lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1c(SCC(=O)NCc2ccccc2)[nH]c2ccccc12
InChIKey: GDJPWLINWDAQKS-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 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 505.67, ALogP 5.71, HBA 5, HBD 3, PSA 83.22, QED 0.23
Compound (SMILES): O=C1CCC(N2Cc3c(NC(=O)CCCCN4CCC(C(=O)Nc5ncc(-c6ccccc6)s5)CC4)cccc3C2=O)C(=O)N1
InChIKey: UFQSAYOPIIJOIA-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 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 628.76, ALogP 4.03, HBA 8, HBD 3, PSA 140.81, QED 0.23
Compound (SMILES): COc1cccc(Nc2ccnc(C#Cc3ccc(Nc4ncc(-c5ccccn5)c(N[C@H]5CC[C@H](O)CC5)n4)cc3)c2)c1
InChIKey: NOJAPPIECONRJW-BEESLVRJSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 583.7, ALogP 6.54, HBA 9, HBD 4, PSA 117.11, QED 0.15
Compound (SMILES): CC[C@@H](C)[C@H]([C@H](CC(=O)N1CCC[C@@H]1[C@@H](OC)[C@H](C)C(=O)N[C@@H](C)[C@H](O)c1ccccc1)OC)N(C)C(=O)[C@H](NC(=O)[C@@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCNC(=O)[C@H]2CC[C@H](CNC(=O)CC[C@@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)CC2)C(=O)NCCCCCCC(=O)N[C@@H](CCCCNC(=O)CCCCC[N+]2=C(/C=C/C=C/C=C3/N(C)c4ccc5ccccc5c4C3(C)C)C(C)(C)c3c2ccc2ccccc32)C(=O)O)C1=O)C(C)C
InChIKey: LDGPQOOLWLDHRP-BMWOAEFVSA-O
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant PSMA
Measurement: IC50 = 4.88 nM (pChEMBL 8.3100004196167)
Descriptors: MW 2795.44
Compound (SMILES): Cc1cc(Nc2nc(Oc3ccc(S(C)(=O)=O)cc3F)nc(-c3cnn(C)c3)c2C2CC2)n[nH]1
InChIKey: MJMRBZKPNDBOOG-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 483.53, ALogP 3.86, HBA 9, HBD 2, PSA 127.68, QED 0.41
Compound (SMILES): COc1cc2nc(C)nc(N/N=C/c3cc(CN4CCOCC4)c(O)c(OC)c3)c2cc1OC
InChIKey: LXFJECVGTWZFRX-DHRITJCHSA-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 = 0.399 nM (pChEMBL 9.399999618530273)
Descriptors: MW 467.53, ALogP 2.95, HBA 10, HBD 2, PSA 110.56, QED 0.38
Compound (SMILES): Cn1c(N2CCCCC2)c/c(=N\c2ccc(F)c(Cl)c2)n(C)c1=O
InChIKey: WKFJRYINKDOUGK-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 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 350.83, ALogP 2.74, HBA 5, HBD 0, PSA 42.53, QED 0.84
Compound (SMILES): O=C(NCc1cccc2ccccc12)NCC(O)(c1cccs1)c1cccs1
InChIKey: TWYNSOWSPSNZCG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of full length human Androgen receptor DNA binding domain dimerization
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 408.55, ALogP 4.7, HBA 4, HBD 3, PSA 61.36, QED 0.43
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(Cl)c(Nc5nccc(-c6ccc(OC7CC7)cc6)n5)c4)ccc23)cn1
InChIKey: RHMSMHOYKJRKBZ-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 631.14, ALogP 8.29, HBA 8, HBD 2, PSA 103.19, QED 0.16
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2/C=C/C(=O)NC2CC2)CCC3)n1
InChIKey: GGLOWUOZGSDDIS-ZRDIBKRKSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 (unknown origin) in presence of ATP
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 425.5, ALogP 3.2, HBA 7, HBD 1, PSA 90, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: GLQLKLKRRUZFQD-BIHRQFPBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 542.68, ALogP 1.26, HBA 6, HBD 6, PSA 183.64, QED 0.19
Compound (SMILES): O=C(N/N=C/c1ncccn1)c1ccc(CSc2cccc3cccnc23)cc1
InChIKey: QQSFNVOVPDLDBK-VULFUBBASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp13 by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.48, ALogP 4.08, HBA 6, HBD 1, PSA 80.13, QED 0.3
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: IWBRPNMQJMGKIS-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 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 452.54, ALogP 2.04, HBA 7, HBD 2, PSA 107.53, QED 0.56
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5nccc(-c6ccc(F)cc6)n5)c4)ccc23)cn1
InChIKey: VDHNKKHKVHTMNI-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 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 572.64, ALogP 7.54, HBA 7, HBD 2, PSA 93.96, QED 0.2
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1nccc(-n2cc(NC(=O)C=C(C)C)cn2)n1
InChIKey: AHHFCWONYXUYRV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin)
Measurement: IC50 = 53.37 nM (pChEMBL 7.269999980926514)
Descriptors: MW 559.72, ALogP 3.84, HBA 10, HBD 2, PSA 103.68, QED 0.4
Compound (SMILES): Nc1cc(-c2ccc3c(-c4ccc(N5CCOCC5)cc4)n[nH]c3c2)ccn1
InChIKey: DUHWGIAPDOXFNA-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 = 5.09 nM (pChEMBL 8.289999961853027)
Descriptors: MW 371.44, ALogP 3.71, HBA 5, HBD 2, PSA 80.06, QED 0.57
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(=O)NCCO)n1
InChIKey: RQJCWPDIFUDUKC-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 = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 540.07, ALogP 3.88, HBA 9, HBD 4, PSA 114.88, QED 0.3
Compound (SMILES): COc1ccc(-c2cnnn2CC[C@H](N)Cc2cc(C)c(F)cc2F)cc1
InChIKey: DWERUQOQGZBFMJ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of His6-tagged recombinant DPP4 (unknown origin) extracted from baculovirus infected high five cells using Ala-Pro-AMC as substrate
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 372.42, ALogP 3.5, HBA 5, HBD 1, PSA 65.96, QED 0.69
Compound (SMILES): O=C1c2cc(Cc3cccc(Cl)c3)nn2CCCN1Cc1ccc(C(F)(F)F)cc1
InChIKey: KZNXFHPEJCMTLL-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 433.86, ALogP 5.19, HBA 3, HBD 0, PSA 38.13, QED 0.57
Compound (SMILES): CSc1ccccc1-c1ccc(S(=O)(=O)NCCN2CCC(Cn3cc(-c4c(C(C)=O)[nH]c5ccc(F)cc45)nn3)CC2)cc1C
InChIKey: CAVBJDDRRHNZLF-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 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 660.84, ALogP 6.16, HBA 8, HBD 2, PSA 112.98, QED 0.13
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5nccc(-c6ccc(C)cc6)n5)c4)ccc23)cn1
InChIKey: XEQBQPDMRYEVJO-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 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 568.68, ALogP 7.71, HBA 7, HBD 2, PSA 93.96, QED 0.2
Compound (SMILES): Nc1cc(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)n[nH]c3c2)ccn1
InChIKey: LVGNJPSLEGVAAL-FPYGCLRLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged human recombinant FLT3 catalytic domain (564 to 958 residues) expressed in insect cells using ATP as substrate incubated for 60 mins by LanthaScreen analysis
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 424.51, ALogP 3.42, HBA 5, HBD 3, PSA 99.93, QED 0.47
Compound (SMILES): CC1Sc2ccc(C(=O)NCc3cc4cc(F)c(F)cc4o3)cc2-n2c(-c3ccc(F)cc3)nnc21
InChIKey: HAOOWLLGQKHFRW-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 506.51, ALogP 6.19, HBA 6, HBD 1, PSA 72.95, QED 0.31
Compound (SMILES): Nc1nccc(-c2ccc3c(/C=C/c4ccc(CN5CCOCC5)c(F)c4)n[nH]c3c2)n1
InChIKey: PEKYOFOPTNYSOP-QHHAFSJGSA-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 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 430.49, ALogP 3.74, HBA 6, HBD 2, PSA 92.95, QED 0.5
Compound (SMILES): CC1=CC(=O)N(N(C)c2nc(N3CC(F)(F)C3)nn3cccc23)C1=O
InChIKey: MSYUMCYKLNRQBL-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 348.31, ALogP 0.85, HBA 7, HBD 0, PSA 74.05, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(-c3ccco3)o2)c(OC)c1
InChIKey: KTWBHAGQEGGQSO-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human full length MIF extracted from Escherichia coli BL21 (DE3) by UV absorbance based analysis
Measurement: IC50 = 6870 nM (pChEMBL 5.159999847412109)
Descriptors: MW 315.29, ALogP 2.6, HBA 7, HBD 1, PSA 99.62, QED 0.77
Compound (SMILES): O=S(=O)(Cc1ccc(-c2cc[nH]c2)cc1)N1OCC[C@H]1c1ccccc1
InChIKey: GENBLUJJKYKWRF-FQEVSTJZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 243.9 nM (pChEMBL 6.610000133514404)
Descriptors: MW 368.46, ALogP 3.89, HBA 3, HBD 1, PSA 62.4, QED 0.74
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5nccc(-c6ccccc6)n5)c4)ccc23)cn1
InChIKey: TVCUMKHWXILEIM-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 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 554.65, ALogP 7.4, HBA 7, HBD 2, PSA 93.96, QED 0.2
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3cc(F)c(S(C)(=O)=O)cc3F)nc(-c3cnn(C)c3)c2C2CC2)n[nH]1
InChIKey: NIXKNECNTMLARG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Binding affinity to NanoLuc-fused PLK4 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 514.56, ALogP 3.98, HBA 9, HBD 2, PSA 121.69, QED 0.38
Compound (SMILES): N#Cc1ccc(CS(=O)(=O)c2cnc3ccccc3n2)cc1
InChIKey: PTWVGGBUJFFHMH-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Binding affinity to TLR2 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 309.35, ALogP 2.48, HBA 5, HBD 0, PSA 83.71, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SC(C(=O)Nc3ccc(C(F)(F)F)cc3)C(C)C)nc2=O)cc1Cl
InChIKey: LTTOLKPGEZQOTL-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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 560.02, ALogP 5.34, HBA 6, HBD 2, PSA 108.99, QED 0.3
Compound (SMILES): N#Cc1sc(Nc2ccccc2)nc1NC(=O)CNNCC(=O)c1ccc(Cl)cc1
InChIKey: LJQLONRYIOPUSO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 using poly-GluTyr (4:1) as substrate measured for 45 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 440.92, ALogP 3.33, HBA 8, HBD 4, PSA 118.94, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3C(C(N)=O)C2c2ccc(Oc3ccc(C(=O)Nc4ccc(O)cc4)cc3)cc2)cc1Cl
InChIKey: NHFYEAHTCQYVJC-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 660.17, ALogP 8.36, HBA 5, HBD 3, PSA 121.96, QED 0.15
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: HSTHTMGXAFIFIQ-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 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 389.43, ALogP 4.11, HBA 3, HBD 2, PSA 77.67, QED 0.55
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccc3ccccc3c2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: NVJGMIGOMJDLDE-YDZHTSKRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 434.48, ALogP 2.14, HBA 7, HBD 2, PSA 132.33, QED 0.37
Compound (SMILES): O=C(N1CCC2(CC1)CC(CN1CCCCS1(=O)=O)CCO2)C1(c2cc(F)cc(F)c2)CCCC1
InChIKey: GHBUEXDUUSYHHW-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 510.65, ALogP 3.99, HBA 4, HBD 0, PSA 66.92, QED 0.61
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)[C@H]1O[C@H](O[C@@H]2[C@@H](OCc3ccc4ccccc4c3)[C@H](O[C@H]3O[C@H](CNS(=O)(=O)[O-])[C@@H](OCc4ccc5ccccc5c4)C[C@H]3NS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])C[C@H]2NS(=O)(=O)[O-])[C@H](OCc2ccc3ccccc3c2)[C@@H](NS(=O)(=O)[O-])[C@@H]1OCc1ccc2ccccc2c1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: BTTOMYIUYUCGOO-XWUDIRPHSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 1599.82
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]c2ccc(C)cc21
InChIKey: GFPAYXMBHRBQJF-JNQIMCCTSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of full-length human WRN extracted from baculovirus infected Sf9 cells using TTTTTTTTTTTTTTTTTTTTTTCCAAGTAAAACGACGGCCAGTGC(BHQ) and (Cyanine5)GCACTGGCCGTCGTTTTACGGTCGTGACT as dsDNA substrate assessed as reduction in unwinding activity preincubated for 40 mins followed by substrate addition measured after 5 mins in presence of ATP by FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 662.81, ALogP 3.25, HBA 6, HBD 4, PSA 145.4, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cc(CN2CCOCC2)ccc1-c1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCC(F)(F)CC2)c1
InChIKey: INSZXCQCNDIMDG-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 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 707.89, ALogP 6.67, HBA 7, HBD 3, PSA 106.77, QED 0.14
Compound (SMILES): N#Cc1ccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIKey: HNYICNIBLQSRMX-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 = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 374.25, ALogP 5.24, HBA 4, HBD 1, PSA 65.78, QED 0.68
Compound (SMILES): Cc1sc(C(=O)Nc2ccc(OC(F)F)cc2)nc1-c1cccc(F)c1
InChIKey: NNKQHNLOZHRYPR-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 = 3.04 nM (pChEMBL 8.520000457763672)
Descriptors: MW 378.38, ALogP 5.11, HBA 4, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): Cc1nc([C@@H]2CCON2C(=O)C2CCN(c3ncnc(-n4ccnc4)n3)CC2)cs1
InChIKey: MDLFXRKDNOBDNF-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (1 to 375 residues) preincubated for 30 mins followed by ATP addition measured after 240 mins by ADP Glo assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 426.51, ALogP 1.94, HBA 10, HBD 0, PSA 102.16, QED 0.62
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc([C@H](c5nncn5C)C5CCC5)c4)c(=O)c3[nH]2)C1
InChIKey: IWUQYXBCUOGVLS-AVRWGWEMSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 538.62, ALogP 5.63, HBA 6, HBD 1, PSA 71.74, QED 0.35
Compound (SMILES): O=C(Nc1ccc(-n2ccnc2)cc1)c1nc(-c2ccccc2)cs1
InChIKey: DWFAOLGYMURCEC-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 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 346.42, ALogP 4.25, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): C=Cc1cc2c(F)c(C(=O)NCCC(=O)O)sc2cc1OC
InChIKey: SCIVEMNEUDCGIZ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.35, ALogP 2.9, HBA 4, HBD 2, PSA 75.63, QED 0.86
Compound (SMILES): COc1cc2c(cc1Nc1ncc3cccc(C(C)(C)O)c3n1)CN(C)CC2
InChIKey: SKPRHPFXSKETGG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using MiBP as substrate incubated for 40 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 378.48, ALogP 3.6, HBA 6, HBD 2, PSA 70.51, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN2)cc1
InChIKey: FVQOPNPBJBMFPC-NSHDSACASA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with GalphaS-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as GalphaS-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.35, ALogP 1.03, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): O=S(=O)(Nc1ccccc1F)c1c[nH]c2ncccc12
InChIKey: ZTLKKSIXPXHPET-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) preincubated with compound for 30 mins followed by substrate and ATP addition and measured after 120 mins by ADP-Glo kinase assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 291.31, ALogP 2.5, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)N(C)C)n2)ccc1N1CCN(C)CC1
InChIKey: WHGUHHGFKPPVKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human NEK2 by Kinase-Glo luminescent assay
Measurement: IC50 = 16.65 nM (pChEMBL 7.78000020980835)
Descriptors: MW 571.11, ALogP 3.74, HBA 9, HBD 3, PSA 122.8, QED 0.33
Compound (SMILES): Cn1cc2c3nc(ncc31)Nc1cnn(c1)CCCNCCOc1ccc-2cc1
InChIKey: JMUDQLDPKRGFMV-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of PK-tagged full length human DDR1b in U2OS cells pre-incubated with compound for 30 mins followed by bovine type-II collagen addition and measured after 20 hrs by chemiluminescence assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 389.46, ALogP 2.95, HBA 8, HBD 2, PSA 81.82, QED 0.48
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1cscn1)C(C)C
InChIKey: OIYBXSSRQHAFMQ-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 427.47, ALogP 4.75, HBA 6, HBD 1, PSA 66.32, QED 0.6
Compound (SMILES): Cn1cnnc1C1(c2cccc(-n3cc(C(F)(F)F)c4cc(CN5CC6CC6C5)[nH]c4c3=O)c2)CCC1
InChIKey: HAWGJMHYNBAXJP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 508.55, ALogP 4.39, HBA 6, HBD 1, PSA 71.74, QED 0.43
Compound (SMILES): CN(C)C[C@@H]1CCN(c2cccc(S(=O)(=O)N[C@@H](CNC(=O)c3ccc(Cl)s3)C(=O)OCC[S@+](C)[O-])c2)C1=O.O=CO
InChIKey: SKOQOMOPLGTWQN-LHSJJPNMSA-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 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 619.19, ALogP 1.31, HBA 9, HBD 2, PSA 148.18, QED 0.25
Compound (SMILES): Cc1ccc(Nc2nc3nonc3nc2Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2O)cc1
InChIKey: YLHWULLFRYFYBF-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 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 475.92, ALogP 3.42, HBA 10, HBD 3, PSA 146.37, QED 0.35
Compound (SMILES): COc1cc(OCc2cccc(-c3cccc(OCCCCCN4CCCC4)c3)c2C)cc(OC)c1CNCCO
InChIKey: NIRWLBRDFOLWQU-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 = 100 nM (pChEMBL 7)
Descriptors: MW 562.75, ALogP 5.99, HBA 7, HBD 2, PSA 72.42, QED 0.2
Compound (SMILES): Cc1sc(C(=O)Nc2cc(Cl)cc(Cl)c2)nc1-c1cccc(F)c1
InChIKey: QRZQXRQEZJDBII-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 381.26, ALogP 5.82, HBA 3, HBD 1, PSA 41.99, QED 0.62
Compound (SMILES): Nc1cc(-c2ccc3c(/C=C/c4ccncc4)n[nH]c3c2)ccn1
InChIKey: SSNHWXWGPOZGJP-DAFODLJHSA-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 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 313.36, ALogP 3.77, HBA 4, HBD 2, PSA 80.48, QED 0.6
Compound (SMILES): CNc1ncc(S(C)(=O)=O)c(C2CCCNC2)n1
InChIKey: PRKBVZRMXPPCET-UHFFFAOYSA-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 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 270.36, ALogP 0.39, HBA 6, HBD 2, PSA 83.98, QED 0.83
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)c1cnc(-c2ccc(Br)cc2)s1
InChIKey: JEJMXQAQMBQTDK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.43, ALogP 4.28, HBA 5, HBD 3, PSA 83.12, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)c2nc(-c3ccccc3)cs2)cc1
InChIKey: WNBOZGULSUULEE-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 = 11.21 nM (pChEMBL 7.949999809265137)
Descriptors: MW 310.38, ALogP 4.07, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(C)(=O)=O
InChIKey: UNTONFKXRVMMMM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using PIP2 as substrate incubated for 1 hr under dark condition in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 799.95, ALogP 6.17, HBA 12, HBD 3, PSA 198.88, QED 0.07
Compound (SMILES): CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3c(s2)C[Si](C)(C)CC3)cc1N1CCOCC1
InChIKey: QZVVEYZMAJXVOA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Agonist activity at rat GPR109A transfected in T-REX-CHO cells by cAMP assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 509.1
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(CC(=O)O)nn2)nc2[nH]ccc12)C1CC1
InChIKey: HADGBSYOKTXCJS-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 342.36, ALogP 1.59, HBA 8, HBD 4, PSA 133.64, QED 0.51
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: AZJFFPROECWRTJ-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 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 383.69, ALogP 6.02, HBA 3, HBD 1, PSA 41.99, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3cccc(F)c3)nc2=O)cc1Cl
InChIKey: FKAVTKIYXHXWFV-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 467.93, ALogP 3.43, HBA 6, HBD 2, PSA 108.99, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)c(F)c2)CC1
InChIKey: SKTUOTPCTKQNPX-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 378.42, ALogP 2.17, HBA 8, HBD 1, PSA 85.9, QED 0.74
Compound (SMILES): CCN(/C=C/c1nc(Nc2ccccc2)nc2[nH]cnc12)CC
InChIKey: SHKLUCMYFCYADL-ZHACJKMWSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) using 5-FAM-KKLNRTLSVA-COOH as substrate
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 308.39, ALogP 3.41, HBA 5, HBD 2, PSA 69.73, QED 0.73
Compound (SMILES): O=C(CSc1nc(=O)c(S(=O)(=O)c2ccccc2Cl)c[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: AQTCMCLCTYHGPC-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 503.91, ALogP 4.01, HBA 6, HBD 2, PSA 108.99, QED 0.39
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5nccc(-c6cccc(Cl)c6)n5)c4)ccc23)cn1
InChIKey: PCWZQKUPYHSDNU-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 589.1, ALogP 8.05, HBA 7, HBD 2, PSA 93.96, QED 0.19
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C1C(=C(C)N2)C(=O)OCc2ccccc2OCCCOc2cc1ccc2C
InChIKey: MEWIFNQITXXAOX-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 503.56, ALogP 3.6, HBA 8, HBD 2, PSA 111.65, QED 0.49
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)CCc2ccc(C(F)(F)F)cc2)cc(-c2ccc(C3CCNCC3)cc2)c1
InChIKey: BWULCRKXQFZTPV-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in HEK293 cells assessed as inhibition of UDPG-induced Ca2+ level by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 532.58, ALogP 5.52, HBA 4, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): CC(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3c(C#N)c[nH]c3n2)cn1
InChIKey: JBGWYKDZSBUDMR-NSHDSACASA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 350.43, ALogP 3.56, HBA 7, HBD 3, PSA 107.24, QED 0.63
Compound (SMILES): Cn1c(NCc2ccc(Cl)cc2)c/c(=N\c2ccc(F)c(Cl)c2)n(C)c1=O
InChIKey: KIUDKTGFXZZAGS-HKOYGPOVSA-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 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 407.28, ALogP 4.01, HBA 5, HBD 1, PSA 51.32, QED 0.71
Compound (SMILES): O=C(N/N=C/c1cc(O)c(Br)c(O)c1)c1ccc(CSc2cccc3cccnc23)cc1
InChIKey: LMZPNAMZCABUQE-UVHMKAGCSA-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 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 508.4, ALogP 5.46, HBA 6, HBD 3, PSA 94.81, QED 0.18
Compound (SMILES): CC1=CC(=O)N(N(C)c2ccc(C(F)(F)F)c(N3CC(F)(F)C3)n2)C1=O
InChIKey: IWAQLVULFYUGTN-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 376.29, ALogP 2.22, HBA 5, HBD 0, PSA 56.75, QED 0.6
Compound (SMILES): O=C1CCC(=O)N1CC1CCOC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C1
InChIKey: JIXLEOOPTLPGSO-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 438.57, ALogP 3.44, HBA 4, HBD 0, PSA 66.92, QED 0.68
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C4CC4)cn(-c4cccc(C5(Cc6nncn6C)COC5)c4)c(=O)c3[nH]2)C1
InChIKey: KOLNSLSDYKHETB-FQEVSTJZSA-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 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 512.66, ALogP 4.07, HBA 7, HBD 1, PSA 80.97, QED 0.4
Compound (SMILES): O=C(Nc1cc(C#CC2CC2)c(F)cc1C(=O)[O-])c1ccc(-n2cnc(F)c2)nn1.[Li+]
InChIKey: OPJBORMNECWNJH-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 = 11670 nM (pChEMBL 4.929999828338623)
Descriptors: MW 409.35, ALogP 2.65, HBA 6, HBD 2, PSA 110, QED 0.64
Compound (SMILES): COc1cc(N2CC[C@@H](N(C)C)C2)ccc1-n1cnc(Nc2cnc(C#N)cn2)c1
InChIKey: VNCNHEJCSKNMDC-QGZVFWFLSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.48, ALogP 2.43, HBA 9, HBD 1, PSA 95.13, QED 0.67
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=C1/C=Cc2ccccc21
InChIKey: VZBFJOISDNQYNU-YQMODQIZSA-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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 598.54, ALogP 7.01, HBA 3, HBD 2, PSA 67.43, QED 0.31
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1OCC[C@H]1c1ccccc1
InChIKey: ZOKGRNDAJXLAHD-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 303.38, ALogP 2.9, HBA 3, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): Cc1cc(CN(C(=O)c2sc(-c3cc(F)c(F)c(O)c3F)nc2C)C(C)C)cc(C)c1O
InChIKey: ZBTVHLUBCBIHRR-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 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 464.51, ALogP 5.61, HBA 5, HBD 2, PSA 73.66, QED 0.48
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1cccs1)C(C)C
InChIKey: CWRZPFZSDLMCLB-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 426.49, ALogP 5.35, HBA 5, HBD 1, PSA 53.43, QED 0.56
Compound (SMILES): O=C(CSc1nc(=O)c(S(=O)(=O)c2ccc(F)cc2)c[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: SZWLGCULJMHHSM-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 487.46, ALogP 3.49, HBA 6, HBD 2, PSA 108.99, QED 0.24
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccccc1)C1CC1
InChIKey: GKYPLEFAVAVQBG-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 = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 418.44, ALogP 5.05, HBA 4, HBD 1, PSA 53.43, QED 0.59
Compound (SMILES): O=C(NCC1CCOC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C1)c1cccnc1
InChIKey: OBDMILALPCKVGB-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 461.61, ALogP 4.11, HBA 4, HBD 1, PSA 71.53, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3C(C(N)=O)C2c2ccc(Nc3ccc(C(=O)Nc4ccc(O)c(NS(C)(=O)=O)c4)cc3)cc2)cc1Cl
InChIKey: YYSZJNOVICMKNU-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 752.29, ALogP 7.68, HBA 7, HBD 5, PSA 170.93, QED 0.08
Compound (SMILES): CC1=CC(=O)N(N(C)c2nc(N(C)C3CCCC3)nn3cccc23)C1=O
InChIKey: UNKUCSXJFJHULZ-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 = 95.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 354.41, ALogP 1.77, HBA 7, HBD 0, PSA 74.05, QED 0.78
Compound (SMILES): CCOC(=O)c1sc(NNC(=O)/C=C/c2ccccc2)nc1C
InChIKey: KKSOQAHGVJYEAV-MDZDMXLPSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 331.4, ALogP 2.78, HBA 6, HBD 2, PSA 80.32, QED 0.48
Compound (SMILES): CO[C@H]1C[C@@](c2cccc(-n3cc(C(F)(F)F)c4cc(CN5CCC[C@H](C)C5)[nH]c4c3=O)c2)(c2nncn2C)C1
InChIKey: RGUNGDFHXMGINN-XFZFQEMNSA-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 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 554.62, ALogP 4.79, HBA 7, HBD 1, PSA 80.97, QED 0.37
Compound (SMILES): O=C(CC(=O)N1CCC(C(=O)Nc2ncc(-c3ccccc3)s2)CC1)NCCCCCCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIKey: BTCQMXZFCCUJTM-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 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 741.87, ALogP 3.84, HBA 9, HBD 4, PSA 186.98, QED 0.11
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2Cl)nc1
InChIKey: KDAXSDWNIUVXJI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against human MOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 381.86, ALogP 3.96, HBA 4, HBD 2, PSA 77.24, QED 0.58
Compound (SMILES): CC1=CC(=O)N(N(C)c2ccc(C(F)(F)F)c(N3CCCCCC3)n2)C1=O
InChIKey: NAPLRXBRKFUCKI-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 382.39, ALogP 3.15, HBA 5, HBD 0, PSA 56.75, QED 0.75
Compound (SMILES): O=C(Nc1ccc(CN2CCN(C(=O)C3CC3)CC2)cc1)c1cc(N2CCC[C@@H]2c2cc(F)ccc2F)c[nH]c1=O
InChIKey: QFVOXPOYGUKHMB-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 561.63, ALogP 4.3, HBA 5, HBD 2, PSA 88.75, QED 0.45
Compound (SMILES): O=C(N/N=C/c1ccc(Br)o1)c1ccc(CSc2cccc3cccnc23)cc1
InChIKey: OMNGUIQIUZUWRX-DHRITJCHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp13 by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.36, ALogP 5.65, HBA 5, HBD 1, PSA 67.49, QED 0.23
Compound (SMILES): CONC(=O)C(C)CNC(=O)c1sc2cc(OC)c(Br)cc2c1F
InChIKey: SOPZTKORVKPUHB-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.27, ALogP 2.86, HBA 5, HBD 2, PSA 76.66, QED 0.71