lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cccc(Br)c4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: KWBSRHXEGQKPAM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 636.94, ALogP 6.23, HBA 9, HBD 4, PSA 134.67, QED 0.16
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(N3CC(O)C3)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: MKCRMYBGJIPMII-FIBGUPNXSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-23 induced STAT3 phosphorylation in human KIT225 cells by AlphaLISA assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 502.54, ALogP 1.7, HBA 12, HBD 4, PSA 155.24, QED 0.28
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2ccccc2)o1
InChIKey: XGOHRTYLXATDTL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 254.28, ALogP 3.53, HBA 2, HBD 1, PSA 50.44, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)Nc2c[nH]c3ccccc23)cc1F
InChIKey: ASMQXEBZRVLMTP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual KI-hSTING-R232 cells assessed as cGAMP-induced IRF luciferase expression incubated for 2 hrs by QUANTI-Luc reagent based luciferase reporter assay
Measurement: IC50 = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 283.31, ALogP 4.26, HBA 1, HBD 3, PSA 56.92, QED 0.65
Compound (SMILES): COc1cc(-c2cnc3cc(N4CC(F)(F)C4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: KZVDQIXBUFBWLM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of N-terminal GST-tagged wild type human SIK1 (1 to 783 residues) expressed in baculovirus-infected Sf21 cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 464.42, ALogP 3.96, HBA 6, HBD 1, PSA 68.1, QED 0.54
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(NCCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: JUSDWYSEPRKCRG-XIFFEERXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET method
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 793.4, ALogP 6.97, HBA 11, HBD 4, PSA 163.98, QED 0.1
Compound (SMILES): CCN(CC)C(=O)N(C)c1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(F)cccc2Cl)cc1F
InChIKey: WHKFRTQDVMRZSN-LBPRGKRZSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH in MOLM-13 AML cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 507.89, ALogP 6.1, HBA 3, HBD 1, PSA 61.88, QED 0.46
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2cccc(Cl)c2OC(F)(F)F)cc1
InChIKey: ATMBIDKRYUGSIP-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 620.92, ALogP 7.06, HBA 6, HBD 2, PSA 113.45, QED 0.19
Compound (SMILES): O=C(NC[C@@H](O)CNCC1CCCCCC1)C1c2ccccc2-c2ccccc21
InChIKey: AUIJQYGDXHLXRX-IBGZPJMESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 392.54, ALogP 3.84, HBA 3, HBD 3, PSA 61.36, QED 0.63
Compound (SMILES): COc1cccc(Cn2nc(CNCc3cccc(Oc4ccccc4)c3)c3c4cc(OC)c(OC)cc4c(-c4ccccc4Cl)nc32)c1
InChIKey: RVZBGAHDZWJJBT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inverse agonist activity at human KOR expressed in human HTLA cells assessed as beta arrestin-2 recruitment by ONE-Glo luciferase assay
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 671.2, ALogP 9.06, HBA 8, HBD 1, PSA 79.66, QED 0.14
Compound (SMILES): COc1ccccc1-n1cnc2cc(NC(=O)CN(C)C)ccc21.O=CO
InChIKey: RPTJMDOOIPBDJJ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 324.38, ALogP 2.53, HBA 5, HBD 1, PSA 59.39, QED 0.78
Compound (SMILES): CCOc1ccc([C@@H](NC(=O)C2CC23COc2ccc(F)cc23)C(F)F)cn1
InChIKey: LUMHUFQPAZUDLK-GBXVCHKXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in HEK cells assessed as potentiation of acetylcholine induced peak current amplitude preincubated for 58 secs followed by acetylcholine stimulation for 1 secs by automated patch-clamp electrophysiology
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 392.38, ALogP 3.39, HBA 4, HBD 1, PSA 60.45, QED 0.82
Compound (SMILES): O=C1CCC(N2Cc3ccc(S(=O)(=O)n4ccnc4)cc3C2=O)C(=O)N1
InChIKey: TXGIWHWNJZVUAC-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of BODIPY-lenalidomide from human N-terminal NanoLuc-fused CRBN expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 374.38, ALogP -0.12, HBA 7, HBD 1, PSA 118.44, QED 0.75
Compound (SMILES): CN1CCC(CNC(=O)c2ccc(COCCC3CCN(c4nnc(NC(=O)Cc5ccccc5)s4)CC3)cc2)CC1
InChIKey: GIXNTOFHVZPBED-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 590.79, ALogP 4.61, HBA 8, HBD 2, PSA 99.69, QED 0.3
Compound (SMILES): C[C@@H]1COC[C@H](c2ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c2)N1
InChIKey: IEVOYOCPNPQRMT-RDTXWAMCSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 418.46, ALogP 1.32, HBA 8, HBD 2, PSA 102.03, QED 0.52
Compound (SMILES): CN1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: LQORZCFYUPQZLU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 3806 nM (pChEMBL 5.420000076293945)
Descriptors: MW 296.38, ALogP 2.46, HBA 4, HBD 3, PSA 72.63, QED 0.69
Compound (SMILES): CC(C)c1nn(Cc2nnc(-c3cnccc3C(F)(F)F)o2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: SILKIJRHEJVITB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 494.89, ALogP 5, HBA 9, HBD 0, PSA 91.11, QED 0.35
Compound (SMILES): COc1ccccc1CNC(=O)CSc1c[nH]c2ccccc12
InChIKey: TXCHUBHNNMCEIA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in HEK293T cells incubated for 24 hrs by CCK-8 assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 326.42, ALogP 3.59, HBA 3, HBD 2, PSA 54.12, QED 0.68
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)ncc2O)cc1
InChIKey: LLWDTYGBWANFGR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 431.37, ALogP 3.52, HBA 5, HBD 4, PSA 111.55, QED 0.36
Compound (SMILES): CC(C)Nc1nc2cc(S(C)(=O)=O)ccc2n1C1CCN(c2ccc(C(C)(C)C#N)cc2)CC1
InChIKey: CAJCQZHPZFGCLE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at TRPV4 (unknown origin) expressed in Flp-In-CHO cells assessed as inhibition of GSK1016790A induced Ca2+ influx by calcium imaging method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 479.65, ALogP 4.9, HBA 7, HBD 1, PSA 91.02, QED 0.54
Compound (SMILES): O=c1nc(NC2CC2)n2ccc(C(F)(F)F)cc2c1-c1cccc(O)c1F
InChIKey: SIQOMODGVFXZCF-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by colorimetric assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 379.31, ALogP 3.8, HBA 5, HBD 2, PSA 66.63, QED 0.68
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccccc12
InChIKey: FTAKFNFIZQPOPP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual KI-hSTING-R232 cells assessed as cGAMP-induced IRF luciferase expression incubated for 2 hrs by QUANTI-Luc reagent based luciferase reporter assay
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 319.29, ALogP 4.83, HBA 1, HBD 3, PSA 56.92, QED 0.62
Compound (SMILES): CC(O/C(=N\OC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: FDVSTUBQMAZFGC-BHAFUUATSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) incubated for 1 hrs in the presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 7411 nM (pChEMBL 5.130000114440918)
Descriptors: MW 675.35, ALogP 4.9, HBA 10, HBD 3, PSA 144.91, QED 0.09
Compound (SMILES): CC1CC(=O)C2=C(C1)Nc1cc([N+](=O)[O-])ccc1N(C(=O)CCl)C2c1ccccc1
InChIKey: WNOIPEXYJPOUNX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 425.87, ALogP 4.59, HBA 5, HBD 1, PSA 92.55, QED 0.44
Compound (SMILES): COc1nnc(NC(=O)c2cc(-c3cc(Cl)ncc3OC)ncc2C)s1
InChIKey: VIAFRIFCXURUIZ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.84, ALogP 3.23, HBA 8, HBD 1, PSA 99.12, QED 0.67
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(NC(=O)CCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)cc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: WCRKBWFRVXIPHB-LHEWISCISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET method
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 883.48, ALogP 8.17, HBA 11, HBD 4, PSA 181.05, QED 0.1
Compound (SMILES): CCNC(=O)c1ccc2c(C3CCN(CC4(O)CCCCC4)CC3)c(C)nn2c1
InChIKey: NKTHHBUWZQBUIU-UHFFFAOYSA-N
Target: YEATS domain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95619
Assay: Binding affinity to human his-tagged recombinant YEATS4 expressed in Escherichia coli assessed as inhibition constant using biotin tagged lysine 27-crotonylated histone H3 peptide as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by FRET analysis
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 398.55, ALogP 3.27, HBA 5, HBD 2, PSA 69.87, QED 0.81
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1cccc(F)c1F
InChIKey: OYUZKVJJAAINPQ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 569.57, ALogP 3.52, HBA 9, HBD 3, PSA 155.39, QED 0.23
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1n[nH]cc1Nc1cc(-c2ccoc2)ncn1
InChIKey: VHGOURYYOQTOHM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK and [gamma-33P]-ATP as substrate pretreated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins in presence of 10 uM ATP by radiometric Hot-SpotSM Kinase assay
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 430.47, ALogP 2.87, HBA 8, HBD 4, PSA 124, QED 0.37
Compound (SMILES): CCNC(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCN(C[C@@H](O)c2ccc(Cl)cc2)CC1
InChIKey: URDWEWAPLOEYQL-OAQYLSRUSA-N
Target: YEATS domain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95619
Assay: Binding affinity to human his-tagged recombinant YEATS4 expressed in Escherichia coli assessed as inhibition constant using biotin tagged lysine 27-crotonylated histone H3 peptide as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by FRET analysis
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 442.95, ALogP 3.1, HBA 5, HBD 3, PSA 90.36, QED 0.55
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3cc(Cl)cc(F)c3[nH]2)n1)S(C)(=O)=O
InChIKey: QDOBOOXEUHHHIB-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of human SRPK1 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCC(OC(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)CC1
InChIKey: AULFNEAZEPCQGB-VMPITWQZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using 6-carboxyfluorescein peptide as substrate preincubated with compound followed by substrate addition by electrophoretic mobility shift assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 479.58, ALogP 2.86, HBA 6, HBD 3, PSA 117, QED 0.4
Compound (SMILES): CC(N)COc1cc(F)c2c(c1)CC(CCOCC1CN(c3cnc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIKey: BYJVKFSAPUBGBY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase incubated for 80 mins by Transcreener ADP2 FI assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 501.52, ALogP 1.82, HBA 9, HBD 2, PSA 138.13, QED 0.49
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccccc4)c3c2)cc1
InChIKey: INWDETFWROQAOU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 399.5, ALogP 4.38, HBA 4, HBD 2, PSA 62.19, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=CC(c3ccco3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: JTIQRJKTATWBIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 474.52, ALogP 1.66, HBA 7, HBD 3, PSA 165.8, QED 0.49
Compound (SMILES): Cn1cc(CCNc2ccc([N+](=O)[O-])cc2C(=O)O)c2ccc(Cl)cc21
InChIKey: YECNFOINGSEHDU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 373.8, ALogP 4.09, HBA 5, HBD 2, PSA 97.4, QED 0.5
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(N(CCCO)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: UKOXIRMIMDMSMA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain assessed as inhibition constant by competition binding assay
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 465.64, ALogP 4.62, HBA 5, HBD 1, PSA 56.25, QED 0.59
Compound (SMILES): Cc1[nH]c(=O)c(CNC(=O)c2cc(-c3cn(C)c(=O)c4[nH]ccc34)cc3c2ccn3CC2CCCCC2)c2c1CCCC2
InChIKey: DHXDHFAHLNSDDF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) by radiometric assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 577.73, ALogP 5.87, HBA 5, HBD 3, PSA 104.68, QED 0.23
Compound (SMILES): CS(=O)(=O)Nc1cccc2ccc(C(=O)O)nc12
InChIKey: SVKQXDHXQSILJA-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 266.28, ALogP 1.3, HBA 4, HBD 2, PSA 96.36, QED 0.87
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)N1CCCC1
InChIKey: TWPIFDUMKLRDSS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Radioligand Displacement Assay: Measuring its tissue levels 1 hour after administration of 10 mg/kg to mice, plasma levels were comparable after oral or i.p. administration (indicating good oral bioavailability), and brain tissue level was <2% of plasma level, indicating low brain penetrance/peripheral selectivity. 1 h after oral administration of compound 2 at 10 mg/kg dose in mice, the metabolite generation in plasma was monitored by LC-MS/MS. As expected, this compound underwent in vivo metabolism to liberate the amidine moiety and a metabolite (structure 41V in the FIG. 1). Besides CB1R antagonism, both intact compound and its metabolically cleaved amidine moiety were able to inhibit iNOS activity about 48% and 37% at 1 μM concentration in lung homogenates from LPS-treated mouse (FIG. 4). Mice with diet-induced obesity (DIO) mice were orally treated for 14 days with the compound 2 (10 mg/kg/day).
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 569.52, ALogP 4.95, HBA 3, HBD 1, PSA 103.72, QED 0.35
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(CCC(C)C)c(=O)c2cc1F
InChIKey: GUBLYVCSLWIUJR-NTCAYCPXSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-biotin-labeled duplex forked-DNA as substrate incubated for 10 mins followed by substrate addition measured after 30 mins in presence of ATP by electrophoretic mobility shift assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 506.71, ALogP 7.02, HBA 5, HBD 1, PSA 50.16, QED 0.25
Compound (SMILES): c1nn(C2CCOCC2)cc1Nc1ncc2nnn(-c3ccc4cn[nH]c4c3)c2n1
InChIKey: CFNFLNGJQOHNPR-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of human GCN2 (unknown origin)
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 402.42, ALogP 2.38, HBA 10, HBD 2, PSA 124.25, QED 0.47
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1
InChIKey: RXENMVDAMFHABF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 9681 nM (pChEMBL 5.010000228881836)
Descriptors: MW 582.73, ALogP 4.46, HBA 10, HBD 2, PSA 116.24, QED 0.31
Compound (SMILES): C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC[N+](C)(C)C.[I-]
InChIKey: IERIWXSFDBXCKC-NTISSMGPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate and measured for 60 secs by Ellman's method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 396.51, ALogP 2.74, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): COCCOc1ccc(-c2cc3c(N(C)Cc4ccccc4)ncnc3[nH]2)cc1
InChIKey: YERPHLXVKKTPGK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (530 to 910 residues) (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.47, ALogP 4.29, HBA 5, HBD 1, PSA 63.27, QED 0.46
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccc(OCCC[N+](C)(C)Cc5ccccc5)cc4C3)ccc2O)cc1C.O=C([O-])C(F)(F)F
InChIKey: PORQFFGHTQUJHU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity HSP90alpha (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 567.78, ALogP 7.36, HBA 4, HBD 1, PSA 49.77, QED 0.16
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cn2)nc1-c1ccc2ncsc2c1
InChIKey: RFTVTPBEBKDYNE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.64, ALogP 4.89, HBA 9, HBD 1, PSA 113.44, QED 0.4
Compound (SMILES): CCOCCOc1ccc(-c2ncc[nH]2)cc1NC(=O)C#Cc1cccc(OC)c1
InChIKey: BQYVIYBBGCUYOJ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 15.52 nM (pChEMBL 7.809999942779541)
Descriptors: MW 405.45, ALogP 3.49, HBA 5, HBD 2, PSA 85.47, QED 0.44
Compound (SMILES): O=C(NCc1cn2cc(CNCc3cccc(C4CC4)c3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: XRLVZLPFIRCMSI-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 478.56, ALogP 3.44, HBA 7, HBD 2, PSA 92.8, QED 0.36
Compound (SMILES): COc1nc(NC(=O)c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNCCO)cc3Cl)c2Cl)ccc1CNCCO
InChIKey: SAXDNLYIWVGZDG-NDEPHWFRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 682.61, ALogP 4.95, HBA 10, HBD 5, PSA 147.09, QED 0.11
Compound (SMILES): C#C[C@H](COCc1cccc(C(=O)O)c1)NC(=O)[C@H](Cc1cccc(C)c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PPZNMKDGJFVZBH-ZWXJPIIXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Reversible inhibition of human cathepsin B using Z-RR-AMC as substrate assessed as inhibition constant preincubated for 20 mins followed by pre-activated enzyme addition and measured after 15 mins by fluorescence based microplate reader analysis
Measurement: Ki = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 560.65, ALogP 5.04, HBA 4, HBD 3, PSA 104.73, QED 0.21
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: YOTHJPUIPYRPFD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.41, ALogP 5.08, HBA 4, HBD 2, PSA 81.33, QED 0.39
Compound (SMILES): COc1ccc2c(c1)N(CCC/C=C/c1cccc3c1N[C@@H](C)C(=O)N3)CCC2
InChIKey: JNZGQYRALRQXFZ-AUNFYEFLSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CBP bromodomain (unknown origin) assessed as dissociation constant
Measurement: Kd = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 391.51, ALogP 4.69, HBA 4, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): CCOC(=O)C1Cc2nc(-c3ccc4c(c3)OCO4)n(-c3ccnc(N[C@H]4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: RKBAKKFIGMZCDD-GGYWPGCISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 530.59, ALogP 2.76, HBA 10, HBD 1, PSA 120.7, QED 0.46
Compound (SMILES): O=c1c2c(O)c(O)c(O)cc2nc(-c2ccccc2)n1-c1cccc(F)c1
InChIKey: HZEOPBMLCXJSCK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 364.33, ALogP 3.31, HBA 6, HBD 3, PSA 95.58, QED 0.47
Compound (SMILES): CCCOc1cc2c(C(=O)N3CCC(F)CC3)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC
InChIKey: JUJVFPWZNWAYCJ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 481.57, ALogP 4.43, HBA 6, HBD 0, PSA 64.01, QED 0.5
Compound (SMILES): CCOc1cc(F)c2c(-c3ccc(C(=O)O)c(C4CCCC4)c3)ncnc2c1
InChIKey: VAYOUJHNIZVWCA-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of CaMKK2 (161 to 449 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) star cells incubated for 20 mins in presence of kinase tracer 236 by TR-FRET
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 380.42, ALogP 5.19, HBA 4, HBD 1, PSA 72.31, QED 0.66
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]nc(-c4cc(F)cc(NC(=O)Nc5ccnnc5)c4)c3c2)c1
InChIKey: CDOBJXLIXRQMSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 503.52, ALogP 4.27, HBA 7, HBD 3, PSA 142.62, QED 0.33
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(Cl)cc2)C[C@@H]1F
InChIKey: YGOMDEPURZKKQR-ZWKOTPCHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 115.5 nM (pChEMBL 6.940000057220459)
Descriptors: MW 415.9, ALogP 3.6, HBA 4, HBD 3, PSA 73.05, QED 0.59
Compound (SMILES): COc1cc(OCCNCCCF)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F
InChIKey: OXMZHZIRZGMBCB-WGDIFIGCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 475.56, ALogP 5.11, HBA 4, HBD 2, PSA 49.52, QED 0.38
Compound (SMILES): CNc1nc(=O)c(-c2ccccc2C(C)C)c2cc(C(F)(F)F)ccn12
InChIKey: VNVJHKZWHDDONJ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by colorimetric assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 361.37, ALogP 4.55, HBA 4, HBD 1, PSA 46.4, QED 0.74
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)nc3OC)c12
InChIKey: HNQZUEKYIIHLCQ-SFHVURJKSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 18 hrs by QUANTI-Blue reagent based SEAP reporter assay
Measurement: EC50 = 1728 nM (pChEMBL 5.760000228881836)
Descriptors: MW 484.61, ALogP 2.09, HBA 11, HBD 4, PSA 145.26, QED 0.3
Compound (SMILES): CC(C)c1nn(Cc2nnc(-c3cc(C(F)(F)F)cnc3Cl)o2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: ZFLLHFVEDJVKCW-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 529.33, ALogP 5.65, HBA 9, HBD 0, PSA 91.11, QED 0.28
Compound (SMILES): Cn1cc(F)c2cc(CNC(=O)N3CC(COc4ccc(C(F)(F)F)nc4)C3)ccc21
InChIKey: DDYKJNWWJJGNOB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 436.41, ALogP 3.95, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): CCn1ncc2c(NC(P(=O)(O)O)P(=O)(O)O)nc(-c3cccc(C(=O)Nc4ccc(OC)c(F)c4)c3)nc21
InChIKey: GMFDTHYVDRWWRW-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of N-terminal His6 tagged human GGPPS expressed in Escherichia coli BL21(DE3) cells in presence of FPP and [14C]IPP by scintillation counting analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 580.41, ALogP 2.96, HBA 9, HBD 6, PSA 209.02, QED 0.16
Compound (SMILES): C=CC(=O)N1CCC(c2cc3c(Oc4ccc(NC(=O)NC5CC5)c(Cl)c4)ccnc3cc2OC)CC1
InChIKey: RJOWKASSFBQDER-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) incubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 521.02, ALogP 5.87, HBA 5, HBD 2, PSA 92.79, QED 0.38
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)C3CCOCC3)C2)cn(C)c1=O
InChIKey: IUKRPJIDHSVQSW-LJQANCHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 448.57, ALogP 3.38, HBA 6, HBD 0, PSA 69.36, QED 0.61
Compound (SMILES): CN(C)C(=O)c1ccc2c(C(=O)N(C)C)cc(S(=O)(=O)[O-])c-2cc1.[Na+]
InChIKey: OHSMCBIFNUWUPZ-UHFFFAOYSA-M
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as reduction in orexin-A induced calcium level at 10 uM incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.4, ALogP 1.44, HBA 4, HBD 1, PSA 94.99, QED 0.85
Compound (SMILES): Cn1ncc2c(NC3CC4(CC(O)C4)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: ZHINLWPYLVSINL-NKUFWVAESA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 393.5, ALogP 2.19, HBA 8, HBD 4, PSA 113.91, QED 0.51
Compound (SMILES): COc1cc(-n2cnc3cc(N4CCOCC4)ccc32)cc(OC)c1C(=O)NCC(F)(F)F
InChIKey: RJLWSBWYWAAETQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of N-terminal GST-tagged wild type human SIK1 (1 to 783 residues) expressed in baculovirus-infected Sf21 cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 464.44, ALogP 3.17, HBA 7, HBD 1, PSA 77.85, QED 0.6
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1nccs1)c1nnc(C)n1-2
InChIKey: KJELUAWXBXCFLU-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 483.02, ALogP 5.28, HBA 8, HBD 1, PSA 85.06, QED 0.43
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)[C@H](F)[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: MNNVXLLCYGGFOQ-VNYTWHDVSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B (1 to 104 residues)/Elongin C (17 to 112 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as dissociation constant by ITC analysis
Measurement: Kd = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 490.6, ALogP 2.2, HBA 6, HBD 3, PSA 111.63, QED 0.57
Compound (SMILES): O=C(NCc1csc(NS(=O)(=O)C2CC2)n1)c1ccc(-c2cccnc2)cc1
InChIKey: JYOAESUVMCRCLN-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 414.51, ALogP 3.04, HBA 6, HBD 2, PSA 101.05, QED 0.62
Compound (SMILES): O=C(Nc1cccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c1)c1ccc(C(=O)Nc2cccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)c2)cc1
InChIKey: UHRNZQCNGDYVDZ-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin)
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 676.59, ALogP 6.57, HBA 8, HBD 6, PSA 225.86, QED 0.08
Compound (SMILES): O=C(Cc1csc(NC(=O)CSc2nc3nccnc3c(=O)n2CCc2ccccc2)n1)NCc1ccccc1
InChIKey: MCHVNTRFVUZRKM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 571.69, ALogP 3.48, HBA 10, HBD 2, PSA 131.76, QED 0.18
Compound (SMILES): O=C(c1cccc(CNc2n[nH]c3ccccc23)c1)N1CCN(C(=O)c2cc(C(F)(F)F)ccc2F)CC1
InChIKey: TYXRUUASBLANFA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 8207 nM (pChEMBL 5.090000152587891)
Descriptors: MW 525.51, ALogP 4.93, HBA 4, HBD 2, PSA 81.33, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4[nH]nc(-c5cc(F)cc(NC(=O)Nc6cncnc6)c5)c4c3)cc2)CC1
InChIKey: VNDQOICUOQTKSR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 523.58, ALogP 4.62, HBA 7, HBD 3, PSA 114.96, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3cccc(N)c3)c2)c(Cl)c1
InChIKey: IOYODONJIAXEBI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of USP28 (149 to 703 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using Ub-AMC as substrate by fluorescence based analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 435.33, ALogP 4.9, HBA 4, HBD 2, PSA 89.26, QED 0.57
Compound (SMILES): COc1cncc(-c2c[nH]c3ncc(NCc4cc(F)cc(F)c4)cc23)c1
InChIKey: WBRWZLZEWWHLAK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 366.37, ALogP 4.52, HBA 4, HBD 2, PSA 62.83, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: PQZUNLQJGOTZJN-VMHNBKRWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal His tagged recombinant human PTP1B expressed in Escherichia coli using pNPP as substrate assessed as substrate hydrolysis
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1727.13
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C(C)(C)F)on1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIKey: GJTAZCXCGFHKCN-IHRRRGAJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CL protease using Dabcyl-TSAVLQSGFRK-Glu-EDANS fluorogenic peptide as substrate pre-incubated for 30 mins followed by substrate addition measured for 10 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 522.5, ALogP 2.14, HBA 7, HBD 3, PSA 139.63, QED 0.36
Compound (SMILES): O=C(c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1F)N1CCN(C2CCCC2)C(=O)C1
InChIKey: GMJHIXVSXIAXBU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 464.5, ALogP 2.1, HBA 5, HBD 1, PSA 95.48, QED 0.64
Compound (SMILES): O=c1cc(OCCCNC2CCN(Cc3ccccc3)CC2)c2ccc(-c3ccncc3)cc2o1
InChIKey: WNFTUZGKFIWNNI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 469.59, ALogP 4.88, HBA 6, HBD 1, PSA 67.6, QED 0.28
Compound (SMILES): COC(=O)CCCC(=O)N(c1ccc(Cl)cc1)C(C(=O)c1ccc(Cl)cc1)c1ccc(F)cc1Cl
InChIKey: MJXDQMPONCTWAM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 536.81, ALogP 7.09, HBA 4, HBD 0, PSA 63.68, QED 0.22
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c3ccccc23)c1
InChIKey: LLYJCOYTQGYKGO-FIBGUPNXSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH by colorimetric assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 387.44, ALogP 5.02, HBA 3, HBD 2, PSA 75.63, QED 0.64
Compound (SMILES): COc1cc(F)c(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)n[nH]2)c(F)c1
InChIKey: XYNCUSZGIFSIDJ-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.33, ALogP 3.49, HBA 4, HBD 3, PSA 95.69, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(C(=O)N[C@H]3CCCN(C)C3)nn2C)cc1
InChIKey: TVFQVBXCEQVUCF-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3/beta4 nAChR expressed in HEK293 cells assessed as nicotine-induced intracellular calcium release incubated for 15 mins by FLIPR analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.42, ALogP 1.92, HBA 5, HBD 1, PSA 59.39, QED 0.93
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)cc4Cl)CC3)ncnc12
InChIKey: CBXIHNDGDNUJHG-AWEZNQCLSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 500.48, ALogP 4.11, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): O=C(NO)c1noc(COc2ccc(-c3ccccc3)cc2)n1
InChIKey: XNXQCGZNXPPTAZ-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of recombinant human aSMase (62 to 628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 311.3, ALogP 2.43, HBA 6, HBD 2, PSA 97.48, QED 0.55
Compound (SMILES): C=C1CC[C@@](C)([C@H](C)CC(=O)[C@H]2[C@H]3C[C@@H]4[C@@]5(C)CCC[C@@](C)(C(=O)O)[C@@H]5CC[C@]45C(OC(=O)[C@]25C)C3=C(C)C)[C@@]12CCC1=C2CC[C@H]2C(C)(C)C(=O)CC[C@]12C
InChIKey: ANUKJVDYLRBBRS-RDRZHMNJSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ACL (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 767.1, ALogP 11.03, HBA 5, HBD 1, PSA 97.74, QED 0.22
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(CO)(CO)CO)cc2Cl)cccc1-c1cccc2c(Oc3cc(OCc4cccc(C#N)c4)c(CNC(CO)(CO)CO)cc3Cl)ncnc12
InChIKey: LXXQRDPRQRHFEX-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 interaction (unknown origin) incubated for 60 min by HTRF assay
Measurement: IC50 = 25.31 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1015.95
Compound (SMILES): CC(=O)CC(O)(CC(=O)O)C(=O)O.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: QSGMXRLWNYCJPN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 by fluorescence based assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 664.74
Compound (SMILES): Cc1sc([Se]c2sc(C)c(-c3cccc(Br)c3)c2C(=O)NC(CO)C(=O)N2CCCC2)c(C(=O)NC(CO)C(=O)N2CCCC2)c1-c1cccc(Br)c1
InChIKey: TWKFVCXLFZPWDA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly E4Y1 and ATP as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 94.44 nM (pChEMBL 7.03000020980835)
Descriptors: MW 951.66
Compound (SMILES): CC(C)C1NC(=O)C=C1NCCN1CCN(Cc2ccccc2)CC1
InChIKey: UFWMKYNUKHZRAQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 342.49, ALogP 1.43, HBA 4, HBD 2, PSA 47.61, QED 0.79
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCCCOC(=O)CC(=O)Cc1ccccc1Oc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: OOTJGEORJHEDLJ-MHZLTWQESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 599.57, ALogP 4.91, HBA 9, HBD 3, PSA 171.68, QED 0.08
Compound (SMILES): CN1CCN(c2ncnc3nn(-c4ccc(C(F)(F)F)cc4)cc23)C[C@H]1C(=O)NCc1ccc2sccc2c1
InChIKey: ZXBNPADWSUISJZ-QFIPXVFZSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 551.6, ALogP 4.49, HBA 8, HBD 1, PSA 79.18, QED 0.35
Compound (SMILES): COc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)oc2c1
InChIKey: SAWSPRXEZZIJDP-HAVVHWLPSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 measured after 60 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.93, ALogP 2.53, HBA 7, HBD 1, PSA 112.65, QED 0.46