc(Nc5ccc6c(c5)C(C)(C)OC6=O)ncc4c3)cn2)CC1
InChIKey: SPKHFGIWCKNVJQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using MiBP as substrate incubated for 40 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 526.64, ALogP 5.14, HBA 9, HBD 2, PSA 105.4, QED 0.34
Compound (SMILES): COc1ccc(F)c(/C=C/C=C/CCOc2cccc(C(CC(=O)O)C3CC3)c2)c1
InChIKey: AIISCGRDSDCZJK-AOGGBPEJSA-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 0.37
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CCn2nncc2C[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1
InChIKey: KBRRTSWHKHVWAM-STVUSZNJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 125I-CXCL12 from CXCR4 in human CCRF-CEM cells by competitive binding assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1013.13
Compound (SMILES): O=S(=O)(NC[C@@H]1CCCN1)c1c(Cl)cccc1Cl
InChIKey: JKTGHDJCPWCIGE-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.22, ALogP 2.02, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): CN(CC1CCOC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C1)S(=O)(=O)CCCCl
InChIKey: LEPXHVAJZMENJN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 511.13, ALogP 4.18, HBA 4, HBD 0, PSA 66.92, QED 0.49
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OC[C@H](O)C(F)(F)F
InChIKey: GFUHQKKMGYQEJZ-GUYCJALGSA-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 598.02, ALogP 2.38, HBA 8, HBD 3, PSA 142.11, QED 0.36
Compound (SMILES): CC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(N3CCCC3)n2)C1=O
InChIKey: XXWVDRADNAJHOM-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 340.31, ALogP 2.34, HBA 5, HBD 1, PSA 65.54, QED 0.86
Compound (SMILES): CC(C(=O)N1CCN(C)CC1)n1cc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)cn1
InChIKey: WQWLTAJLDIDJJN-UGNFMNBCSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 485.6, ALogP 3.33, HBA 8, HBD 3, PSA 107, QED 0.38
Compound (SMILES): CC1Sc2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2-n2c(-c3ccccc3)nnc21
InChIKey: YAEJCPWFRQTCMC-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 = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 466.49, ALogP 5.45, HBA 5, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5nccc(-c6cccc(C)c6)n5)c4)ccc23)cn1
InChIKey: ZFCHJEBRMZCUPT-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 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 568.68, ALogP 7.71, HBA 7, HBD 2, PSA 93.96, QED 0.2
Compound (SMILES): CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@@H](Nc2ccc(C#N)nc2)C1
InChIKey: VVNNHRRGQVSOBB-PLEWWHCXSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 408.48, ALogP 3.27, HBA 6, HBD 3, PSA 93.08, QED 0.7
Compound (SMILES): CNC(=O)[C@H]1CCC[C@@H](Nc2nnc(-c3ccc4c(c3O)CCO4)c3ccncc23)C1
InChIKey: OVMCJQLUCKMOLU-UONOGXRCSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as decrease in IL-1beta level incubated for 3 hrs followed by nigericin stimulation for 1 hr by AlphaLisa assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 419.49, ALogP 3.05, HBA 7, HBD 3, PSA 109.26, QED 0.6
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccc(Cl)c(Cl)c1)C(C)C
InChIKey: UJIOIRCDAZSIIE-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 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 489.35, ALogP 6.6, HBA 4, HBD 1, PSA 53.43, QED 0.41
Compound (SMILES): O=C(NCC1CCOC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C1)Nc1ccccc1
InChIKey: QCQSMVDZEYGWIJ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.63, ALogP 5.11, HBA 3, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): N#Cc1cnc(Nc2cn(-c3ccc(N4CCN(CCF)CC4)cc3)cn2)cn1
InChIKey: LTUPKPCNKYHOIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 392.44, ALogP 2.37, HBA 8, HBD 1, PSA 85.9, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)ccc2F)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1C2=C(C)C
InChIKey: SEUGOZHQLRMADQ-XFDCLTQUSA-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 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 628.59, ALogP 7.09, HBA 4, HBD 3, PSA 104.73, QED 0.19
Compound (SMILES): COc1cc(F)c(F)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\C(F)(F)F
InChIKey: JLRUTWMHUFJQEW-ALEYKTIRSA-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 566.42, ALogP 6.01, HBA 3, HBD 2, PSA 67.43, QED 0.34
Compound (SMILES): COc1cc2sc(C(=O)N[C@@H](C)CC(=O)O)c(F)c2cc1OC
InChIKey: VMBBMELQCKPBNM-ZETCQYMHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.36, ALogP 2.65, HBA 5, HBD 2, PSA 84.86, QED 0.84
Compound (SMILES): COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(C)(=O)=O)cc2F)nc1N1CCOCC1
InChIKey: ZFSAOCJWCXKLMH-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 494.57, ALogP 2.79, HBA 10, HBD 2, PSA 122.33, QED 0.47
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1ccc(NCc2nc3ccccc3[nH]2)cc1
InChIKey: PDIDVYHQZFGGQO-UHFFFAOYSA-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 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 380.43, ALogP 2.77, HBA 6, HBD 3, PSA 112.66, QED 0.47
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc(OCCCCCN2CCCC2)c1
InChIKey: GBDLMGJAKNULBN-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 = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 668.28, ALogP 8.07, HBA 7, HBD 2, PSA 86.98, QED 0.1
Compound (SMILES): COc1ccc(NC(=O)NCC2CCOC3(CCN(C(=O)C4(c5ccccc5)CCCC4)CC3)C2)cc1
InChIKey: JJZHJVXKOBDXPR-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of N-terminal 6-His/SUMO-tagged CHIKV 181/25 nsP2 extracted from Escherichia coli Rosetta 2 preincubated for 30 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 505.66, ALogP 5.12, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cc(CN2CCC(F)(F)CC2)ccc1-c1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: ZPKNKCQZOXLTLE-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 < 1 nM (pChEMBL 9)
Descriptors: MW 707.89, ALogP 6.67, HBA 7, HBD 3, PSA 106.77, QED 0.14
Compound (SMILES): COc1cc2sc(C(=O)NCCC(=O)O)c(Br)c2cc1OC
InChIKey: DZODDNNERCCTTH-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 = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 388.24, ALogP 2.89, HBA 5, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): CNC(=O)c1ccc2c3c1C(CC(F)F)CN3CCNC2
InChIKey: CEZGAQUSAMQGCJ-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 295.33, ALogP 1.71, HBA 3, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): O=C(Nc1cccc2ccccc12)[C@H]1O[C@H](O[C@@H]2[C@@H](OCc3ccc4ccccc4c3)[C@H](O[C@H]3O[C@H](CNS(=O)(=O)[O-])[C@@H](OCc4ccc5ccccc5c4)C[C@H]3NS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])C[C@H]2NS(=O)(=O)[O-])[C@H](OCc2ccc3ccccc3c2)[C@@H](NS(=O)(=O)[O-])[C@@H]1OCc1ccc2ccccc2c1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: MMSKAJWMGRDZQR-VTSFKBOXSA-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1567.74
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2nc3nonc3nc2N[C@H]2CCCc3ccccc32)c1O
InChIKey: YVGJZYYTJSWYMX-INIZCTEOSA-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 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 445.48, ALogP 3.65, HBA 9, HBD 3, PSA 129.3, QED 0.39
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCC(C(=O)O)c1ccccc1
InChIKey: OVNALGNCGKVPKO-RMIAVFTNSA-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 393.53, ALogP 4.57, HBA 3, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)CC1
InChIKey: GLIIUHIGCHIMQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 360.43, ALogP 2.03, HBA 8, HBD 1, PSA 85.9, QED 0.76
Compound (SMILES): COc1cc(/C=N/NC(=O)c2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C)cc(OC)c1OC
InChIKey: QUFQLBROJOMZQH-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 = 923.8 nM (pChEMBL 6.03000020980835)
Descriptors: MW 474.5, ALogP 1.01, HBA 10, HBD 2, PSA 160.02, QED 0.36
Compound (SMILES): CCc1c(N2CCN(C(=O)c3cc4nc(OC)ccc4[nH]3)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: NHOYGFVFWAMGQG-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 = 9196 nM (pChEMBL 5.039999961853027)
Descriptors: MW 740.14, ALogP 4.42, HBA 11, HBD 2, PSA 151.98, QED 0.24
Compound (SMILES): COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](NCCCCNCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RVANDQULNPITCN-MCVYBXALSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of C-terminal PTP1B (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 567.86, ALogP 6.13, HBA 6, HBD 3, PSA 83.48, QED 0.21
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2nc3nonc3nc2Nc2ccccc2)c1O
InChIKey: GAERPLWPURWDNA-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 = 25710 nM (pChEMBL 4.590000152587891)
Descriptors: MW 391.39, ALogP 2.91, HBA 9, HBD 3, PSA 129.3, QED 0.44
Compound (SMILES): O=C(CSc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(Cl)c(Cl)c1)NCc1ccccc1
InChIKey: ATZFPZMNZIYPBV-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 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 530.5, ALogP 6.61, HBA 4, HBD 3, PSA 73.99, QED 0.21
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)NCCN2CCC(Cn3cc(-c4c(C(=O)O)[nH]c5ccc(F)cc45)nn3)CC2)cc1
InChIKey: UESJFJQLLKZLHK-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 582.7, ALogP 4.15, HBA 7, HBD 3, PSA 133.21, QED 0.24
Compound (SMILES): COc1cc2nc(C)nc(NNC(=O)c3ccccc3Cl)c2cc1OC
InChIKey: IOUMQXFGLGXGQF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR (668 to 1210) extracted form Sf9 insect cells
Measurement: IC50 = 0.564 nM (pChEMBL 9.25)
Descriptors: MW 372.81, ALogP 3.37, HBA 6, HBD 2, PSA 85.37, QED 0.67
Compound (SMILES): Cc1ccc(Nc2nc3nonc3nc2Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2O)cc1Cl
InChIKey: FCEJLXQYGLXPJD-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 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 510.36, ALogP 4.07, HBA 10, HBD 3, PSA 146.37, QED 0.32
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1O)c1ccc(CSc2cccc3cccnc23)cc1
InChIKey: BWOJOQYCXCTARD-MZJWZYIUSA-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 431.49, ALogP 5.14, HBA 5, HBD 2, PSA 74.58, QED 0.25
Compound (SMILES): COc1cc(NC(=O)OCc2cccnc2)ccc1CNC(=O)c1cc(F)ccc1N1CCCC1
InChIKey: PZZDUWCMECEASY-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 478.52, ALogP 4.51, HBA 6, HBD 2, PSA 92.79, QED 0.5
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccccc2F)cs1
InChIKey: IWFMDWYRVYHMQG-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 367.23, ALogP 5.51, HBA 3, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): CC1=CC(=O)N(N(C)c2ccc(C(F)(F)F)c(N3CCCCC3)n2)C1=O
InChIKey: ZKAJBSNBUIYNFJ-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 368.36, ALogP 2.76, HBA 5, HBD 0, PSA 56.75, QED 0.77
Compound (SMILES): CN1CC[C@@H]2CN(c3ccc(-n4cnc(Nc5cnc(C#N)cn5)c4)cc3)C[C@@H]21
InChIKey: YAMSFIJNSGYSQC-BEFAXECRSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 386.46, ALogP 2.42, HBA 8, HBD 1, PSA 85.9, QED 0.74
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccc(CSc2cccc3cccnc23)cc1
InChIKey: GQKPUJNLJZGWRK-MZJWZYIUSA-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 476.95, ALogP 5.85, HBA 6, HBD 1, PSA 97.49, QED 0.16
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)Cc2ccc(C)cc2)CC[C@@H]1NC(=O)CCn1c(=O)[nH]c2ccccc21
InChIKey: GIQCJDQYZIYZDM-IUAQSZDVSA-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 630.79, ALogP 2.81, HBA 6, HBD 4, PSA 145.4, QED 0.26