lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cncc(-c2cnn3cc(-c4cnn(C)c4)c(OC4CCOC4)nc23)c1
InChIKey: YYQDOAWXLMOOHX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: FGFR Enzymatic Assay: The inhibitor potency of the exemplified compounds was determined in an enzyme discontinuous assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.2 μL was transferred to the wells of a 384-well plate. A 5 μL/well volume of enzyme isoforms of FGFR (-1, -2, -3 wild-type and mutant isoforms, -4) including phosphorylated and un-phosphorylated proteins diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated with inhibitor for 5 to 15 minutes at ambient temperature. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The reaction was initiated by the addition of a 5 μL/well volume containing both biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP in assay buffer. The 10 μL/well reaction concentration of the peptide substrate was 500 nM whereas the ATP concentration was maintained near or below the ATP Km. The ATP Km values were pre-determined in a separate series of experiments. The reaction plate was incubated at 25° C. for 1 hr and the reactions were ended with the addition of 5 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 45 mM EDTA, 600 nM staurosporin, with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 10 minutes at ambient temperature before scanning on a PheraStar plate reader (BMG Labtech) instrument.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 419.45, ALogP 1.72, HBA 9, HBD 1, PSA 108.46, QED 0.52
Compound (SMILES): C=CC(=O)N1CC(F)(Cn2c(=O)c(=O)n(-c3c(C(C)C)cccc3C(C)C)c3nc(-c4cc(O)cc5ccccc45)c(Cl)cc32)C1
InChIKey: IXLJWRSHVGHZOJ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of BODIPY loaded KRAS G12C mutant (unknown origin) assessed as inhibition of GDP-GTP exchange rate preincubated for 2 hrs and measured after 2 hrs in presence of SOS1-GppNHp mixture by BODIPY fluorescence based PHERAstar plate reader analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 641.14, ALogP 6.71, HBA 7, HBD 1, PSA 97.43, QED 0.16
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)CCCCC(=O)NCC#CCN2CCN(CC#Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)C1
InChIKey: NFXQTTVWGUVASK-KQKAFOQPSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 930.08, ALogP 4.14, HBA 13, HBD 3, PSA 201.22, QED 0.09
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(C(F)(F)F)c(F)c3)no2)nc1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: VOYQBAQVQFBLEW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 609.5, ALogP 5.86, HBA 7, HBD 0, PSA 84.59, QED 0.24
Compound (SMILES): CN1C(=O)/C(=C2\Nc3ccccc3\C2=N/O)c2ccccc21
InChIKey: RMAQBSAFSNDPDE-UOHONPKESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of GST-fused CDK5/p25 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.31, ALogP 2.68, HBA 4, HBD 2, PSA 64.93, QED 0.45
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ccc2c(C(=O)c3cccc(OC)c3)c[nH]c2n1
InChIKey: FHMFCLKWKLVDOZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged FGFR4 (unknown origin) expressed in baculovirus infected sf21 insect cells incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 412.45, ALogP 4.67, HBA 5, HBD 3, PSA 96.11, QED 0.3
Compound (SMILES): Cc1cccc(CN2CCc3c(c(=O)nc4n3CCN4Cc3ccccc3C)C2)c1
InChIKey: HOVDDLNGVCMNTG-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 400.53, ALogP 3.44, HBA 5, HBD 0, PSA 41.37, QED 0.67
Compound (SMILES): C=CCN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: OBBIJEWZRWYHLH-SILNSSARSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 356.41, ALogP 1.68, HBA 5, HBD 2, PSA 104.86, QED 0.63
Compound (SMILES): COc1cc(-c2c(-c3ccncc3)n[nH]c2C)ccc1-c1cccc(S(N)(=O)=O)c1
InChIKey: NMMSZCZSOKUHOX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 420.49, ALogP 3.77, HBA 5, HBD 2, PSA 110.96, QED 0.51
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccc(OC)cc4OC)nc4ccc(OC)cc34)ccc21
InChIKey: ZBXQWBLOQCOXEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 560.63, ALogP 4.8, HBA 8, HBD 2, PSA 134.77, QED 0.28
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2CCN(Cc3ccc(Cl)cc3)CC2)cc1O
InChIKey: BTJFIXMLUUKJSS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residue) (unknown origin) measured by fluorescence polarization assay
Measurement: IC50 = 588.5 nM (pChEMBL 6.230000019073486)
Descriptors: MW 403.87, ALogP 2.63, HBA 5, HBD 3, PSA 102.76, QED 0.68
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(N)nc1
InChIKey: SAJVHOUNSZYRAG-NLJOTIRTSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 737.91, ALogP -1.47, HBA 9, HBD 14, PSA 341.01, QED 0.04
Compound (SMILES): [2H]C([2H])([2H])NS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@@H]2CCC[C@@H](O)C2)C(=O)C32CC2)cc1
InChIKey: AKQOBHZKBDHWQI-BZEFIUHZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in human COV318 cells incubated for overnight in presence of human whole blood by HTRF assay
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 443.53, ALogP 1.81, HBA 7, HBD 3, PSA 124.52, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)cc1
InChIKey: XARJHSGRYOPRLA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 976.8 nM (pChEMBL 6.010000228881836)
Descriptors: MW 510.41, ALogP 4.28, HBA 4, HBD 2, PSA 102.15, QED 0.4
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2c(F)cc(-c3cccs3)cc2F)[C@H]1NC(C)=O
InChIKey: IVSIRMHVUHRRDQ-WMTXJRDZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 27.19 nM (pChEMBL 7.570000171661377)
Descriptors: MW 492.59, ALogP 4.64, HBA 5, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): CCCCCCNNC(=O)c1cnc(NCc2cccc3ccccc23)nc1
InChIKey: XTRFQWDUARDPAI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 377.49, ALogP 4.06, HBA 5, HBD 3, PSA 78.94, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2C(F)(F)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(-c2ccccc2C(F)(F)F)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)CN1CCNCC1)C1CCCCC1)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCc1cn(CCCCCCNC(=O)c2ccc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c(C(=O)O)c2)nn1)C(N)=O)C1CCCCC1
InChIKey: KVGXQFKYXJTVQG-XNUYRIJISA-O
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by DELFIA assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 4462.2
Compound (SMILES): O=C(NC1CCC1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCNC(=S)NCCc1nnn[nH]1)NS(=O)(=O)c1cccc(F)c1
InChIKey: GSPUTISOSMLNPW-SVBPBHIXSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 deglutarylase activity (unknown origin)
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 698.85, ALogP 1.74, HBA 8, HBD 7, PSA 198.68, QED 0.06
Compound (SMILES): C#CCOCc1cn(C2CCON2C(=O)OCc2ccccc2)c(=O)[nH]c1=O
InChIKey: GTFPDBFXNIMOEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 LTR reverse transcriptase infected in human CEM cells using RNA template incubated for 1 hr by RT-PCR based cell-free assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 385.38, ALogP 1.16, HBA 7, HBD 1, PSA 102.86, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CSSCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: WJHYZVLIJGURQS-AQRCPPRCSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTSR1 expressed in CHO cell membranes by radioligand depletion assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 882.13, ALogP -1.81, HBA 13, HBD 14, PSA 370.08, QED 0.02
Compound (SMILES): CS(=O)(=O)N1CCC[C@@H](COc2ccc(-c3ccn[nH]3)nc2)C1
InChIKey: UECNDNPLSBOMTF-GFCCVEGCSA-N
Target: Cytochrome P450 4A11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02928
Assay: Inhibition of human recombinant CYP4A11 using Luciferin-4A as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 336.42, ALogP 1.52, HBA 5, HBD 1, PSA 88.18, QED 0.89
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1/C=C/C(=O)NO
InChIKey: ZDYZZJZYCUHGLX-DHZHZOJOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) measured by fluorometry assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.41, ALogP 3.23, HBA 6, HBD 2, PSA 87.58, QED 0.41
Compound (SMILES): COc1cc2c(N3CC(C(N)=O)C3)ccnc2cc1OCCCN1CCCC1
InChIKey: XXEWGJVCAKGXAA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 384.48, ALogP 2.03, HBA 6, HBD 1, PSA 80.92, QED 0.7
Compound (SMILES): CCn1cc(Nc2ncc3c(C)nn(-c4ccc5ncccc5c4)c3n2)cn1
InChIKey: WFLWIIWVUALNFK-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 370.42, ALogP 3.63, HBA 8, HBD 1, PSA 86.34, QED 0.52
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccccc3Nc3cccc(Cl)c3C)cc2)CC1
InChIKey: QZHQKIFHCFWSTI-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 449, ALogP 5.79, HBA 4, HBD 2, PSA 47.61, QED 0.5
Compound (SMILES): CC(C)(C)/C=C(/C#N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21
InChIKey: NDLULCUHFGKSRR-RMWKRFJVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using peptide substrate in presence of ATP by caliper electrophoresis method
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 539.62, ALogP 5.49, HBA 8, HBD 1, PSA 122.95, QED 0.25
Compound (SMILES): COc1cccc(CNCc2c(C(=O)O)n(Cc3ccc(O)cc3)c3cc(C(C)C)ccc23)c1
InChIKey: AVZONOPHTLTWRR-UHFFFAOYSA-N
Target: 14-3-3 protein eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q04917
Assay: Binding affinity to 14-3-3 eta (unknown origin) assessed as dissociation constant by biolayer interferometry assay
Measurement: Kd = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 458.56, ALogP 5.52, HBA 5, HBD 3, PSA 83.72, QED 0.31
Compound (SMILES): COc1cc(-c2nc(SCc3ccccc3F)[nH]c(=O)c2C#N)cc(OC)c1OC
InChIKey: ORSYJQUJCQHGOQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using FAM-labeled JQ-1 as fluorescent substrate assessed as inhibition constant incubated for 30 mins by competitive fluorescence polarization method
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 427.46, ALogP 3.77, HBA 7, HBD 1, PSA 97.23, QED 0.45
Compound (SMILES): COc1cc(-c2cc(F)cc(C#N)c2)ccc1Oc1c(C(F)(F)F)ccn(Cc2n[nH]c(=O)n2C)c1=O
InChIKey: GBXRKUJTEMXATE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 515.42, ALogP 3.82, HBA 8, HBD 1, PSA 114.93, QED 0.39
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1COCCN1C)S(=O)(=O)c1ccc(NO)cc1
InChIKey: ZLHGBKHYWKCUBK-CCDWMCETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-lle-Val-Gln-Lys (DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 26.66 nM (pChEMBL 7.570000171661377)
Descriptors: MW 534.68, ALogP 1.55, HBA 8, HBD 4, PSA 131.44, QED 0.3
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4-c4nc(C)n(C)n4)n3)cc2)CC1
InChIKey: VHNKCYMTHULJMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 518.03, ALogP 4.39, HBA 9, HBD 2, PSA 104.1, QED 0.39
Compound (SMILES): CCN(Cc1cc2cc(C)n(CCC#N)c(=O)c2s1)c1ccc(F)cc1
InChIKey: NPBOOUALJMWGCA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulator activity at GluN1a/GluN2A (unknown origin) expressed in CHO cells in presence of glutamate by Ca2+ influx assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 369.47, ALogP 4.45, HBA 5, HBD 0, PSA 49.03, QED 0.64
Compound (SMILES): O=C1c2ccc(-c3cnc4[nH]ccc4c3)cc2OCCN1Cc1cccc([N+](=O)[O-])c1
InChIKey: VKOAPZXIQKHBLG-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 414.42, ALogP 4.17, HBA 5, HBD 1, PSA 101.36, QED 0.4
Compound (SMILES): COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3c(C)nn(C)c3C)C2=O)cc(OC)c1
InChIKey: YJBFAEKIPXLKCN-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 514.63, ALogP 3.59, HBA 8, HBD 1, PSA 90.3, QED 0.41
Compound (SMILES): CCCC[C@@H]1CCCN1C(=O)[C@H]1CCC[C@@H](c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)C1
InChIKey: UHBPMQISVQNVGD-AKIFATBCSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 in human BEAS-2B cells assessed as increase in NQO1 protein level incubated for 48 hrs by MTT assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 463.62, ALogP 5.9, HBA 4, HBD 1, PSA 75.43, QED 0.53
Compound (SMILES): CC(=O)OCC1=CC[C@@H]2C(C(=O)Nc3ccc(Br)c4ccccc34)=CO[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]12
InChIKey: IDMFQGHVBQENED-ATIJACQUSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 788.6, ALogP 4.01, HBA 14, HBD 1, PSA 188.29, QED 0.2
Compound (SMILES): CC1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2ccc(-c3cccnc3)cc12
InChIKey: YAVDJHDXNKJFFY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 421.5, ALogP 5.07, HBA 5, HBD 1, PSA 66.93, QED 0.44
Compound (SMILES): O=c1cc(Cc2ncccn2)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn12
InChIKey: FCLMDCIKHLRHHE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 399.46, ALogP 2.52, HBA 7, HBD 2, PSA 100.86, QED 0.55
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)CSCC(=O)CSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CSCC(=O)CSC[C@@H](C(=O)N3CCC[C@H]3C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC2=O)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: PFXDBMLKDZLRSP-GFXCSZQDSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of biotinylated human FXIa assessed as inhibition of p-nitroaniline release using Pyr-Pro-Arg-pNA as substrate measured for 20 mins
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 2244.64
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1ccc(C)c(NC(=O)c2ccc(F)cc2)c1
InChIKey: QPDRTLJVRYSGHG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 447.55, ALogP 5.16, HBA 3, HBD 2, PSA 61.44, QED 0.48
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: RLXNMMXQQSGOCI-JYFHCDHNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 557.63, ALogP 3.05, HBA 8, HBD 4, PSA 170.31, QED 0.15
Compound (SMILES): CN1CCN(C(=O)CO/N=C2C(=C3/C(=O)Nc4ccccc43)/Nc3ccccc3/2)CC1.Cl
InChIKey: SGZMQGFDBCQMGY-GMNPBYEVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residues) expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 417.47, ALogP 1.97, HBA 6, HBD 2, PSA 86.27, QED 0.59
Compound (SMILES): O=C(Nc1ccc2oc3ccc(NC(=O)c4ccc(O)c(O)c4)cc3c(=O)c2c1)c1ccc(O)c(O)c1
InChIKey: HCVKHODBYZNKIC-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-Synuclein (unknown origin) aggregation assessed as aggregation inhibitory ratio by measuring relative fluorescence intensity and measured after 72 hrs by ThT flourescence assay
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 498.45, ALogP 4.27, HBA 8, HBD 6, PSA 169.33, QED 0.16
Compound (SMILES): FC(F)(F)c1cccc(N[C@H]2CC[C@@H](Nc3ccnc(C(F)(F)F)n3)CC2)c1
InChIKey: WYBRGJAXYMELKT-BETUJISGSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 404.36, ALogP 5.35, HBA 4, HBD 2, PSA 49.84, QED 0.67
Compound (SMILES): c1ccc(COc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)cc1
InChIKey: VIXFLGXXXRVHGT-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 386.46, ALogP 4.04, HBA 5, HBD 1, PSA 63.27, QED 0.56
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)c1ccncc1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: BTUOFIZGMJCRPO-SANMLTNESA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 527.63, ALogP 2.79, HBA 5, HBD 2, PSA 111.71, QED 0.31
Compound (SMILES): Nc1ccc2ncnc(Nc3cccc4ccccc34)c2c1
InChIKey: GGMNAQQTDNPMDP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (14 to 721 residues) (unknown origin) by western blot analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 286.34, ALogP 4.11, HBA 4, HBD 2, PSA 63.83, QED 0.54
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ncccc1O
InChIKey: BYDOTJMKOMWDQU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease expressed in Escherichia coli BL21 (DE3) using Ac-LRGG-ACC as substrate preincubated for 10 mins by spectrofluorometry
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 291.17
Compound (SMILES): O=C(NC1CCCCC1)c1noc2ccccc12
InChIKey: NCZSOZPWBMKFIO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in HEK293T cells co-transfected with renilla and HRE-firelfly luciferase incubated for 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 244.29, ALogP 2.89, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): CN1CCC2(CC1)CCN(c1ccc(Nc3ncc4cc(C5CC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc1)CC2
InChIKey: QENAKPQKNQSLHJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 (unknown origin) incubated for 60 mins by LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 551.74, ALogP 5.98, HBA 8, HBD 2, PSA 82.34, QED 0.31
Compound (SMILES): COc1ccc(-c2nc(SCc3ccccc3Cl)n(C)c(=O)c2C#N)cc1OC
InChIKey: CKNNOLYRAGGZJW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using FAM-labeled JQ-1 as fluorescent substrate assessed as inhibition constant incubated for 30 mins by competitive fluorescence polarization method
Measurement: Ki = 18340 nM (pChEMBL 4.739999771118164)
Descriptors: MW 427.91, ALogP 4.28, HBA 7, HBD 0, PSA 77.14, QED 0.43
Compound (SMILES): [3H]C([3H])C([3H])([3H])CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: DLXYQBAVUMCRTE-YGRSRNGWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB-0413 from P2Y12 in human platelets assessed as dissociation constant
Measurement: Kd = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 501.35, ALogP -0.24, HBA 13, HBD 6, PSA 232.6, QED 0.15
Compound (SMILES): C=CC(=O)N1CCN(c2cncnc2-c2ccc(CNC(=O)c3nnn(C(C)(C)C)n3)c(C)c2)CC1
InChIKey: RIHABHUTPXJMNE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using fluorescein-labeled polyGAT peptide as substrate incubated for 75 min in presence of ATP by time resolved fluorescence method
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 489.58, ALogP 1.96, HBA 9, HBD 1, PSA 122.03, QED 0.52
Compound (SMILES): COc1cc(C(=O)N2CCCC2)ccc1-c1ccnc2[nH]c(C3CCOCC3)cc12
InChIKey: CMEHQENZWKFMDN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 405.5, ALogP 4.37, HBA 4, HBD 1, PSA 67.45, QED 0.7
Compound (SMILES): CC1(C)c2cc(NS(C)(=O)=O)ccc2C(=O)c2c1oc1cc(C#Cc3cc(C(=O)NC4CC4)ccn3)ccc21
InChIKey: QXTPBRKTCUTGBZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 539.61, ALogP 4.36, HBA 6, HBD 2, PSA 118.37, QED 0.37
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(CCO)CC4)cc3)ncc2Cl)CC1
InChIKey: VXPYDRUGHLBCON-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant EGFR T790M/L858R mutant (695 to end residues) expressed in baculovirus-infected Sf9 cells using poly (4:1 Glu,Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 42.06 nM (pChEMBL 7.380000114440918)
Descriptors: MW 487, ALogP 2.54, HBA 8, HBD 2, PSA 94.06, QED 0.55
Compound (SMILES): O=c1[nH]c2ccc(/C=C/CP(=O)(O)O)cc2[nH]c1=O
InChIKey: XUISLQLVVXIRIG-OWOJBTEDSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity to GluK1 receptor (unknown origin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 282.19, ALogP 0.41, HBA 3, HBD 4, PSA 123.25, QED 0.48
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: OKGHPWNSRGQYOQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 363.51, ALogP 3.57, HBA 3, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4cnc(C(C)C)[nH]4)oc23)c1
InChIKey: XPLLEGZGTOMAKP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 568.6, ALogP 6.14, HBA 7, HBD 2, PSA 119.22, QED 0.23
Compound (SMILES): CN1CCN(c2c3c(nc4ccc([N+](=O)[O-])cc24)CCCC3)CC1
InChIKey: AAIVPEBVZWQHCI-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42 ) (unknown origin) self aggregation measured after 3 hrs by ThT fluorescence assay
Measurement: IC50 = 4494 nM (pChEMBL 5.349999904632568)
Descriptors: MW 326.4, ALogP 2.77, HBA 5, HBD 0, PSA 62.51, QED 0.63
Compound (SMILES): C[C@@]1(c2cccc(NS(=O)(=O)c3ccccc3)c2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: FWDSDDUBGGLTLG-NRQMHRBESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 633.75, ALogP 4.79, HBA 8, HBD 2, PSA 123.27, QED 0.28
Compound (SMILES): Cc1cc(-c2ccccc2)ccc1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1
InChIKey: KBPIMCXKQFCRMT-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 using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 393.45, ALogP 5.44, HBA 6, HBD 2, PSA 96.85, QED 0.47
Compound (SMILES): CCSc1ncc(CN2CCN(c3nc4ccccc4o3)CC2)cn1
InChIKey: XOUZIJGZYHACFI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in human HEK293 cells by whole-cell patch-clamp method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 355.47, ALogP 3.05, HBA 7, HBD 0, PSA 58.29, QED 0.51
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3Nc3cccc(Cl)c3C)cc2)CC1
InChIKey: ZWENYPXTGVGEGG-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 462.98, ALogP 5.31, HBA 4, HBD 2, PSA 64.68, QED 0.54
Compound (SMILES): CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIKey: GFHSMQOOGNEJQV-JLCFBVMHSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.37, ALogP 3.84, HBA 7, HBD 2, PSA 97.62, QED 0.46
Compound (SMILES): Cc1cc(NC(=S)COc2ccc(Cl)cc2Cl)n(C2CCCCC2)n1
InChIKey: JMRGPEGSZOPACN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 398.36, ALogP 5.82, HBA 4, HBD 1, PSA 39.08, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CN(S(C)(=O)=O)C1)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: MRILKKGNLSTTAH-JCIPLLDPSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 570.64, ALogP -2.19, HBA 10, HBD 5, PSA 225.58, QED 0.15
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: QHCGPJPIPKDWAT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR1 (398 to 822 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 446.56, ALogP 3.51, HBA 6, HBD 2, PSA 82.3, QED 0.45
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: GJPQENHVEQGHGP-UMCMBGNQSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human full length recombinant GST-tagged PRMT1 (2 to 371 residues) using histone H4 as substrate incubated for 20 mins in presence of [3H]-SAM by radioisotope-based filter assay
Measurement: IC50 = 32270 nM (pChEMBL 4.489999771118164)
Descriptors: MW 608.62, ALogP 0, HBA 13, HBD 9, PSA 254.88, QED 0.05
Compound (SMILES): O=C1CSc2cc(OCc3ccc(Cl)cc3)ccc2N1
InChIKey: PSHPMADAWGDPPY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using using kynuramine as substrate assessed as inhibition of 4-hydroxyquinoline formation incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 305.79, ALogP 3.96, HBA 3, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CCCNc1nc(Nc2cccc(S(N)(=O)=O)c2)nc2cc(OC)c(OC)cc12
InChIKey: RHMCLHOMPCYHNN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 using [3H]cGMP as substrate incubated for 10 mins by liquid scintillation counter analysis
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 417.49, ALogP 2.86, HBA 8, HBD 3, PSA 128.46, QED 0.51
Compound (SMILES): O=C(Nc1ccc2c(c1)B(O)OC2)c1cccc(OCc2ccccc2)c1
InChIKey: GHUDHIUTQRFWGW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His tagged SARS CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using 2-Abz-Ser-AlaVal-Leu-Gln-Ser-Gly-Tyr(3-NO2)-Arg-OH as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by FRET assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 359.19
Compound (SMILES): O=C(c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12)N(Cc1ccccc1)Cc1ccccc1
InChIKey: XGNPYPJXBPJPFE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 20610 nM (pChEMBL 4.690000057220459)
Descriptors: MW 479.97, ALogP 5.88, HBA 4, HBD 0, PSA 55.2, QED 0.31
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)nc1)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: XXCSWIYYQKJFRG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 511.48, ALogP 4.91, HBA 6, HBD 0, PSA 75.36, QED 0.35
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5ncncc5c4)cc3)cc2C(F)(F)F)CC1
InChIKey: ZIXANSQHENONFN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Biochemical Assay: The biochemical assays were carried out using the non-phosphorylated kinase domain of c-Abl, Bcr-Abl in Ba/F3 cells is in the phosphorylated state.
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 536.56, ALogP 5.83, HBA 6, HBD 2, PSA 82.62, QED 0.32
Compound (SMILES): Nc1cc(Br)ccc1NC(=O)c1ccc(CN2CCC/C(=C\c3ccc(Cl)cc3)C2=O)cc1
InChIKey: PREZEWBXIQIXBG-XSFVSMFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.85, ALogP 6.14, HBA 3, HBD 2, PSA 75.43, QED 0.31
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3ccsc23)CC1
InChIKey: UULNNERBLIPYAK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant EGFR T790M/L858R mutant (695 to end residues) expressed in baculovirus-infected Sf9 cells using poly (4:1 Glu,Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 508.65, ALogP 3.75, HBA 9, HBD 1, PSA 83.06, QED 0.48
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1(NC(=O)OCc2ccccc2)CC1
InChIKey: LWFAKCHGRFSJTJ-VABKMULXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.63, ALogP 2.11, HBA 6, HBD 4, PSA 142.7, QED 0.31
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NCCC1CCNC1=O)C2(C)C
InChIKey: VCUFBXKAKULFBK-FIEDHZCBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length SARS-CoV-2 3CLpro expressed in Escherichia coli BL21 (DE3) cells using (DABCYL)KTSAVLQSGFRKM(Glu)(EDANS) peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 1.5 hrs by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.52, ALogP 1.21, HBA 4, HBD 3, PSA 107.61, QED 0.54
Compound (SMILES): N#Cc1ccc2ccc(=O)n(CCCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1
InChIKey: HFTMKXPVVROZLB-IPJJNNNSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks electrophysiology assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 514.54, ALogP 2.53, HBA 9, HBD 2, PSA 138.58, QED 0.48
Compound (SMILES): O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2ccccc2C2CC2)n(C2CCCC2)n1)NC1CCC1
InChIKey: LMPWVMXWDCGRQR-VWLOTQADSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by TR-FRET based LANCE cAMP assay
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 531.75, ALogP 5.58, HBA 5, HBD 2, PSA 79.26, QED 0.4
Compound (SMILES): CCC(Sc1nccn1C)C1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: UOGBSPSWAMZQNS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 421.59, ALogP 3.33, HBA 6, HBD 0, PSA 64.43, QED 0.67
Compound (SMILES): O=C([C@H]1C[C@@H](c2cccc(Cl)c2)CN1)N1CCN(c2nccc3ccsc23)CC1
InChIKey: YMNUWCFQVRYQGA-IEBWSBKVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant C-terminal FLAG-tagged human HDAC2 expressed in baculovirus-infected Sf9 cells measured for 2 hrs by fluorescence-based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 426.97, ALogP 3.74, HBA 5, HBD 1, PSA 48.47, QED 0.69
Compound (SMILES): COc1cc(F)ccc1-c1cnc2sc(N3CCC(C)(N)CC3)cn12
InChIKey: CVPSRNRBXYIJIE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human Haspin kinase domain using histone H3 biotin peptide as substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 90 mins by luminescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.46, ALogP 3.53, HBA 6, HBD 1, PSA 55.79, QED 0.78
Compound (SMILES): C[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5[C@H](C)CN(C(=O)N6CCCC6)C[C@@H]5C)nc34)cn2)CCN1
InChIKey: WOAXRKYXUKTLEM-QRVBRYPASA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: HTRF Assay (3 uM ATP): ALK2 (aa 147-end) was obtained from BPS biosciences. The enzymatic assays were conducted in white 384-well polystyrene plates in a final volume of 8 μL. The inhibitors were serially diluted in DMSO and added to the plate wells prior to addition of the other reaction components. The assays were carried out at 25° C. in the assay buffer (50 mM HEPES, pH 7.1, 10% Glycerol, 0.01% Brij50, 10 mM MgCl2, 1 mM EGTA, 5 mM DTT, and 0.01% BSA), containing 50 nM LANCE Ultra ULight-DNA Topoisomerase 2-alpha peptide (Perkin Elmer TRF0130), and 3 uM ATP. The final concentration of DMSO in the assay was 1% and the enzyme concentration was 2.5 nM for ALK2. The reactions were allowed to proceed for 2-4 hr after which, the reaction was quenched by addition of EDTA at a final concentration of 20 mM along with 1.5 nM LANCE Ultra Europium-anti-phospho-DNA Topoisomerase 2-alpha (Thr1342) antibody (Perkin Elmer TRF0218). The reaction was read on a PHERAstar FS plate reader (BMG Labtech). IC50 determination was performed by fitting percent control activity versus the log of the inhibitor concentration using the IDBS XLFit and GraphPad Prism 5.0 software.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 504.64, ALogP 2.33, HBA 8, HBD 2, PSA 109.41, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cc(-c2cnn(C)c2)ccc1Nc1ccc2c(C(=O)c3c(Cl)c(OC)cc(OC)c3Cl)c[nH]c2n1
InChIKey: ONTQFAKPCCYEBM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged FGFR4 (unknown origin) expressed in baculovirus infected sf21 insect cells incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 591.46, ALogP 6.39, HBA 8, HBD 3, PSA 123.16, QED 0.13
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@H]3CCOC3)s2)c1
InChIKey: JZRRCGQQCZGHEA-XXBNENTESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 490.67, ALogP 4.48, HBA 6, HBD 4, PSA 74.42, QED 0.36
Compound (SMILES): N#CCC(=O)N1CC2(CCC(c3cccc4nc(NC(=O)C5CC5)nn34)CC2)C1
InChIKey: ZFZCKEAERAZUAW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 392.46, ALogP 2.48, HBA 6, HBD 1, PSA 103.39, QED 0.86
Compound (SMILES): [2H]C1([2H])Oc2ccc(/C=C3\N=C(Nc4ccccc4)NC3=O)cc2O1
InChIKey: PGPHHJBZEGSUNE-AAMUNQNUSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 307.31, ALogP 2.35, HBA 5, HBD 2, PSA 71.95, QED 0.84
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NC5CCNCC5)cc4)cc3c21
InChIKey: COCMFVGIJCRLST-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 474.57, ALogP 3.08, HBA 7, HBD 3, PSA 102.21, QED 0.4
Compound (SMILES): C[C@H]1O[C@H]2CC[C@@H](B(O)O)N2C(=O)[C@H]1N
InChIKey: SCYRNOOKYIUAIQ-BWBBJGPYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin)
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 214.03
Compound (SMILES): COc1ccc(C(=O)Cc2ncc(C(=O)Nc3ccncc3)cn2)cc1
InChIKey: JQDMMSOGPFQLQX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 348.36, ALogP 2.56, HBA 6, HBD 1, PSA 94.07, QED 0.69
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c2c(N3CCOCC3)nc(Cl)nc21)Nc1ccccc1
InChIKey: ULOOZIZLBNRNAM-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells assessed as reduction in alphabeta-MeATP-induced intracellular Ca2+ influx pretreated with compound followed by alphabeta-MeATP addition and measured by Fluo-4 dye fluorescence analysis
Measurement: IC50 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 513.39, ALogP 3.42, HBA 8, HBD 1, PSA 94.28, QED 0.4
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(CCc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1
InChIKey: BENMZDAJCRYRCC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 163.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 439.48, ALogP 3.75, HBA 8, HBD 3, PSA 137.88, QED 0.34