lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)c2cc(-c3cccc(C(F)(F)F)c3)co2)n1
InChIKey: GFKTVMGCVSUDFI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 395.36, ALogP 4.2, HBA 6, HBD 1, PSA 85.09, QED 0.7
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)C2CC2)n1
InChIKey: QBKSQYKKBCLRQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 392.44, ALogP 3.66, HBA 6, HBD 1, PSA 86.84, QED 0.72
Compound (SMILES): CCCc1cc(C(=O)NC2CCOCC2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: IGDANOILSGGXJQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 91.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 386.45, ALogP 1.91, HBA 6, HBD 3, PSA 105.48, QED 0.5
Compound (SMILES): Cc1cc(SCc2nnc(-c3ccc(C(F)(F)F)cc3)s2)ccc1OCC(=O)NC#N
InChIKey: WKRQEZOKYKOYJY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey CV-1 cells using fluorescein-C33 coactivator peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 464.49, ALogP 4.8, HBA 7, HBD 1, PSA 87.9, QED 0.31
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2F)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: DAFOEYAJCQLJKF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 368.37, ALogP 2.75, HBA 5, HBD 3, PSA 96.25, QED 0.48
Compound (SMILES): O=C(Nc1c(Cl)cccc1C(=O)O)c1ccc(-c2cccc3ccccc23)o1
InChIKey: MYOHEEBSPJHODB-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.81, ALogP 5.7, HBA 3, HBD 2, PSA 79.54, QED 0.47
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)N(c1ccncc1)CC21CCN(C)CC1
InChIKey: IYZWUSOUUMYDCN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by automated whole cell patch clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 415.54, ALogP 4.78, HBA 5, HBD 0, PSA 37.83, QED 0.6
Compound (SMILES): COc1cn(Cc2cccc(-c3ccc(F)cc3)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: DEWQMKLZIFWKHQ-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 = 10.1 nM (pChEMBL 8)
Descriptors: MW 487.92, ALogP 5.01, HBA 7, HBD 0, PSA 74.83, QED 0.34
Compound (SMILES): Cc1cccc(CSc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCc2c[nH]cn2)c1
InChIKey: WRALHMITPNUCNH-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST-2A assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 446.56, ALogP 5.06, HBA 5, HBD 2, PSA 75.18, QED 0.33
Compound (SMILES): Fc1cc(C(F)(F)F)ccc1CN(CCCCCCCCNc1ccnc2cc(Cl)ccc12)c1ccc(C(F)(F)F)cc1F
InChIKey: ULVJFCPNNLLXFO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE by DTNB reagent based Ellman's method
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 644.05, ALogP 10.66, HBA 3, HBD 1, PSA 28.16, QED 0.12
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6ccc(Br)cc6Cl)cc5)[nH]c4c3)cc2)CC1
InChIKey: UVVXCJRJVPQQRN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full-length recombinant human PAK4 (1 to 591 residues) expressed in baculovirus expression system by ADP-Glo Max assay
Measurement: IC50 = 13.15 nM (pChEMBL 7.880000114440918)
Descriptors: MW 600.95, ALogP 7.32, HBA 4, HBD 2, PSA 64.26, QED 0.22
Compound (SMILES): N[C@@H]1c2ccccc2CC12CCN(c1ncc(Sc3ccnc4c3OC[C@@H]3CCCN43)c3nccn13)CC2
InChIKey: NWANJITUAUHRTM-NBGIEHNGSA-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 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 525.68, ALogP 4.48, HBA 9, HBD 1, PSA 84.81, QED 0.42
Compound (SMILES): COc1ccc(-c2cs/c(=N\C(=O)c3c(F)cccc3F)n2C2=C(N)C(=O)c3ccccc3C2=O)cc1
InChIKey: OWBLKTGFPWTUGL-QVTSOHHYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA II assessed as inhibition constant
Measurement: Ki = 55.27 nM (pChEMBL 7.260000228881836)
Descriptors: MW 517.51, ALogP 4.45, HBA 7, HBD 1, PSA 103.75, QED 0.43
Compound (SMILES): COc1cc(CN[C@H](C)C(=O)O)nc(Nc2cccc(-c3ccccc3)c2C)n1
InChIKey: LWORIKJAGOGHPE-OAHLLOKOSA-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 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 392.46, ALogP 3.77, HBA 6, HBD 3, PSA 96.37, QED 0.54
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1cc(F)c(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3[nH]c(C4CCC4)nc3C)oc12
InChIKey: PCBSFEXHZVVSLZ-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 573.64, ALogP 7.68, HBA 6, HBD 2, PSA 93.28, QED 0.22
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: ZTKSYVCVJBVTKD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of wildtype EGFR (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 638.75, ALogP 7.72, HBA 7, HBD 4, PSA 123.24, QED 0.12
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CC5CC4CN5C)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: SZKMLFDRCWULQJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 512.62, ALogP 3.03, HBA 10, HBD 2, PSA 104.34, QED 0.36
Compound (SMILES): O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)ccn2)cn1)NO
InChIKey: UYMQSNRMLLZYPM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 2972.5 nM (pChEMBL 5.53000020980835)
Descriptors: MW 532.58, ALogP 5.98, HBA 7, HBD 4, PSA 130.4, QED 0.1
Compound (SMILES): CCOC(=O)C(c1ccccc1)N(C)C1CCN(CCCc2ccccc2)CC1
InChIKey: MFSYYYIZEVTBSQ-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 394.56, ALogP 4.32, HBA 4, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(CNC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)cc1
InChIKey: IJZSXLSNFXYHPP-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic RHKK(Ac) as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.46, ALogP 1.9, HBA 7, HBD 3, PSA 103.37, QED 0.44
Compound (SMILES): COc1cc(Cn2c3ccc(Cl)cc3c3cc(C(=O)NCc4cccc(C)n4)ncc32)cc(OC)c1
InChIKey: BFMKVCUAQDRJQP-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.99, ALogP 5.54, HBA 6, HBD 1, PSA 78.27, QED 0.32
Compound (SMILES): O=C(Nc1ccc(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)cc1)c1ccccc1C(F)(F)F
InChIKey: VDDMTZIRMYNLPI-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-beta induced PGE2 release preincubated for 15 mins followed by PGH2 addition and measured after 15 min by RP-HPLC analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 463.38, ALogP 6.44, HBA 2, HBD 2, PSA 57.78, QED 0.34
Compound (SMILES): Cc1cc(OC(F)(F)F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIKey: GTUIIEXZQDOVMV-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 534.43, ALogP 5.76, HBA 6, HBD 1, PSA 94.59, QED 0.4
Compound (SMILES): CC(C)c1csc([S@](N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIKey: CFLWGMHCIOKZKW-HHHXNRCGSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity against NLRP3 in PMA-primed human THP-1 cells assessed as inhibition of gramicidin-induced IL-1beta release measured after 1 hr incubation by HTRF analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 403.57, ALogP 4.78, HBA 3, HBD 2, PSA 84.55, QED 0.77
Compound (SMILES): CCNc1cc2cc(-c3cncn3C)nc(N)c2cn1
InChIKey: ZZRQLAUQECWGOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of recombinant N-terminal FLAG-tagged human MASTL (1 to 879 residues) expressed in baculovirus infected Sf21 cells using AQT0693 as substrate
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 268.32, ALogP 2.04, HBA 6, HBD 2, PSA 81.65, QED 0.76
Compound (SMILES): O=C(NCc1cnc(-c2cccs2)s1)c1cc(-c2ccco2)ccc1Cl
InChIKey: WYIITTFOQJXHRS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of tetracycline-inducible wild type human mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 400.91, ALogP 5.72, HBA 5, HBD 1, PSA 55.13, QED 0.47
Compound (SMILES): CCc1cnc(N2Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3C2)s1
InChIKey: LXZXVGSMWCZTFX-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 374.47, ALogP 4.07, HBA 6, HBD 1, PSA 70.59, QED 0.58
Compound (SMILES): CC(C(=O)Nc1ccc(F)cc1)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: PMLGZURHPIAHIZ-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT-1 in human A549 cells assessed as potentiation of 3-BP-mediated cytotoxicity by measuring decrease in cell viability incubated for 72 hrs in presence of 3-BP by MTT assay
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 402.43, ALogP 4.63, HBA 4, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): CCCCCCCCCc1cc(O)cc(OCC(OC)OC)n1
InChIKey: RHNXLZAIUPLVFQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.45, ALogP 4.08, HBA 5, HBD 1, PSA 60.81, QED 0.44
Compound (SMILES): O=C(O)C(=O)Nc1ccc2nc(N(Cc3cccc(C(=O)O)c3)C(=O)c3cc(Br)c(Br)[nH]3)sc2c1
InChIKey: ZDOFQUOIQXYRJY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity incubated for 30 mins in presence of spermidine/ATP by fluorescence based analysis
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 622.25, ALogP 4.72, HBA 6, HBD 4, PSA 152.69, QED 0.23
Compound (SMILES): CC(C)(C)N1C[C@@H](c2ccc(F)cc2F)[C@](F)(C(=O)Nc2nccn2Cc2ccc(C(F)(F)F)cc2N2CCC(C(=O)O)CC2)C1
InChIKey: MXERFGUXIARBDP-DLLPINGYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as alpha-MSH-induced cAMP production incubated for 30 mins by fluorescence based assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 651.65, ALogP 6.07, HBA 6, HBD 2, PSA 90.7, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: HTMRDNRQJKZFCM-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 466.3, ALogP 4.95, HBA 5, HBD 2, PSA 118.41, QED 0.39
Compound (SMILES): COc1ccc(-c2ccccc2NCCCn2cncc2C)cc1OC
InChIKey: SDFDMCLJRKTHGX-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 351.45, ALogP 4.38, HBA 5, HBD 1, PSA 48.31, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)OCC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)C2
InChIKey: NHVWMCWPUIILLR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.38, ALogP 2.8, HBA 4, HBD 1, PSA 79.98, QED 0.92
Compound (SMILES): FC(F)(F)c1ccc(-c2ccnc(Nc3ccc(-c4nnn[nH]4)cc3)n2)cc1
InChIKey: ZDMVVRWHNSMZKC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 383.34, ALogP 4.09, HBA 6, HBD 2, PSA 92.27, QED 0.55
Compound (SMILES): O=C1CCC(c2ccnc3[nH]ncc23)C(=O)N1
InChIKey: FJZNKPKHUFTXAX-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: Kd = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 230.23, ALogP 0.48, HBA 4, HBD 2, PSA 87.74, QED 0.7
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N2CCN(C3CCN(c4ccc(Nc5ncc(Cl)c(Nc6ccccc6P(C)(C)=O)n5)c(OC)c4)CC3)CC2)cc1
InChIKey: DCTDXSOVOPNNQC-FOCLMDBBSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS (unknown origin) by Eurofins kinase profiler method
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 758.26, ALogP 6.43, HBA 11, HBD 2, PSA 129.23, QED 0.09
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: MUUKZGHKNDQVRC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 480.35, ALogP 7.47, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): CC1(C)CN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(C(C)(C)C)c4)n3)n2)CCO1
InChIKey: BEHQGEXZHODXBH-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 496.64, ALogP 3.75, HBA 8, HBD 2, PSA 101.38, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN=[N+]=[N-])NC(C)=O)CSSC[C@@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@](C)(CO)NC1=O
InChIKey: WGWMIRGUJLPJCZ-KXAJONPBSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of pERK in human ASPC1 cells measured after 1 hr
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 2729.26
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCCCNC(=S)CCCC(=O)O)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: JINKKLCQRLUNAS-PMACEKPBSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) using Ac-LGKglu-AMC as substrate
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 537.68, ALogP 1.72, HBA 7, HBD 6, PSA 185.87, QED 0.11
Compound (SMILES): CC(C)(F)C(=O)N[C@H](C(=O)N[C@@H](CSCc1ccccc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)C1CC1
InChIKey: QRMWYINGLSUOMC-WJYPNWRHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6His-tagged SARS-CoV-2 3CLpro using Dabcyl-KNSTLQSGLRKE-Edans as substrate preincubated for 60 mins followed by substrate addition by FRET assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 591.71, ALogP 3.06, HBA 6, HBD 3, PSA 131.4, QED 0.39
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)N3CCOCC3)c(OC)c2)ncc1Cl
InChIKey: IAQSUFRCTSCNKI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 511.97, ALogP 3.85, HBA 8, HBD 4, PSA 129.74, QED 0.38
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccn(-c3cccc(C4CC4)n3)n2)c1
InChIKey: HYCLHLJMRAFUOA-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 454.54, ALogP 3.3, HBA 8, HBD 0, PSA 84.97, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)C2CCNCC2)cc1C(=O)N[C@H](C)c1cc(-c2cccs2)cc(-c2cccs2)c1
InChIKey: ZJHBGXWHYFZNLE-HXUWFJFHSA-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 FRET analysis
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 529.73, ALogP 6.88, HBA 5, HBD 3, PSA 70.23, QED 0.24
Compound (SMILES): COc1ccc(-c2cccc([C@H]3C[C@@H]3c3cc(OCc4cccc(C#N)c4)c(CN[C@@H](C)C(=O)O)cc3Cl)c2C)cc1
InChIKey: TULJGPDVDHGVIB-VHCCWIOHSA-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) by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 581.11, ALogP 7.61, HBA 5, HBD 2, PSA 91.58, QED 0.19
Compound (SMILES): COc1cccc(-c2csc(NC(=O)CSc3nc(N)cc(N)n3)n2)c1
InChIKey: LIYJELXOYBKGFX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 388.48, ALogP 2.5, HBA 9, HBD 3, PSA 129.04, QED 0.43
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4c(F)cccc4C(F)F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: BYUAVKASDSNNLI-UHFFFAOYSA-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 480.43, ALogP 4.64, HBA 6, HBD 0, PSA 76.8, QED 0.31
Compound (SMILES): Cc1cc(-c2cnc(Nc3ccc(C#N)cc3)nc2Nc2c(C)cc(-c3ccncc3)cc2C)ccn1
InChIKey: VXBVVGXJMSJRMP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 Reverse transcriptase incubated for 40 mins by Pico-green reagent based fluorescence analysis
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 483.58, ALogP 6.88, HBA 7, HBD 2, PSA 99.41, QED 0.27
Compound (SMILES): COc1cc2c(=O)n(CCN(C)C)c3c4cc5c(cc4ccc3c2cc1OCCCN1CCN(C)CC1)OCO5
InChIKey: QUZQMJJDHUCRKL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as substrate cleavage using 5'-Cy5-GATCTAAAAGACTT-pY-3' DNA substrate measured after 15 mins by gel-based assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 546.67, ALogP 3.62, HBA 9, HBD 0, PSA 68.64, QED 0.23
Compound (SMILES): Cc1cnc(-c2ccnc(C(C)(C)O)n2)c(F)c1-n1c(C)cc(O[C@@H](C)c2ncc(F)cc2F)c(C)c1=O
InChIKey: AESOSTSZSWVMQY-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate in presence of NADP by LC-MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 525.53, ALogP 4.79, HBA 8, HBD 1, PSA 103.02, QED 0.39
Compound (SMILES): N#Cc1ccc(Cn2c3ccccc3c3cc(C(=O)NCc4ccccn4)ncc32)cc1
InChIKey: FYSHMFYZUOEFGN-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 = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 417.47, ALogP 4.43, HBA 5, HBD 1, PSA 83.6, QED 0.46
Compound (SMILES): OCCOCCNc1cc(-c2ccccc2)nc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIKey: WGQRNUIHYFZWDY-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 442.44, ALogP 4.5, HBA 6, HBD 2, PSA 71.68, QED 0.39
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CN(C(=O)[C@@H]1CCCCN1)C2.Cl
InChIKey: ZBBPCVOKFFZLJY-SNYZSRNZSA-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 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 396.53, ALogP 5.31, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): O=S(=O)(SC[C@@H](Cc1ccccc1)n1cc(C(NCc2ccc3c(c2)OCO3)C2CCCCC2)nn1)c1ccccc1
InChIKey: BJBHOCNQOKLCLS-XIDOUCRZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition and measured at 5 secs interval for 10 mins by fluorimetry
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 604.8, ALogP 6.32, HBA 9, HBD 1, PSA 95.34, QED 0.19
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)NCCc2c[nH]c3ccccc23)c1
InChIKey: KQOOFQFOFRMAQE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 337.38, ALogP 2.63, HBA 3, HBD 5, PSA 115.53, QED 0.21
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: HDYXNOIOUJSIFC-VABKMULXSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human NEP ectodomain using MCA-RPPGFSAFK-(Dnp)-OH peptide as substrate by continuous activity assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 496.63, ALogP 2.43, HBA 5, HBD 6, PSA 137.31, QED 0.16
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc3nc(CC(=O)Nc4cc(C5CC5)[nH]n4)cn3n2)cc1OC
InChIKey: PCGMHUPHPDJBLV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using GSRTPMY-NH2 as substrate in presence of ATP by ADP-glo assay
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 457.49, ALogP 3.31, HBA 7, HBD 3, PSA 126.3, QED 0.35
Compound (SMILES): COC(=O)CCCCOc1c(O)ccc2cc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc12
InChIKey: HPTHDGYFIRNENK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) extracted from Escherichia coli BL21 cells using 3H-cAMP/3H-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition by liquid scintillation counter
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 476.47, ALogP 5.92, HBA 7, HBD 1, PSA 87.36, QED 0.26
Compound (SMILES): COC(=O)COc1ccc(/C=N/NC(=O)COc2ccc(-c3nc4ccccc4s3)cc2OC)cc1OC
InChIKey: TVJCPYIXIORPQR-CCVNUDIWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human MCF7 cells by horseradish peroxidase-coupled TMB substrate based ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 535.58, ALogP 4.06, HBA 10, HBD 1, PSA 117.57, QED 0.17
Compound (SMILES): CC(=O)c1ccccc1C(=O)N1CCN(Cc2nc(C)c(C)nc2C)CC1
InChIKey: AWZXUSWFUZCXCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 366.47, ALogP 2.56, HBA 5, HBD 0, PSA 66.4, QED 0.78
Compound (SMILES): CC(C)n1cnnc1-c1cccc(N2Cc3c(CO)cccc3C2=O)n1
InChIKey: AMRZLJKDXNSKTE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length recombinant human HPK1 (1 to 182 residues) extracted from baculovirus infected Sf21 cells using phospho-acceptor peptide as substrate incubated for 15 mins in presence of ATP by fluorescence based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 349.39, ALogP 2.57, HBA 6, HBD 1, PSA 84.14, QED 0.78
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=S)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: PJBGTNPCDMLSNS-DEOSSOPVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 617.74, ALogP 2.11, HBA 10, HBD 3, PSA 151.07, QED 0.33
Compound (SMILES): CC[C@@H]1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIKey: NDGLJLODQFERPU-VDWQZNOBSA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 585.17, ALogP 5, HBA 6, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): C(#Cc1ccccc1)CN1CCC2(CC1)CC(c1ccccc1)CCO2
InChIKey: OLZFAQYWNXEKID-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 guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 345.49, ALogP 4.47, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4ccccc4F)c(F)cn3)n(-c3ccncc3)c2C1
InChIKey: LMRXDFVMFDWTAC-UHFFFAOYSA-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 429.43, ALogP 4.3, HBA 5, HBD 0, PSA 63.91, QED 0.45
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(N4CCN(c5cccc6c5COC6)CC4)n3-2)OCCO1
InChIKey: WGQAYSBBKRTVCD-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 479.97, ALogP 3.12, HBA 8, HBD 0, PSA 64.88, QED 0.56
Compound (SMILES): CCOC(=O)C1=CN(C(=O)c2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1c1cnc(Cl)c(Cl)c1
InChIKey: KCARHVOWWJXITQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Binding affinity to recombinant SIRT3 (unknown origin) assessed as dissociation constant at 3.125 to 50 uM incubated for 120 sec by biolayer interferometry analysis
Measurement: Kd = 51510 nM (pChEMBL 4.289999961853027)
Descriptors: MW 535.38, ALogP 4.54, HBA 8, HBD 0, PSA 104.26, QED 0.36
Compound (SMILES): O=C(Nc1cccc(-c2nc(-c3ccccc3)cs2)c1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: UFZSFWJYTRBJKO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 538.09, ALogP 6.17, HBA 5, HBD 1, PSA 79.37, QED 0.32
Compound (SMILES): CC(C)Nc1nc(N[C@H](C)C(F)(F)F)nc(C2(c3ccccc3)CC2)n1
InChIKey: LAVBLJCKCNRLPZ-GFCCVEGCSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 365.4, ALogP 4.13, HBA 5, HBD 2, PSA 62.73, QED 0.81
Compound (SMILES): Cc1cc(N2CCOCC2)nc(OCC(F)(F)F)c1C(=O)NCc1ccc(F)cc1
InChIKey: CZFSLQHVARJTKP-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.4, ALogP 3.24, HBA 5, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): COc1ncc(-c2cc(OCCCC(=O)NC[C@H]3CC[C@@H](C(=O)N[C@@H](Cc4ccc5ccccc5c4)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: OLQIHPZISXQNRJ-RMQPVBACSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1182.27
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2sc3c(c2c1=O)CCCC3
InChIKey: QHOIAYDASLAWGQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.54, ALogP 4.39, HBA 6, HBD 1, PSA 63.99, QED 0.36
Compound (SMILES): C[C@@H]1COCCN1c1cc(-c2ccnn2C)c2cnc(-c3ccn[nH]3)n2n1
InChIKey: BUTVLOCHWATRAS-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant ATR incubated for 40 mins by fluorescence based analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 364.41, ALogP 1.74, HBA 8, HBD 1, PSA 89.16, QED 0.6
Compound (SMILES): COC(C)(C)c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: CJQBWVRGQUFTTE-LLVKDONJSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 298.31, ALogP 0.85, HBA 4, HBD 3, PSA 101.65, QED 0.72
Compound (SMILES): Cc1cc2c(cc1Br)CC(=S)N2
InChIKey: JKSRNLIMTNDOMC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 242.14, ALogP 3.05, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CCOC(=O)[C@H](CSS(=O)(=O)c1ccccc1)n1cc(C(NCc2ccc3c(c2)OCO3)C2CCCCC2)nn1
InChIKey: SBKALLGFHFRENE-BXXZMZEQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition and measured at 5 secs interval for 10 mins by fluorimetry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 586.74, ALogP 4.64, HBA 11, HBD 1, PSA 121.64, QED 0.24
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCN3CCCCC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: OKWZNSZWZHLWQQ-WMPKNSHKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 743.98, ALogP 8.57, HBA 9, HBD 0, PSA 116.28, QED 0.19
Compound (SMILES): CC(C)CN(c1ncc([N+](=O)[O-])c(Cl)n1)C1CCS(=O)(=O)C1
InChIKey: UINXQTWKFXBUFF-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 extracted from Escherichia coli BL21 (DE3) cells using TAMRA labelled Bth-(D-Thr(PO3H2))-Pip-Nal-NH2 peptide probe as substrate by fluorescence polarization assay
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 348.81, ALogP 1.69, HBA 7, HBD 0, PSA 106.3, QED 0.45
Compound (SMILES): CCc1cc(C(N)=O)ccc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: GFCNXUTULWDBGG-UONOGXRCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 410.45, ALogP 2.69, HBA 6, HBD 2, PSA 106.14, QED 0.65
Compound (SMILES): Cc1nc(-c2cc(F)c(OCC3CC3)c(F)c2)sc1C(=O)O
InChIKey: OHELHIVZEFUEGF-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 34.74 nM (pChEMBL 7.460000038146973)
Descriptors: MW 325.34, ALogP 3.88, HBA 4, HBD 1, PSA 59.42, QED 0.91
Compound (SMILES): C[C@@H](c1ccncc1)N(C)C(=O)N[C@@H]1CCCC1(F)F
InChIKey: CMZDFSGQYGRAHS-CMPLNLGQSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 283.32, ALogP 2.97, HBA 2, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): COc1ncc2c(-c3nc4cc(F)c5c(c4s3)C[C@H](COC(=O)Nc3cccc(C#N)c3)O5)cc(C)cc2n1
InChIKey: YUYROUKMPYXWTE-QGZVFWFLSA-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 = 15.32 nM (pChEMBL 7.820000171661377)
Descriptors: MW 541.56, ALogP 5.79, HBA 9, HBD 1, PSA 119.25, QED 0.3
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCN(C(C)=O)CC4)cc3OC)n2)c2ccccc21
InChIKey: BBTQGHJVZFWCBV-HPRDVNIFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 525.61, ALogP 4.18, HBA 8, HBD 2, PSA 104.62, QED 0.35
Compound (SMILES): O=C(O)c1ccc2nc(CN3CC=C(c4cccc(OCc5ccc(C6CC(F)(F)C6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: XIQYPOBKQLTMMG-SANMLTNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 618.66, ALogP 6.44, HBA 7, HBD 1, PSA 89.71, QED 0.22
Compound (SMILES): CC(C)CNC(=O)NCCC/C=C/c1ccc2c(c1)OCO2
InChIKey: GZWSZHUWZPTISW-GQCTYLIASA-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 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 304.39, ALogP 3.16, HBA 3, HBD 2, PSA 59.59, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)CCc1ccccc1
InChIKey: YMUBXPUJRFFKIX-KAKJUPGFSA-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 406.53, ALogP 3.55, HBA 3, HBD 2, PSA 75.27, QED 0.44
Compound (SMILES): CC(C)C(=O)Nc1n[nH]c2cc(-c3cccc(NC(=O)Nc4cccc(F)c4)c3)sc12
InChIKey: WMKCTTYVJWHOEK-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 = 192.7 nM (pChEMBL 6.710000038146973)
Descriptors: MW 437.5, ALogP 5.67, HBA 4, HBD 4, PSA 98.91, QED 0.32
Compound (SMILES): COCCOCc1nn(C)c2c1CSCc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13
InChIKey: BVFARIVWZQKTNH-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-XL (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 764.34, ALogP 8.17, HBA 11, HBD 1, PSA 105.56, QED 0.17
Compound (SMILES): CCc1ccc(-c2cccc3c2NC(=O)/C3=C\c2ccnc3ccccc23)cc1
InChIKey: UVNGAUDYAPJFER-KQWNVCNZSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.46, ALogP 5.96, HBA 2, HBD 1, PSA 41.99, QED 0.45
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: NQZDTQYRISECAO-XXDZEQKJSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA assessed as beta-galactosidase activity pretreated with NGF followed by enzyme addition and measured after 180 mins by pathhunter assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 2254.47
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cc(-c3ccccc3)no2)cc1O
InChIKey: ULPAKFINSZXMNR-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 1971 nM (pChEMBL 5.710000038146973)
Descriptors: MW 339.31, ALogP 1.92, HBA 6, HBD 3, PSA 125.55, QED 0.65
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4cnn5c4c(c3F)NC(=O)C5C)CC2)c(C)n1
InChIKey: DEUUAIWEQWMRTC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 451.51, ALogP 2.07, HBA 7, HBD 2, PSA 95.39, QED 0.63
Compound (SMILES): CCCCCCCCCc1cc(OC(=O)c2c(CCCCCCCCC)cc(O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1C(=O)O
InChIKey: GBXMNTLQBMLGFM-IHQQTPIISA-N
Target: Triosephosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P60174
Assay: Inhibition of TPI1 (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 704.85, ALogP 5.78, HBA 11, HBD 7, PSA 203.44, QED 0.04
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc(-c3cccc(F)c3)cs2)c1
InChIKey: KJEAUIRRVXWZJU-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 390.46, ALogP 4.18, HBA 4, HBD 2, PSA 75.27, QED 0.69
Compound (SMILES): CCN(CC)c1ncc(C(=O)N2CCC3(CCOCC3)C2)s1
InChIKey: QFJJKZABOUYKPO-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 596.1 nM (pChEMBL 6.21999979019165)
Descriptors: MW 323.46, ALogP 2.63, HBA 5, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): Cc1sc(C(=O)Nc2cc(Cl)cc(NS(C)(=O)=O)c2)cc1-c1ccccn1
InChIKey: XYKRPCWPFYLELH-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 421.93, ALogP 4.4, HBA 5, HBD 2, PSA 88.16, QED 0.64
Compound (SMILES): COc1cc(Nc2ncc3c(-c4ccc(CN5CCN(C)CC5)cc4)cn([C@H]4CC[C@H](O)CC4)c3n2)cc(OC)c1
InChIKey: NZEGRAZHVFSJDS-DIVCQZSQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 556.71, ALogP 5.08, HBA 9, HBD 2, PSA 87.91, QED 0.31
Compound (SMILES): CN(C)c1cccc(CCNc2c(Nc3ccc(Cl)cc3)c(=O)c2=O)c1
InChIKey: JHADTRVCERKKKN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 369.85, ALogP 3.4, HBA 5, HBD 2, PSA 61.44, QED 0.62