lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)c1
InChIKey: VOLGWDOXXJWJKL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 18360 nM (pChEMBL 4.739999771118164)
Descriptors: MW 518.58, ALogP 6.27, HBA 5, HBD 4, PSA 117.15, QED 0.2
Compound (SMILES): CC(C)(O)c1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)o1
InChIKey: ROWBZVZYNJNHTM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 404.49, ALogP 2.99, HBA 5, HBD 3, PSA 108.64, QED 0.73
Compound (SMILES): CSc1ccccc1[C@H]1CCCN1C(=O)CN1C(=O)N(Cc2cnc(N)c(Cl)c2)C/C1=N\NC(C)=O
InChIKey: PLUXZIOWDXDSSF-KOZAYMPMSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human full length N-terminal CypA (1 to 165 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 530.05, ALogP 3.09, HBA 7, HBD 2, PSA 124.23, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3)COCC5)CC2)cn1
InChIKey: ANTCKLWOWSNZAT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG transfected in CHO cells by electrophysiology
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 433.51, ALogP 1.68, HBA 6, HBD 2, PSA 90.56, QED 0.65
Compound (SMILES): COC1=C(N)C(=O)c2nc(-c3cnc(C(F)(F)F)nc3)ccc2C1=O
InChIKey: JEGFQSUPUZYEFP-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TGase 2 (unknown origin) activity assessed as incorporation of BAPA into fibrinogen array measured after 30 mins based high-throughput on-chip TGase2 activity assay
Measurement: IC50 = 94090 nM (pChEMBL 4.03000020980835)
Descriptors: MW 350.26, ALogP 1.75, HBA 7, HBD 1, PSA 108.06, QED 0.88
Compound (SMILES): CCCn1cc(-n2c(C)c(C(=O)Nc3ccc(C(=O)O)cc3)c3cc(OC)ccc32)cn1
InChIKey: WQYPPYNQJADYBA-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 398.4 nM (pChEMBL 6.400000095367432)
Descriptors: MW 432.48, ALogP 4.5, HBA 6, HBD 2, PSA 98.38, QED 0.45
Compound (SMILES): O=C(O)C(Cc1ccccc1)(OCc1n[nH]c2cc(-c3n[nH]c4ncc(Cl)cc34)ccc12)C(=O)O
InChIKey: FKOOMEXETWUQME-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human MDA-MB-231 cells by malachite green phosphate assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 491.89, ALogP 3.82, HBA 6, HBD 4, PSA 154.08, QED 0.24
Compound (SMILES): CCCn1cc(-n2c(C3CC3)c(C(=O)Nc3cccc(C(=O)NO)c3)c3cc(OC)ccc32)cn1
InChIKey: UTHZLURDFWQYBC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate pre-incubated with compound for 20 min followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 473.53, ALogP 4.49, HBA 7, HBD 3, PSA 110.41, QED 0.26
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2ccc[nH]2)CC1c1cc2ccccc2nc1Cl
InChIKey: VTMQHGVLRDYUAN-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 = 248.6 nM (pChEMBL 6.599999904632568)
Descriptors: MW 396.83, ALogP 3.76, HBA 4, HBD 2, PSA 98.65, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)n3cncn3)cc2)CC1
InChIKey: WRTKTSFPDBTDHB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human COLO 205 cells by Cell based AKR activity assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 427.49, ALogP 1.49, HBA 8, HBD 0, PSA 97.63, QED 0.61
Compound (SMILES): Cn1cc(-c2cc([C@@H](N)NC(=O)c3ccccc3CCC(=O)NNC(=O)[C@H]3O[C@@H]3C(=O)O)c3ccccc3n2)cn1
InChIKey: ANYLPHMQKAULNM-SDHOMARFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro using Z-RLRGG-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 557.57, ALogP 0.95, HBA 9, HBD 5, PSA 193.86, QED 0.11
Compound (SMILES): CCCCOc1ccc(CC/C=C2\NC(=O)N(CCN)C2=O)cc1
InChIKey: PBCNFMJPDTZOQX-SOFYXZRVSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin)
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 331.42, ALogP 2.19, HBA 4, HBD 2, PSA 84.66, QED 0.41
Compound (SMILES): CC[C@H]1CC[C@H](c2ccc(C(=O)N3CCN(CCNc4ccnc5[nH]c(-c6ccc(C)cc6-c6ccccc6)cc45)CC3)cc2)CC1
InChIKey: SHCQWUCHTHFWJY-YALZGCRRSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 17410 nM (pChEMBL 4.760000228881836)
Descriptors: MW 625.86, ALogP 8.76, HBA 4, HBD 2, PSA 64.26, QED 0.17
Compound (SMILES): CCCn1cc(-n2nc(C(=O)Nc3ccccc3C(=O)O)c3c2C(=O)N(c2ccccc2)CC3)cn1
InChIKey: HOSYLRGAEXDEHQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 484.52, ALogP 3.63, HBA 7, HBD 2, PSA 122.35, QED 0.41
Compound (SMILES): COc1ccc(C)cc1[C@]1(C(=O)NS(=O)(=O)c2cccc3nc(C)ccc23)C[C@@H](c2ccccc2)CO1
InChIKey: ILQPLXMPYBURHT-MNNSJKJDSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 516.62, ALogP 4.76, HBA 6, HBD 1, PSA 94.59, QED 0.4
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)c(OC3CCN(C)CC3)c2)c(Cl)c1Cl
InChIKey: LZKYWEGKUWMHDR-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-alpha using supercoiled pNO1 plasmid as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.32, ALogP 3.45, HBA 4, HBD 3, PSA 100.45, QED 0.68
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C(C=O)=C[C@@](C)(COC(=O)c6ccc(F)cc6)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: CJJHRDZIKJDVFG-IMHFJOOTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 = 71910 nM (pChEMBL 4.139999866485596)
Descriptors: MW 606.78, ALogP 7.16, HBA 5, HBD 2, PSA 100.9, QED 0.21
Compound (SMILES): CCC1(F)CN(C(=O)Cn2cnc3sc(C)c(-c4cccc(Br)c4)c3c2=O)C1
InChIKey: ZWFRGRUURLSVCC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 464.36, ALogP 4.16, HBA 5, HBD 0, PSA 55.2, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1cc(C(=O)c2ccccc2)n2cccc2c1
InChIKey: XSMHHVFLOMVAOP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Inhibition of TRPM2 channel (unknown origin) in doxycycline-inducible human HEK-293T cells assessed as inhibition of ADPR activated current by measuring inhibition rate at +80 mV to -80 mV at 1 uM by whole-cell patch clamp electrophysiology relative to control
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 320.39, ALogP 3.65, HBA 3, HBD 0, PSA 41.79, QED 0.67
Compound (SMILES): COc1ccccc1-c1nccc(COc2ccc3cc2C[C@H](C(=O)O)Oc2ncnc4sc(-c5ccc(F)cc5)c(c24)-c2ccc(c(Cl)c2C)CN(CCN2CCN(C)CC2)CO3)n1
InChIKey: PHWHANXTDBBSNS-VQJSHJPSSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to BCL-2 (unknown origin) as assessed as inhibition constant
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 916.48, ALogP 8.64, HBA 13, HBD 1, PSA 135.5, QED 0.14
Compound (SMILES): COc1cc(F)ccc1Oc1nccnc1C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIKey: ZUFROFQYUVIOIH-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 with resting membrane potential at half inactivated state by PatchXpress high-throughput electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.42, ALogP 3.07, HBA 7, HBD 1, PSA 107.48, QED 0.66
Compound (SMILES): NC(=O)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCNC(=O)c6nccs6)CC5)C4)ccc23)c1
InChIKey: WGAPRVGKQSZMQX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 689.28, ALogP 5.41, HBA 8, HBD 3, PSA 131.58, QED 0.2
Compound (SMILES): Cc1ccc(N2CCN(c3ncnc4sc5c(c34)CCNC5)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: AZWXAAOHZGXDPP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant N-terminal his-6 tagged human CK2alpha extracted from Escherichia coli C41 (DE3) cells using H-RRRDDDSDDD-NH2 as substrate incubated for 10 mins in presence of ATP by radiometric kinase assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 365.51, ALogP 2.97, HBA 6, HBD 1, PSA 44.29, QED 0.76
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: MAHGILUQSRQUDZ-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 380.85, ALogP 5.86, HBA 4, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): CCCNNC(=O)CCCCn1c2cc3c(cc2c2[nH]c(=O)c4ccccc4c21)OCO3
InChIKey: YVQTUJURYNURET-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 434.5, ALogP 3.57, HBA 6, HBD 3, PSA 97.38, QED 0.29
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)N(CC3CCCCC3)C2=O)cc1
InChIKey: CNBCHLPMNCKSJK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 1963 nM (pChEMBL 5.710000038146973)
Descriptors: MW 390.48, ALogP 4.47, HBA 4, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): [2H]C([2H])(Sc1nnc(-c2cnc(NC[C@@H](C)O)cn2)s1)c1c(Cl)cccc1Cl
InChIKey: XPQKPOPHNKADDB-MWRPJYTPSA-N
Target: Piezo-type mechanosensitive ion channel component 1 (SINGLE PROTEIN), Mus musculus
UniProt: E2JF22
Assay: Agonist activity at Piezo1 in mouse C3H 10T1/2 cells assessed as influx of calcium ions incubated for 2 hrs by Cal-bryte 520 AM dye based analysis
Measurement: EC50 = 44230 nM (pChEMBL 4.349999904632568)
Descriptors: MW 428.37, ALogP 4.39, HBA 8, HBD 2, PSA 83.82, QED 0.54
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc3cc[n+](Cc4ccc(C)cc4)cc3[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.[Br-]
InChIKey: ZDEBWHAQMAHSDX-QFGOQXSRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells assessed as inhibition of tail current measured at holding potential of -80 mV by automated patch clamp analysis
Measurement: IC50 = 71460 nM (pChEMBL 4.150000095367432)
Descriptors: MW 616.85, ALogP 6.21, HBA 6, HBD 2, PSA 96.16, QED 0.14
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c(C(N)=O)c3cnccn23)cc1
InChIKey: UWOBPMVMWQVJPX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 489.54, ALogP 5.39, HBA 6, HBD 2, PSA 111.61, QED 0.3
Compound (SMILES): O=C(CN1C(=O)c2cccnc2C1=O)Nc1cc(Cl)cc(Br)c1
InChIKey: WPHIWUDKBHBCFG-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS using ATP,GTP and dsDNA as substrate incubated for 3 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 394.61, ALogP 2.73, HBA 4, HBD 1, PSA 79.37, QED 0.81
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C#N)c3)CC2)ncc1CO
InChIKey: ZPIHMXCVKGVWIA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 544.66, ALogP 5.86, HBA 8, HBD 2, PSA 118.09, QED 0.28
Compound (SMILES): CC(C)CCCc1cc2c(F)c(N3CC(=O)NS3(=O)=O)c(O)cc2n(C)c1=O
InChIKey: WVQFOVWQPCBTCT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 411.46, ALogP 1.54, HBA 6, HBD 2, PSA 108.71, QED 0.78
Compound (SMILES): CC(C)=CCn1c2ccccc2c2cc(C(=O)NCc3ccccn3)ncc21
InChIKey: KDTOMYDXKVHYAN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 = 16950 nM (pChEMBL 4.769999980926514)
Descriptors: MW 370.46, ALogP 4.48, HBA 4, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn3c(NCCOCCO)cc(-c4ccccc4)nc23)cc1
InChIKey: BDKUIWYEXBFWKC-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 1814 nM (pChEMBL 5.739999771118164)
Descriptors: MW 452.54, ALogP 2.89, HBA 8, HBD 2, PSA 105.82, QED 0.38
Compound (SMILES): COc1cc(Cl)c2nc(-c3cc(C)cc4cnc(OCC(C)C)nc34)sc2c1
InChIKey: FEOCYVSFUPOQHG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.93, ALogP 5.91, HBA 6, HBD 0, PSA 57.13, QED 0.41
Compound (SMILES): CCCNC(=O)c1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIKey: MIXKURGYHPUCQG-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 extracted from HEK293F cell membrane incubated for 1 hr in presence of NADPH by amplex red/horseradish peroxidase staining based clariostar-plate reader analysis
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 445.51, ALogP 3.7, HBA 9, HBD 1, PSA 111.62, QED 0.38
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccccc3C(F)(F)F)SC2=S)cc1
InChIKey: AYWMAOBDHZWFAG-GDNBJRDFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 395.43, ALogP 5.12, HBA 4, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): CC(Nc1cccc2c(C3CCCCC3)c(C#N)c(=O)n(Cc3ccccc3)c12)c1ccccn1
InChIKey: AFNJKPODEXAYDT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin) using FAM-cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 462.6, ALogP 6.54, HBA 5, HBD 1, PSA 70.71, QED 0.35
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](CN2CCOCC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc([C@H]3CC[C@H](CN4CCC(c5ccc6c(c5)-n5c(nc(=O)c7c(Cl)cccc75)C65CCCCC5)CC4)CC3)nn2)C(C)(C)C)cc1
InChIKey: BVUYRGJLEBFFDR-ORLXDOOTSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of human SMARCA2 by TR-FRET assay
Measurement: IC50 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1095.86
Compound (SMILES): CCOC(=O)C(c1ccccc1)N(C)C1CCN(CCc2ccccc2)CC1
InChIKey: YDLMIPNRXOENSI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-PTZ from S1R (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 380.53, ALogP 3.93, HBA 4, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): O=c1c2cc(Cl)ccc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: KEORYVCXMCQIOM-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 498.75, ALogP 5.29, HBA 5, HBD 1, PSA 81.06, QED 0.39
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)CCCCC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)cc2OC)ncc1Cl
InChIKey: YMVDKUFJKAKGMV-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of Pyk2 kinase (unknown origin) by bioluminescent ADP-Glo kinase assay
Measurement: IC50 = 44.69 nM (pChEMBL 7.349999904632568)
Descriptors: MW 758.06, ALogP 3.38, HBA 11, HBD 10, PSA 281.66, QED 0.07
Compound (SMILES): Cc1ccc(-c2cc3c(NCC4CCN(C(=O)C5CCCC5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: DOLTZNYSHMWKPL-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 37130 nM (pChEMBL 4.429999828338623)
Descriptors: MW 492.67, ALogP 7.05, HBA 3, HBD 2, PSA 61.02, QED 0.3
Compound (SMILES): CC(C)COc1cccc(-c2ccc3nc4c(c(N)c3c2)CCCC4)c1
InChIKey: BMMBDSQDOYDNCG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using ATC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 346.47, ALogP 5.4, HBA 3, HBD 1, PSA 48.14, QED 0.69
Compound (SMILES): [2H]c1cc(-n2c(-c3cc(Oc4nc(F)ccc4F)ccc3F)nc3c2CN(C(=O)C=C)C3)ncn1
InChIKey: MMOYRTXNKSHSMZ-BNEYPBHNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 464.41, ALogP 3.96, HBA 7, HBD 0, PSA 86.03, QED 0.33
Compound (SMILES): Cc1cc(N2CCOCC2)ccn1
InChIKey: QDAQXSNJXIDHQJ-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant human ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 178.24, ALogP 1.23, HBA 3, HBD 0, PSA 25.36, QED 0.65
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: IAGLNMAIIBVBIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 80350 nM (pChEMBL 4.090000152587891)
Descriptors: MW 565.96, ALogP 5.51, HBA 6, HBD 3, PSA 128.34, QED 0.28
Compound (SMILES): CC[C@H](C(=O)Nc1cc(NC2COC2)ccc1C)n1cc(Br)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: JYSHIHOSGWTJAW-XMMPIXPASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease extracted from Escherichia coli BL21 (DE3) Rosetta cells using DabcylKNSTLQSGLRKE-Edan as substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 584.52, ALogP 6.29, HBA 7, HBD 2, PSA 81.07, QED 0.23
Compound (SMILES): COc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccc3nc(C)sc3c2)c1
InChIKey: UOYLNFVHPQWASH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 434.53, ALogP 3.46, HBA 8, HBD 0, PSA 76.38, QED 0.48
Compound (SMILES): Cn1c(=O)n(C)c2cc(-n3cc(C(N)=O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIKey: XPURONDYCHNZEL-QGZVFWFLSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 499.45, ALogP 1.84, HBA 8, HBD 1, PSA 114.02, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2ncc(C(=O)NCCN3CCOCC3)s2)cc1
InChIKey: LEFUPBZGIACZFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA I assessed as inhibition constant
Measurement: Ki = 45.93 nM (pChEMBL 7.340000152587891)
Descriptors: MW 439.52, ALogP 0.1, HBA 8, HBD 3, PSA 143.72, QED 0.56
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(C(=O)NCc3ccc(F)cc3F)c2)s1
InChIKey: FTSHIKOIXQRQIJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 487.57, ALogP 5.85, HBA 5, HBD 2, PSA 80.32, QED 0.35
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3nccc4ccccc34)n2)cc1
InChIKey: ZNZXNJNGCIVVJB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 439.4, ALogP 4.94, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): COC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OPCYTHXHBKBLHM-PDFPIHHASA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 423.55, ALogP 4.43, HBA 5, HBD 0, PSA 84.23, QED 0.61
Compound (SMILES): O=c1cccccc1OCc1ccccc1[N+](=O)[O-]
InChIKey: GUHSTALJCPCBCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 257.25, ALogP 2.53, HBA 4, HBD 0, PSA 69.44, QED 0.62
Compound (SMILES): O=C(/C=C/c1c(Cl)c(O)c(O)c(O)c1Cl)c1cccs1
InChIKey: ZLRFZADPRBYYHD-ONEGZZNKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro using DabcylKNSTLQSGLRK-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 215.6 nM (pChEMBL 6.670000076293945)
Descriptors: MW 331.18, ALogP 4.07, HBA 5, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C)c2-c2ccc(C#N)c(F)c2)c(F)c1F
InChIKey: RZXIQAUCSFRCTD-SFHVURJKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 475.52, ALogP 5.04, HBA 5, HBD 1, PSA 70.87, QED 0.45
Compound (SMILES): C[C@@H]1CN(C(=O)C(=O)Nc2cnc(N)c3cn[nH]c23)[C@@H](c2ccc3scnc3c2)CN1C(=O)C1(C(F)(F)F)CC1
InChIKey: FBLKFAUKDWSARM-SJKOYZFVSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 572.57, ALogP 3.23, HBA 8, HBD 3, PSA 150.2, QED 0.32
Compound (SMILES): CC(C)O[C@@H]1C[C@@H]2CC(=O)N(C)[C@H](Cc3ccc(Cl)cc3Cl)C(=O)NCCCCC/C=C/c3cncc(c3)C(=O)N2C1
InChIKey: FZWHGGCBRSVEIV-STUWAZFESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N/C terminal SARS-CoV-2 main protease extracted from Escherichia coli using EDANS-VNSTLQSGLRK-(Dabcyl)M as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 615.6, ALogP 5.56, HBA 5, HBD 1, PSA 91.84, QED 0.49
Compound (SMILES): Cc1ccc2cc(C3CC(c4ccc(O)cc4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1
InChIKey: HTMNLLVVVVPRMI-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 437.88, ALogP 4.44, HBA 5, HBD 2, PSA 103.09, QED 0.57
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1ccc2[nH]nnc2c1
InChIKey: BIZYKDBAGNADKW-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His-tagged SARS-CoV-2 papain-like protease (PLpro) incubated for 30 mins by FRET assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 316.41, ALogP 4.3, HBA 3, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)c2cccc(-c3ccc(CN4CCOCC4)cc3)c2)cc1
InChIKey: SIFBPOGJJNSTCR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 730.9 nM (pChEMBL 6.139999866485596)
Descriptors: MW 402.49, ALogP 4.45, HBA 4, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncccc3N)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: DQORYILPZSSYPA-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 665.68, ALogP 3.16, HBA 11, HBD 2, PSA 152.98, QED 0.3
Compound (SMILES): COc1cc(CNCCN(C)C)nc(Nc2cccc(-c3ccccc3)c2C)n1
InChIKey: NWGFUQQFGAWOHL-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of C-terminal His-tagged wild-type human VISTA (1 to 194 residues) extracted from Expi293F cells by MST assay
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 391.52, ALogP 3.86, HBA 6, HBD 2, PSA 62.31, QED 0.54
Compound (SMILES): CC(=O)NC(=S)NNC(=O)c1ccc(C2CCCCC2)cc1
InChIKey: SVCCIMIWECBNPL-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase ATP hydrolysis activity using pBR322 DNA as substrate incubated for 30 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 319.43, ALogP 2.39, HBA 3, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): CC1=CCC2CC1C(c1ccc([N+](=O)[O-])cc1)NC2(C)C
InChIKey: VLQCMPZMBMSOCT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 286.38, ALogP 3.99, HBA 3, HBD 1, PSA 55.17, QED 0.51
Compound (SMILES): O=C(O)CCCN(c1ccc(F)cc1)c1ccnc2ccc(C(F)(F)F)cc12
InChIKey: VSQUUDLEVSJLBL-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) expressed in HEK293 cells using 14C-uric acid as substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 392.35, ALogP 5.4, HBA 3, HBD 1, PSA 53.43, QED 0.57
Compound (SMILES): Cc1cc(C(=O)O)[nH]c1-c1ccccc1
InChIKey: LJWNZYKRJQVBPK-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal truncated NDM1 (1 to 49N residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells using FC5 as substrate preincubated for 10 mins followed by substrate addition and measured immediately by fluorescence based analysis
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 201.22, ALogP 2.69, HBA 1, HBD 2, PSA 53.09, QED 0.78
Compound (SMILES): C[C@H](N)C(=O)N1Cc2ccc(-c3cccc(-c4ccccc4)c3C#N)cc2C1.Cl
InChIKey: UIVLVDKXVQSWAA-NTISSMGPSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 367.45, ALogP 4.08, HBA 3, HBD 1, PSA 70.12, QED 0.76
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(Cc4ccccc4)CC3)nc2cc1OCCCN1CCCCC1
InChIKey: MBIZZDYZILKRDE-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Binding affinity to N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys assessed as dissociation constant by ITC analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 629.89, ALogP 5.89, HBA 9, HBD 1, PSA 69.23, QED 0.25
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cccc(C(=O)Nc3cccc(B(O)O)c3)c2)[C@H]1NC(C)=O
InChIKey: SRBSFKKJUDKRDE-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 537.42
Compound (SMILES): CCn1c(NC(C)C)nc(C)c(Cl)c1=O
InChIKey: BBFDEZMVVHHXFP-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of TEV protease cleavable N-terminal His6/Thioredoxin-tagged human recombinant PDE7A1 (47 to 482 residues) expressed in baculovirus-infected Sf21 cells using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 229.71, ALogP 2.05, HBA 4, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): NC(=O)c1cccc(-c2cc(-c3ccc(NCC(=O)N4CCS(=O)(=O)CC4)nc3O[C@H]3CC[C@@H](O)CC3)on2)n1
InChIKey: LLLTWDOPGBUBPQ-CALCHBBNSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 570.63, ALogP 1.25, HBA 11, HBD 3, PSA 190.84, QED 0.35
Compound (SMILES): O=C1CC[C@H](N2Cc3c(ccc4c3OC[C@H]3CNCCN43)C2=O)C(=O)N1
InChIKey: PWSKIUZMQNAFLN-YGRLFVJLSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of GST-tagged wild-type human CRBN incubated for about 3 hrs by HTRF assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 356.38, ALogP -0.38, HBA 6, HBD 2, PSA 90.98, QED 0.67
Compound (SMILES): CC1(CN)CCN(c2nc3ccc(Sc4cccc(NC(=O)c5c(O)nc6ccccn6c5=O)c4Cl)nc3s2)CC1
InChIKey: FSVGBYSTOBYYKN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 608.15, ALogP 5.03, HBA 11, HBD 3, PSA 138.74, QED 0.24
Compound (SMILES): Cc1nc(Nc2ccccc2)c2c(-c3cc(N)nc(N)c3)c[nH]c2n1
InChIKey: MAUCOASIVWEBPB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 331.38, ALogP 3.24, HBA 6, HBD 4, PSA 118.53, QED 0.46
Compound (SMILES): Cc1cncc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCC4)[nH]3)oc12
InChIKey: KFSDEZRBLFRUBC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 538.65, ALogP 6.88, HBA 7, HBD 2, PSA 106.17, QED 0.24
Compound (SMILES): O=C(Cc1ccccn1)Nc1cccc(CC(=O)N2CCC(NC(=O)NCc3ccc(OC(F)(F)F)cc3)CC2)c1
InChIKey: VCOREJMSNMSHDY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 569.58, ALogP 4.19, HBA 5, HBD 3, PSA 112.66, QED 0.36
Compound (SMILES): COCCNC(=O)c1[nH]c2ccc(C#CCN(C)C)cc2c1-c1ccnc(N)n1
InChIKey: NYPBCOGCCYVXRA-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 392.46, ALogP 1.5, HBA 6, HBD 3, PSA 109.16, QED 0.43
Compound (SMILES): COc1ccnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c12
InChIKey: CMDVDQKZWRQICJ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to GST-tagged PKMYT1 (unknown origin) assessed as apparent inhibition constant by morrison equation based analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 325.3, ALogP 2.2, HBA 5, HBD 3, PSA 109.68, QED 0.52
Compound (SMILES): COC(=O)[C@@H](CCC(=O)OC(C)(C)C)NCc1ccc(-c2cccc([C@@H](C)NC(=O)c3cc(N)ccc3C)c2)s1
InChIKey: WIOJTVWUFWTCJJ-FQRUVTKNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS Cov-2 papain-like protease extracted form Escherichia coli Rosetta (DE3) using fluorogenic substrate RLRGG-AMC assessed as inhibition rate by measuring fluorescent signal incubated for 30 mins
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 565.74, ALogP 5.55, HBA 8, HBD 3, PSA 119.75, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(OCc2cn(-c3ccc(-c4ccc(N5C[C@H](CO)OC5=O)cc4F)cc3)nn2)cc1
InChIKey: MYTMDRCBKUAVCZ-OAQYLSRUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 539.55, ALogP 2.62, HBA 9, HBD 2, PSA 149.87, QED 0.35
Compound (SMILES): CNc1ccc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)cc1
InChIKey: UQGMAMMHAPSREH-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 315.38, ALogP 3.92, HBA 4, HBD 3, PSA 79.62, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: JYPYFJXZNMUAMH-SFTDATJTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.49, ALogP 2.69, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): O=c1[nH]ccc(N[C@H]2CC[C@@H](O)CC2)c1-c1nc2ccccc2[nH]1
InChIKey: UYYGBRUFARSFAV-TXEJJXNPSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKalpha (unknown origin)
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.38, ALogP 2.63, HBA 4, HBD 4, PSA 93.8, QED 0.6
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cc(Cl)cs1
InChIKey: GDFHSPHEYAWOQW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.92, ALogP 3.96, HBA 5, HBD 2, PSA 67.15, QED 0.69
Compound (SMILES): CN1CCC(Oc2cc(C(N)=O)ccc2NC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: FURHPVLXIKJKDK-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-alpha using supercoiled pNO1 plasmid as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 2.99, HBA 4, HBD 3, PSA 100.45, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(-c3cc4[nH]nc(NC(=O)C(C)C)c4s3)c2)cc1
InChIKey: RTPJAODEUIDMAJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) pretreated for 10 mins followed by addition of FAM-labeed peptide and ATP as substrate by caliper mobility shift assay
Measurement: IC50 = 92.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 449.54, ALogP 5.54, HBA 5, HBD 4, PSA 108.14, QED 0.31
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(C(C)C)c3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)n1
InChIKey: LFCWRUJQJWKZRY-HSZRJFAPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 528.7, ALogP 5.75, HBA 7, HBD 1, PSA 77.21, QED 0.27
Compound (SMILES): O=c1ccc2cc(COc3ccc(F)cc3)ccc2o1
InChIKey: VTXATHWGDTZTLN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 777.53 nM (pChEMBL 6.110000133514404)
Descriptors: MW 270.26, ALogP 3.51, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CC(C)CCSc1nc(Cc2c(F)cccc2F)cc(=O)[nH]1
InChIKey: RSRIUFCELPSMTO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 324.4, ALogP 3.78, HBA 3, HBD 1, PSA 45.75, QED 0.65
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4cccc(S(=O)(=O)N5CCOCC5)c4)n3)cc21
InChIKey: VOLYAYXWMITTMZ-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 493.59, ALogP 2.93, HBA 7, HBD 2, PSA 113.52, QED 0.56
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cncc3cn[nH]c23)C1
InChIKey: IJIODFAPWBZSJY-YVEFUNNKSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 420.5, ALogP 3.51, HBA 6, HBD 2, PSA 103.87, QED 0.48
Compound (SMILES): O=C(NOC1Cc2ccccc2C1)c1c(-c2ccc3ccccc3c2)nc2occn12
InChIKey: GQVKJYFCIPABTB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 409.45, ALogP 4.58, HBA 5, HBD 1, PSA 68.77, QED 0.44
Compound (SMILES): Clc1ccc(N2CCN(c3ncnc4sc5c(c34)CCNC5)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: PNGGLOCORJMRQJ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant N-terminal his-6 tagged human CK2alpha extracted from Escherichia coli C41 (DE3) cells using H-RRRDDDSDDD-NH2 as substrate incubated for 10 mins in presence of ATP by radiometric kinase assay
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 385.92, ALogP 3.32, HBA 6, HBD 1, PSA 44.29, QED 0.73
Compound (SMILES): Brc1cn[nH]c1-c1ccccc1
InChIKey: ZJFUSLGMGSYTRY-UHFFFAOYSA-N
Target: PC4 and SFRS1-interacting protein (SINGLE PROTEIN), Homo sapiens
UniProt: O75475
Assay: Binding affinity to N-terminal His10-tagged LEDGF/P75 PWWP domain (1 to 110 residues) (unknown origin) expressed in Escherichia coli assessed as dissociation constant incubated for overnight by NMR analysis
Measurement: Kd = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 223.07, ALogP 2.84, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): COc1ccc(-c2cccc(Cn3cc(OC)c(-c4cc(Cl)ccc4-n4cnnn4)cc3=O)c2)cc1
InChIKey: OBZJRHUZFVGFBK-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 499.96, ALogP 4.88, HBA 8, HBD 0, PSA 84.06, QED 0.32
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2cnc3ccccc3n2)c1
InChIKey: VNOFVTCTHILPML-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 399.46, ALogP 2.78, HBA 7, HBD 0, PSA 80.04, QED 0.53
Compound (SMILES): Cc1c(-c2ccc3c(=O)[nH]c4cc(C(C)(C)O)ccc4n23)cccc1N1CC(=O)Nc2c(F)cccc2C1=O
InChIKey: MZHKDPNRVQNSGP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by HTRF analysis
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 524.55, ALogP 4.72, HBA 5, HBD 3, PSA 106.91, QED 0.32
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)NCc3cccc(F)c3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: KXCVBAMJRXIFTH-YPHQRDJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 611.84, ALogP 5.52, HBA 5, HBD 5, PSA 110.02, QED 0.29
Compound (SMILES): [2H]C([2H])([2H])C([2H])([S+]([O-])c1c(F)cccc1Nc1nc(Nc2cc(NC(=O)C=C)c(N(C)CCN(C)C)cc2OC)ncc1Cl)C([2H])([2H])[2H]
InChIKey: SAZIBXZQJWIOKY-JGLGIRSKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by ELISA
Measurement: IC50 = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 604.15, ALogP 5.4, HBA 9, HBD 3, PSA 117.71, QED 0.17