lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(C)(C)O)c2nc(Nc3ccc4c(c3)CCCC4=O)ncc12
InChIKey: RJQPUYIGZCQYOL-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 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 377.44, ALogP 4.13, HBA 6, HBD 2, PSA 84.34, QED 0.71
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2ccc3cnn(C(=O)OC(C)(C)C)c3c2)c1O
InChIKey: LZZJZFNVYUBYOR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human U87/CD4/CCR5 cells assessed as inhibition of LD78beta-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 602.03, ALogP 4.24, HBA 14, HBD 3, PSA 190.49, QED 0.23
Compound (SMILES): CCC(CC)(c1ccc(OCCCCCC(=O)NO)cc1)c1ccc(OCC(O)C(C)(C)C)c(C)n1
InChIKey: XLXZWHSNOAXBLI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKK(Ac)AMC as substrate by fluorogenic assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 500.68, ALogP 5.73, HBA 6, HBD 3, PSA 100.91, QED 0.17
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(-c4ccc(F)nc4)cn(C)c3c2)cc1Nc1nccc(-c2ccc(OC3CC3)cc2)n1
InChIKey: RMDCBELEEPIUDM-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 = 313 nM (pChEMBL 6.5)
Descriptors: MW 584.66, ALogP 7.68, HBA 7, HBD 2, PSA 93.96, QED 0.18
Compound (SMILES): O=C1CCC(N2Cc3c(NC(=O)CCCCCCCN4CCC(C(=O)Nc5ncc(-c6ccccc6)s5)CC4)cccc3C2=O)C(=O)N1
InChIKey: SIGPNQLTTVSHAC-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 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 670.84, ALogP 5.2, HBA 8, HBD 3, PSA 140.81, QED 0.17
Compound (SMILES): CCCCCNc1c/c(=N\c2ccc(F)c(Cl)c2)n(C)c(=O)n1C
InChIKey: GTNDJKZKHBVNTI-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 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 352.84, ALogP 3.35, HBA 5, HBD 1, PSA 51.32, QED 0.81
Compound (SMILES): COc1ccc(F)c(CCCCCOc2cccc(C(CC(=O)O)C3CC3)c2)c1
InChIKey: RXAFLVGHTSODKM-UHFFFAOYSA-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 400.49, ALogP 5.59, HBA 3, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): O=C(NCCOc1ccccc1)c1ccc2c3c1CCN3CCNC2
InChIKey: AJEPZLIIZFXVEN-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 337.42, ALogP 1.96, HBA 4, HBD 2, PSA 53.6, QED 0.82
Compound (SMILES): CC(C)Oc1ncc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc1C(=O)O
InChIKey: VMTKIFPWXUYCIW-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 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 453.5, ALogP 2, HBA 8, HBD 2, PSA 134.61, QED 0.65
Compound (SMILES): Nc1cc(-c2ccc3c(-c4ccc(CN5CCOCC5)cc4)n[nH]c3c2)ccn1
InChIKey: WFWYIBDELMBCKH-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 = 6.81 nM (pChEMBL 8.170000076293945)
Descriptors: MW 385.47, ALogP 3.71, HBA 5, HBD 2, PSA 80.06, QED 0.56
Compound (SMILES): CN1CCC(Nc2c/c(=N\c3ccc(F)c(Cl)c3)n(C)c(=O)n2C)CC1
InChIKey: OHMCARJLRIQZBK-OQKWZONESA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based multifunctional ELISA reader
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 379.87, ALogP 2.25, HBA 6, HBD 1, PSA 54.56, QED 0.89
Compound (SMILES): Cc1cc(C(c2ccccn2)N2CCOCC2)c(NC(=O)c2ccco2)s1
InChIKey: ZNARVFTYEOROMT-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 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 383.47, ALogP 3.72, HBA 6, HBD 1, PSA 67.6, QED 0.73
Compound (SMILES): CO[C@@H]1CCN(c2nc(NN3C(=O)C=C(C)C3=O)ccc2C(F)(F)F)C1
InChIKey: LPPPXKARXIVPFQ-SNVBAGLBSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 370.33, ALogP 1.97, HBA 6, HBD 1, PSA 74.77, QED 0.82
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3cnc(Nc4ccc(C#Cc5cc(C(=O)NC6CC6)ccn5)cc4)nc3N[C@H]3CC[C@H](O)CC3)nc2)CC1
InChIKey: JXXHMIVLSTUYDF-IGQBSVTCSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 707.86, ALogP 3.62, HBA 11, HBD 4, PSA 165.57, QED 0.19
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5nccc(-c6ccc(OC7CC7)cc6)n5)c4)ccc23)cn1
InChIKey: PWIVTQYLFWFDLX-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 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 610.72, ALogP 7.94, HBA 8, HBD 2, PSA 103.19, QED 0.16
Compound (SMILES): O=C(CSc1nc(=O)c(S(=O)(=O)c2ccc(Br)cc2)c[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: KVDVOPAVWAOMRX-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 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 548.36, ALogP 4.11, HBA 6, HBD 2, PSA 108.99, QED 0.35
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC[C@@H]1CCCN1
InChIKey: VMMZTBHCEIBDPP-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): COc1ccc2c(F)c(C(=O)NCCC(=O)O)sc2c1
InChIKey: NNEAJOIRJPMVKZ-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 297.31, ALogP 2.25, HBA 4, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): CC1=CC(=O)N(N(C)c2ccc(C(F)(F)F)c(N3CCC(F)(F)CC3)n2)C1=O
InChIKey: ZOPYGUMEQJDTCB-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 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 404.34, ALogP 3, HBA 5, HBD 0, PSA 56.75, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3C(C(N)=O)C2c2ccc(Oc3ccc(C(=O)Nc4cc(F)c(O)c(F)c4)cc3)cc2)cc1Cl
InChIKey: UGHSHSJDNYFIGE-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 696.15, ALogP 8.64, HBA 5, HBD 3, PSA 121.96, QED 0.15
Compound (SMILES): CCN(C)[C@@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIKey: RDDGLGLMCUTCHT-LJQANCHMSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.48, ALogP 2.81, HBA 8, HBD 1, PSA 85.9, QED 0.69
Compound (SMILES): CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@@H](Nc2ccc(C(=O)O)c(Cl)c2)C1
InChIKey: IVLYNRUVQRISEI-NKTHEXPSSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.94, ALogP 4.35, HBA 5, HBD 4, PSA 93.7, QED 0.51
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc4c2CN(C(N)=O)CC4)CCC3)n1
InChIKey: HUHFGCNWGVIGCE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 (unknown origin) in presence of ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 374.45, ALogP 2.7, HBA 5, HBD 1, PSA 89.93, QED 0.75
Compound (SMILES): COc1cc(OC)cc(C(C#N)N2CCN(CC(=O)Nc3c4c(nc5ccccc35)CCC4)CC2)c1
InChIKey: HDBWFACVRPMCRY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate measured for 30 mins by Ellman's method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 485.59, ALogP 3.56, HBA 7, HBD 1, PSA 90.72, QED 0.55
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1c(SCC(=O)NCc2ccccc2F)[nH]c2ccccc12
InChIKey: NFOTXDGKDGMMFI-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 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 523.66, ALogP 5.85, HBA 5, HBD 3, PSA 83.22, QED 0.22
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]1/C2=C\c1cnoc1
InChIKey: IESYPJUXSJGSDW-LYMUKJITSA-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 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 667.59, ALogP 6.82, HBA 6, HBD 3, PSA 130.76, QED 0.18
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(S(C)(=O)=O)cc3F)nc(-c3cnn(C)c3)c2C2CC2)n[nH]1
InChIKey: KRFSGVOXBBDEAS-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 499.6, ALogP 4.22, HBA 9, HBD 2, PSA 118.45, QED 0.36
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CN(CCc2ccc(C)cc2F)CC[C@@H]1NC(=O)CCn1c(=O)[nH]c2ccccc21
InChIKey: SRNHZUIXUONGMK-JNQIMCCTSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of full-length human WRN extracted from baculovirus infected Sf9 cells using TTTTTTTTTTTTTTTTTTTTTTCCAAGTAAAACGACGGCCAGTGC(BHQ) and (Cyanine5)GCACTGGCCGTCGTTTTACGGTCGTGACT as dsDNA substrate assessed as reduction in unwinding activity preincubated for 40 mins followed by substrate addition measured after 5 mins in presence of ATP by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 634.8, ALogP 3.42, HBA 6, HBD 4, PSA 128.33, QED 0.24
Compound (SMILES): CC(C)C[C@H](C[Si](O)(O)CNC(=O)CCc1ccccc1)C(=O)NC(=O)N[C@@H](CC(C)C)C(=O)[O-].[Na+]
InChIKey: MWRWEJDNFCFQJO-FDOHDBATSA-M
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Binding affinity to ACE (unknown origin) assessed as inhibition constant
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 509.68
Compound (SMILES): Cc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)ccc1Nc1ncc2cc(C(=O)N(C)C)n(C3CCCC3)c2n1
InChIKey: SKWHYGIDFLTLIP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged PARP1(unknown origin) in presence of activated DNA incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 607.2 nM (pChEMBL 6.21999979019165)
Descriptors: MW 522.61, ALogP 4.94, HBA 7, HBD 3, PSA 134.82, QED 0.29
Compound (SMILES): Cl.Cl.N[C@H]1C[C@@H](N)[C@H](OCc2cnnn2CC(=O)c2ccc(-c3ccccn3)s2)C1
InChIKey: NMTIYBDFGYMTGM-COJYHHAVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV-1 reverse transcriptase assessed as dissociation constant
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 398.49, ALogP 1.62, HBA 9, HBD 2, PSA 121.94, QED 0.58
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2cccc(F)c2)c1O
InChIKey: IOAQBBNBHZJCQW-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 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 479.88, ALogP 3.25, HBA 10, HBD 3, PSA 146.37, QED 0.35
Compound (SMILES): Cc1cc(CNC(=O)OCc2cccnc2)ccc1NC(=O)c1cc(F)ccc1N1CCCC1
InChIKey: VPFQDCRAYOVOAN-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 462.53, ALogP 4.81, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1nc(=O)c(S(=O)(=O)c2ccc(C)c(Cl)c2)c[nH]1
InChIKey: UODSZPFBKYQNFN-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 nM (pChEMBL 8.699999809265137)
Descriptors: MW 493.99, ALogP 3.61, HBA 7, HBD 2, PSA 118.22, QED 0.38
Compound (SMILES): CN(c1nc(Nc2cc(Cl)[nH]n2)c(C2CC2)c(-c2cnn(C)c2)n1)c1c(F)cc(S(C)(=O)=O)cc1F
InChIKey: ULITXLXDWSMWLM-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 534.98, ALogP 4.32, HBA 9, HBD 2, PSA 121.69, QED 0.36
Compound (SMILES): CCC(=O)Nc1cc(CN2CCOCC2)ccc1-c1cc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: OOXSPAGEPXZNCB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) by HTRF assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 659.83, ALogP 4.78, HBA 8, HBD 3, PSA 125.23, QED 0.25
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCNc2cc(C)nc3ccccc23)ccc1OCc1ccccc1
InChIKey: QINZIMQVNDQPLU-JQIJEIRASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate measured after 2 mins by Ellman's reagent based spectrophotometric analysis
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 481.6, ALogP 5.76, HBA 5, HBD 2, PSA 72.48, QED 0.21
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5nc(N)nc(-c6ccccc6)n5)c4)ccc23)cn1
InChIKey: HYCOHZIFFJAGIW-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 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 570.66, ALogP 6.38, HBA 9, HBD 3, PSA 132.87, QED 0.19
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccccc3C(=O)O)nn2Cc2ccccn2)cc1
InChIKey: VMELVMSAJPZFKT-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT-1 overexpressed in HEK293 cells assessed as reduction in 14C-uric acid uptake pretreated for 15 mins followed by 14C-uric acid addition measured after 10 mins by a liquid scintillation counter analysis
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 428.45, ALogP 3.95, HBA 6, HBD 2, PSA 106.34, QED 0.46
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(C)(C)C(=O)O)cc2Cl)cccc1-c1cccc(OCCCCCN2CCC(O)C2)c1
InChIKey: SFDHNNUNCYAGIV-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 = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 726.31, ALogP 7.91, HBA 8, HBD 3, PSA 124.28, QED 0.09
Compound (SMILES): CN(C)CCn1cc(-c2cc(C(C)(C)O)c3nc(Nc4ccc5c(c4)C(C)(C)OC5=O)ncc3c2)cn1
InChIKey: QDSYRJLKNPYDNQ-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 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 500.6, ALogP 4.43, HBA 9, HBD 2, PSA 105.4, QED 0.36
Compound (SMILES): Cc1c([C@@H](C)Nc2nc3c(c4cc(=O)n(C5CCOCC5)cc24)CCNC3)cccc1C(F)(F)F
InChIKey: KEFVFHLFOIEJOJ-MRXNPFEDSA-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 486.54, ALogP 4.89, HBA 6, HBD 2, PSA 68.18, QED 0.55
Compound (SMILES): O=S(=O)(NC[C@@H]1CCCN1)c1cc(F)cc(F)c1
InChIKey: SORRDFSYYGQKMK-JTQLQIEISA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with GalphaS-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as GalphaS-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.31, ALogP 1, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): c1ccc(-c2c[nH]c3cc4cnccc4cc23)nc1
InChIKey: ZNTYLPHOLHAHBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human haspin kinase domain (470 to 798 residues) extracted from bacteria using histone H3 (1 to 21) peptide as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 84.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 245.28, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CC3CC(c4cccs4)=NO3)c2c1
InChIKey: WIBZPGCHBQPOCR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 377.47, ALogP 4.76, HBA 6, HBD 0, PSA 48.64, QED 0.52
Compound (SMILES): O=C(Nc1cc(Br)c(OC2CC2)cc1C(=O)[O-])c1ccc(-n2cnc(F)c2)nn1.[Li+]
InChIKey: WFTLXULJPFFOSC-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 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 462.24, ALogP 3.06, HBA 7, HBD 2, PSA 119.23, QED 0.58
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1)c1c[nH]c2ncccc12
InChIKey: LSRFDLYFVJIWLV-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 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 307.76, ALogP 3.02, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc(F)cc1)C1=C(O3)C(=O)c3ccccc3C1=O)CCCC2
InChIKey: AQAHPFZFISIBLB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate measured within 2 mins
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 426.45, ALogP 4.54, HBA 5, HBD 1, PSA 82.28, QED 0.62
Compound (SMILES): CNC(=O)c1cc(N2CC(c3nc4ccccn4c3C(=O)NCCOC)C2)nc2ccccc12
InChIKey: SFYMNQBVTIQQBX-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 = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 458.52, ALogP 2.22, HBA 7, HBD 2, PSA 100.86, QED 0.41
Compound (SMILES): CCOCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: PNSXVIWBVNQPSN-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 289.38, ALogP 0.92, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): CN1C(=O)c2ccccc2C(C(N)=O)C1c1cc2cc(-c3ccc(C(=O)Nc4ccc(O)c(NS(C)(=O)=O)c4)cc3)ccc2o1
InChIKey: XPNASFIIYYBJDU-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 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 624.68, ALogP 4.83, HBA 7, HBD 4, PSA 172.04, QED 0.15
Compound (SMILES): COc1cc(NC(=O)c2nc(-c3ccccc3)cs2)cc(OC)c1
InChIKey: QQKDBFOXMOUEFK-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 = 4.65 nM (pChEMBL 8.329999923706055)
Descriptors: MW 340.4, ALogP 4.08, HBA 5, HBD 1, PSA 60.45, QED 0.76
Compound (SMILES): O=C(N/N=C/c1c(Cl)nc(Cl)nc1Cl)c1ccc(CSc2cccc3cccnc23)cc1
InChIKey: AFRWOIUXWFUVFN-LUOAPIJWSA-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 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 502.81, ALogP 6.04, HBA 6, HBD 1, PSA 80.13, QED 0.11
Compound (SMILES): O=C1c2cc(Cc3ccccc3)nn2CCCN1Cc1ccccc1Cl
InChIKey: WPCNDFHFWVUFFF-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 = 69700 nM (pChEMBL 4.159999847412109)
Descriptors: MW 365.86, ALogP 4.17, HBA 3, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(S(C)(=O)=O)cc3F)nc(-c3cnn(C)c3)c2CO)n[nH]1
InChIKey: DGVDWGOTOWAQOP-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 489.56, ALogP 2.84, HBA 10, HBD 3, PSA 138.68, QED 0.33
Compound (SMILES): Cn1c(NCc2ccco2)c/c(=N\c2ccc(F)c(Cl)c2)n(C)c1=O
InChIKey: ITOZBPVFDGFRGW-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 = 1025 nM (pChEMBL 5.989999771118164)
Descriptors: MW 362.79, ALogP 2.95, HBA 6, HBD 1, PSA 64.46, QED 0.78
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCN(C)C.Cl
InChIKey: AULVMWFFTMIFBE-NTISSMGPSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 557.09, ALogP 2.02, HBA 8, HBD 2, PSA 125.12, QED 0.41
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N1CCOCC1
InChIKey: MMPWPEMIPIDTSD-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 = 224.1 nM (pChEMBL 6.650000095367432)
Descriptors: MW 358.34, ALogP 2.71, HBA 5, HBD 1, PSA 62.66, QED 0.84
Compound (SMILES): O=C(CCCOc1cc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c2c1OCCO2)NO
InChIKey: OEQIQXGSMMGWQH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin)
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 464.4, ALogP 3.83, HBA 8, HBD 3, PSA 114.83, QED 0.27
Compound (SMILES): O=C(N1CCC2(CC1)CC(Oc1ccccn1)CCO2)C1(c2ccccc2)CCCC1
InChIKey: OPELLFUJJCGNOL-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of N-terminal 6-His/SUMO-tagged CHIKV 181/25 nsP2 extracted from Escherichia coli Rosetta 2 preincubated for 30 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.55, ALogP 4.51, HBA 4, HBD 0, PSA 51.66, QED 0.73
Compound (SMILES): COc1cc2sc3c(c2cc1OC)C(=O)N(CCC(=O)O)C3=O
InChIKey: RQCKKHOPDALLHJ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type His-tagged STING (unknown origin) measured after 3 hrs incubation by HTRF assay
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 335.34, ALogP 1.99, HBA 6, HBD 1, PSA 93.14, QED 0.84
Compound (SMILES): O=C(CSc1nc(=O)c(S(=O)(=O)c2cccc3cccnc23)c[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: XSXQVWCHQWCENJ-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 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 520.51, ALogP 3.9, HBA 7, HBD 2, PSA 121.88, QED 0.29
Compound (SMILES): COc1cc2sc(C(=O)NCCS(N)(=O)=O)c(F)c2cc1OC
InChIKey: SAHTYMGQDNPJBC-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 362.4, ALogP 1.08, HBA 6, HBD 2, PSA 107.72, QED 0.8
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCC(O)C3)cc2Cl)cccc1-c1cccc(OCCCCCN2CCC(O)C2)c1
InChIKey: RDBCGPAGKIPJOK-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 = 169.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 710.31, ALogP 7.53, HBA 8, HBD 2, PSA 98.42, QED 0.12
Compound (SMILES): CC1=CC(=O)N(Nc2nc(C(F)(F)F)nn3cccc23)C1=O
InChIKey: ZSAFLCUXEUWJBX-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 311.22, ALogP 1.39, HBA 6, HBD 1, PSA 79.6, QED 0.85
Compound (SMILES): CC1=CC(=O)N(Nc2nc(Cl)nn3cccc23)C1=O
InChIKey: KCGRCFNEUFNVJK-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 277.67, ALogP 1.02, HBA 6, HBD 1, PSA 79.6, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)O
InChIKey: SGQHWZRRISOGOR-AOWCKSSESA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of His-tagged PSMA (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 2907.17
Compound (SMILES): C[C@H](Nc1ncnc2[nH]ccc12)c1ccccc1
InChIKey: ZFXKMXFCHUVWTF-JTQLQIEISA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 238.29, ALogP 3.13, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): Cc1sc(C(=O)Nc2cc(Cl)cc(Cl)c2)nc1-c1ccc(F)cc1
InChIKey: KJFWOWKEKAIUOJ-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 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 381.26, ALogP 5.82, HBA 3, HBD 1, PSA 41.99, QED 0.62
Compound (SMILES): CCc1c(N2CCN(C(=O)c3nccc4c(CN5CCOCC5)c[nH]c34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: VZMWQSNODXJWPX-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 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 809.25, ALogP 4.24, HBA 12, HBD 2, PSA 155.22, QED 0.22
Compound (SMILES): COc1cc(S(=O)(=O)NCCN2CCC(Cn3cc(-c4c(C(C)=O)[nH]c5ccc(F)cc45)nn3)CC2)ccc1-c1c(O)cccc1F
InChIKey: XPXIZIRTLGHLFQ-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 664.74, ALogP 4.98, HBA 9, HBD 3, PSA 142.44, QED 0.17
Compound (SMILES): CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3c(s2)C[Si](c2ccccc2)(c2ccccc2)CC3)cc1N1CCOCC1
InChIKey: HTJIGSFWIDKJQE-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 633.25
Compound (SMILES): C[C@@H]1O[C@H](NC(=O)c2ccc3cc[nH]c3c2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: SWDDOYLYTMPVFD-VUOWJXOESA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 (DE3) incubated for 5 hrs by fluorescence polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 306.32, ALogP -0.27, HBA 5, HBD 5, PSA 114.81, QED 0.52
Compound (SMILES): C[C@H]1Sc2ccc(C(=O)NCc3cc4ccccc4o3)cc2-n2c(-c3ccc(F)cc3)nnc21
InChIKey: JPIVGCXTBICJPR-OAHLLOKOSA-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 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 470.53, ALogP 5.92, HBA 6, HBD 1, PSA 72.95, QED 0.35
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(S(C)(=O)=O)cc3F)nc(-c3cnn(C)c3)c2CC(N)=O)n[nH]1
InChIKey: JYZGRBYACKTCHC-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 516.58, ALogP 2.37, HBA 10, HBD 3, PSA 161.54, QED 0.3
Compound (SMILES): CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(CC(C)C)cc3)CC2)nn1
InChIKey: QKGAAGZCWIKTJD-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human CK2alpha expressed in Escherichia coli (DE3) cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 638.81, ALogP 5.27, HBA 8, HBD 2, PSA 122.21, QED 0.19
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C4CC4)cn(-c4cccc(C5(Cc6nncn6C)COC5)c4)c(=O)c3s2)C1
InChIKey: AEBFWNSWDMOVMT-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 529.71, ALogP 4.8, HBA 8, HBD 0, PSA 65.18, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CNS(=O)(=O)[O-])[C@@H](O)C[C@H]4NS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])C[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H]2O)cc1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: FRQWWGPUMATJOG-DEAZDMJZSA-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 = 74660 nM (pChEMBL 4.130000114440918)
Descriptors: MW 986.96, ALogP -7.47, HBA 20, HBD 15, PSA 488.17, QED 0.06
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C1C(=C(C)N2)C(=O)OCCCOc2cc(C)ccc21
InChIKey: NBRHRIIFCVSQIF-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 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 397.43, ALogP 2.02, HBA 7, HBD 2, PSA 102.42, QED 0.71
Compound (SMILES): COc1ccccc1C#Cc1ccc(O)c(C(=O)O)c1
InChIKey: UFCAVMHSPLGOLT-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 268.27, ALogP 2.5, HBA 3, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): COc1ccc(C(C)(C)O)c2nc(Nc3ccc4c(c3)COC4=O)ncc12
InChIKey: RABVIKVUFFCPPD-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 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 365.39, ALogP 3.28, HBA 7, HBD 2, PSA 93.57, QED 0.69
Compound (SMILES): CCCCOc1ccc(OC)cc1/C=C(C)/C=C/COc1cccc(C(CC(=O)O)C2CC2)c1
InChIKey: DSGFUFLAYQBSKI-KFDBPCRWSA-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 464.6, ALogP 6.88, HBA 4, HBD 1, PSA 64.99, QED 0.24
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)nc2c(/N=N/c3ccc(O)cc3)c(N)nn2c1C
InChIKey: YFBWPRUJQLEPTP-OCEACIFDSA-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 = 95.56 nM (pChEMBL 7.019999980926514)
Descriptors: MW 461.44, ALogP 4.49, HBA 11, HBD 2, PSA 170.6, QED 0.18
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N1[C@@H]2CC[C@H]1C[C@@H](O)C2
InChIKey: FLEPKJYPPMFGIO-MYJAWHEDSA-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 = 1158 nM (pChEMBL 5.940000057220459)
Descriptors: MW 398.41, ALogP 3.37, HBA 5, HBD 2, PSA 73.66, QED 0.76
Compound (SMILES): CN(C)C(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: NLMFZHCWFKSQLH-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.33, ALogP 0.85, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3cc(-c4cccnc4)ccc23)cc1)N1CCNCC1
InChIKey: GGXUKOFDCXLFKF-BJMVGYQFSA-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 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 409.49, ALogP 3.84, HBA 4, HBD 2, PSA 73.91, QED 0.54
Compound (SMILES): CC(CS)C(=O)N1C[Si](C)(C)C[C@H]1C(=O)O
InChIKey: HIELEDJWYDZOEX-MQWKRIRWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) using Hip-His-Leu-OH peptide as substrate by fluorimetric analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 261.42
Compound (SMILES): NCCOCCO[C@@H]1O[C@@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](COS(=O)(=O)O)[C@@H](O[C@@H]3O[C@@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]4OS(=O)(=O)O)[C@H](O)[C@H]3OS(=O)(=O)O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@H](O)[C@H]1OS(=O)(=O)O
InChIKey: UHSQWCFKOSWCOQ-CJNTYDMPSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 42) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 90.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1474.28
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCOCC2)c1)Nc1cc(-c2ccc(Cl)cc2F)ccn1
InChIKey: VVDYRVNNHDHFOI-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 454.89, ALogP 4.66, HBA 4, HBD 2, PSA 83.56, QED 0.6
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3c(F)cc(S(C)(=O)=O)cc3F)nc(N3CCOCC3)c2C2CC2)n[nH]1
InChIKey: AKTPGYJZHYXOTR-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 519.58, ALogP 3.42, HBA 9, HBD 2, PSA 116.34, QED 0.48
Compound (SMILES): O=C1CCC(N2C(=O)c3cc(F)c(N4CCN(C(=O)CC(=O)N5CCC(C(=O)Nc6ncc(-c7ccccc7)s6)CC5)CC4)cc3C2=O)C(=O)N1
InChIKey: LCYDGNMZOFKDHG-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 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 715.76, ALogP 2.27, HBA 10, HBD 2, PSA 169.4, QED 0.28
Compound (SMILES): O=S(=O)(Cc1ccc(-c2ccc3c(c2)OCCO3)cc1)N1OCC[C@H]1c1ccccc1
InChIKey: MELRGOFMTSRBHE-QFIPXVFZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 437.52, ALogP 4.33, HBA 5, HBD 0, PSA 65.07, QED 0.59
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(CSc3cccc4cccnc34)cc2)cc1
InChIKey: AOWDHGKTRVYYBY-JVWAILMASA-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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 427.53, ALogP 5.3, HBA 5, HBD 1, PSA 63.58, QED 0.25
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc(OCCOCCN2CCC(O)C2)c1
InChIKey: NXKSKHKWKCOEGY-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 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 686.25, ALogP 5.89, HBA 9, HBD 3, PSA 116.44, QED 0.11
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CNS(=O)(=O)[O-])[C@@H](O)C[C@H]3NS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])C[C@H]2NS(=O)(=O)[O-])[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: HEOGESXCJCWKDL-TZXOSERQSA-I
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of N-terminal His-tagged recombinant human heparanase (36 to 543 residues) extracted from CHO cells using Biotin-heparin sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 1001.93