lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCNCCc1c[nH]cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: DXASFIGPOLGSCF-UHFFFAOYSA-M
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from Galphai2/Gbeta1gamma2-coupled human recombinant H4R expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 430.62, ALogP 4.33, HBA 3, HBD 2, PSA 47.83, QED 0.27
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C(C)(C)C)c(=O)n1C)c1ccc(Cl)cc1
InChIKey: FOONRUPVEXAUPG-LLVKDONJSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using [3H]-cGMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 359.86, ALogP 3.71, HBA 6, HBD 1, PSA 64.74, QED 0.77
Compound (SMILES): N#Cc1ccccc1Nc1nc2ccc(-c3ccc(NC(=O)CC(F)(F)F)cc3)cn2n1
InChIKey: TUDKYWCYWGTBJX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 436.4, ALogP 4.9, HBA 6, HBD 2, PSA 95.11, QED 0.46
Compound (SMILES): O=C(NCc1ccc(O)cc1)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: DYJLKUQCMPDRLE-KRWDZBQOSA-N
Target: Ataxin-2 (SINGLE PROTEIN), Mus musculus
UniProt: O70305
Assay: Inhibition of recombinant mouse N-terminal polyHis-tagged ATX-beta (Ser49 to Ile862 residues) expressed in HEK293 cells assessed as reduction in cleavage of LPC into LPA and choline using LPC(16:0) as substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 324.38, ALogP 2.2, HBA 3, HBD 2, PSA 69.64, QED 0.89
Compound (SMILES): Cl.Cl.O=C(/C=C\c1ccc(/C=C\C(=O)Nc2ccc(C3=NCCN3)cc2)cc1)NC1=NCCN1
InChIKey: PIIHBAZDGYXSJO-HZPJDNBWSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.5, ALogP 1.78, HBA 6, HBD 4, PSA 106.98, QED 0.53
Compound (SMILES): Cn1cc(-c2cc(NS(C)(=O)=O)cc3ccn(Cc4ccc(F)cc4)c23)c2cc[nH]c(=O)c21
InChIKey: WPUPAOCVMFTOLI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 1181 nM (pChEMBL 5.929999828338623)
Descriptors: MW 464.52, ALogP 4.05, HBA 5, HBD 2, PSA 88.89, QED 0.41
Compound (SMILES): Cc1ccc(OC[C@@H]2C[C@@H]3C[C@@H]3N2)cn1.Cl
InChIKey: YCFGXCSZPHTCMX-NMMPVGNLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 204.27, ALogP 1.52, HBA 3, HBD 1, PSA 34.15, QED 0.81
Compound (SMILES): Cl.N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)NCCc1ccccc1
InChIKey: CGRGKMPVAYGQSX-PKLMIRHRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.25, ALogP 3.22, HBA 2, HBD 2, PSA 55.12, QED 0.85
Compound (SMILES): O=C(O)c1cc(-c2ccn(Cc3ccc(F)cc3)c2)n[nH]1
InChIKey: PPQFEEMOKBWUGX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.28, ALogP 2.76, HBA 3, HBD 2, PSA 70.91, QED 0.77
Compound (SMILES): CC(O)CN1CCC2(CCN(CC[S+]([O-])C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1
InChIKey: IDDVNJZVTRKKQW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 476.63, ALogP 3.97, HBA 4, HBD 1, PSA 49.77, QED 0.59
Compound (SMILES): Cc1noc(C)c1-n1sc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1=O
InChIKey: UFRRVBCGNUSOBK-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 372.23, ALogP 3.02, HBA 7, HBD 0, PSA 70.03, QED 0.71
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(-c3cccc(C(F)(F)F)c3)nc2c1
InChIKey: GIJPBJLOHMBSSM-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K-mdx utrnA-luc cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 369.28, ALogP 5.08, HBA 4, HBD 0, PSA 52.33, QED 0.6
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccc[nH]2)n2c(nc3ccccc32)N1
InChIKey: VHGQLJLLRQYJDM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 336.4, ALogP 3.6, HBA 5, HBD 2, PSA 71.94, QED 0.72
Compound (SMILES): CCOC(=O)c1nc2c(n1C)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)O[C@@H]1C(F)(F)F)C2
InChIKey: ZQTKVSJQTIZFHN-NZPGVSJUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 incubated for 15 mins using Gly-Pro-7-AMC substrate
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 474.43, ALogP 2.98, HBA 7, HBD 1, PSA 82.61, QED 0.54
Compound (SMILES): O=C(Nc1ccc(SC(F)(F)F)c(Cl)c1)c1ccc(CN2CCCCC2)cc1
InChIKey: WPWIBAJORWQXGH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in baculovirus infected insect cell microsomes using vivid DBOMF as substrate preincubated for 10 mins followed by substrate addition and measured after 25 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 428.91, ALogP 6.19, HBA 3, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): COc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCC3c2ccc(F)c(F)c2F)ccn1
InChIKey: GIDDAGWISFCFQW-CBPFSQIZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 498.55, ALogP 4.74, HBA 7, HBD 1, PSA 68.1, QED 0.51
Compound (SMILES): Cc1[nH]c(C(=O)N2CCC2)c(C)c1Cc1ccc(C(F)(F)F)cn1
InChIKey: XASOCGLMFQQEEB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.35, ALogP 3.48, HBA 2, HBD 1, PSA 48.99, QED 0.93
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(-c2ccsc2)c(Nc2nc3ccc(F)c(Cl)c3[nH]2)c1
InChIKey: GDEJLRGZAJIAAO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin)
Measurement: IC50 = 10350 nM (pChEMBL 4.989999771118164)
Descriptors: MW 462.96, ALogP 5.27, HBA 5, HBD 3, PSA 86.88, QED 0.36
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CC[C@H](F)C[C@@H]2C)c(Cl)c1Cl)C(F)(F)F
InChIKey: USDMFVQYIFPILC-AVGNSLFASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 663.54, ALogP 4.81, HBA 7, HBD 3, PSA 128.7, QED 0.35
Compound (SMILES): CC(C)(C)CNCCc1c[nH]c2c1C(=O)C(c1cccnc1)=CC2=O
InChIKey: VEOLSQVPTKSVQG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 337.42, ALogP 3.05, HBA 4, HBD 2, PSA 74.85, QED 0.82
Compound (SMILES): COc1c(S(C)(=O)=O)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1CC(c2ncc(C(F)(F)F)cc2F)C1
InChIKey: UPFABNWBCSMOPR-JTQLQIEISA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of GlyT1 in rat primary cortical neurons assessed as reduction in radiolabeled glycine uptake by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 544.45, ALogP 4.22, HBA 6, HBD 0, PSA 85.8, QED 0.51
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](N)CCC(=O)NCCCC[C@H](C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC3=O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O
InChIKey: KVAQWDSPULTKDL-WIOYKYSPSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response measured after 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1804.05
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@@H]3C[C@@H]4C[C@H]3C[C@@H]4CC#N)c12
InChIKey: KGKZRAAHCZTDQA-NNYUYHANSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 282.35, ALogP 2.6, HBA 3, HBD 2, PSA 85.33, QED 0.89
Compound (SMILES): COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C[C@@H](C)O)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc(OC)c1O
InChIKey: YIVCBJPEYMTDRH-PUZWTLIVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 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 by FRET based assay
Measurement: IC50 = 11.78 nM (pChEMBL 7.929999828338623)
Descriptors: MW 626.65, ALogP 3.2, HBA 8, HBD 4, PSA 145.63, QED 0.23
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CCN(C(=O)C5CCCCC5)CC4)cc(C)nn23)cc1OC
InChIKey: GJKMWGSWTYCUER-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 477.61, ALogP 4.26, HBA 7, HBD 0, PSA 72.2, QED 0.55
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccc(C(N)=O)cc4)c(C)c3c2)CC1
InChIKey: IJARTFQPEMMLIZ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 390.53, ALogP 3.64, HBA 3, HBD 3, PSA 74.15, QED 0.6
Compound (SMILES): CC[C@@H](C)[C@@H](NC1CCCCC1)C(=O)N1C[C@](O)(CC)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: ZCDZQESCUOZOOO-SVGVZATMSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 509.7, ALogP 3.51, HBA 6, HBD 4, PSA 120.58, QED 0.41
Compound (SMILES): O=C(O)CCC(=O)N1CCc2c(n(Cc3ccccc3)c3ncccc23)C1
InChIKey: DPIAUOVJFHOQRJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 363.42, ALogP 2.83, HBA 4, HBD 1, PSA 75.43, QED 0.76
Compound (SMILES): CCC(=O)NCCOc1cccc2[nH]c(-c3n[nH]c4ccccc34)cc12
InChIKey: OQRCSXYAOCWSCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 348.41, ALogP 3.62, HBA 3, HBD 3, PSA 82.8, QED 0.47
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2cccc3cc[nH]c23)c1=O
InChIKey: YKBANUWUMIGWPE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 364.41, ALogP 1.63, HBA 4, HBD 3, PSA 95.99, QED 0.64
Compound (SMILES): CN(C)CCCCCSC1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1
InChIKey: IYNXGCFEGLGMQK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of human Cav3.3 expressed in tsA-201 cells by patch clamp electrophysiology
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 576.81, ALogP 8.07, HBA 5, HBD 1, PSA 47.94, QED 0.17
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(C)c(=O)c2cc1F
InChIKey: XMWOJSMJCXFDED-SDNWHVSQSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 450.6, ALogP 5.51, HBA 5, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): C=C1CC(CI)(c2ccc(F)cc2)OC1=O
InChIKey: FOZKWAUFYAUUMI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 332.11, ALogP 2.96, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): CCCCCc1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: RDLRLKRSYAOYCC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human partial length BRD9 (R130 to V259 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.54, ALogP 2.88, HBA 6, HBD 1, PSA 53.4, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: UAQWWYCFJATMOR-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 497.59, ALogP 4.63, HBA 6, HBD 1, PSA 98.77, QED 0.38
Compound (SMILES): N#Cc1ccnc(Oc2nn(C3CCC3)c3ncnc(N)c23)c1
InChIKey: HYHIGDZFHQTHIW-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition Assay: Certain of the compounds prepared as described above were assayed to determine their IC50 for inhibition of T. gondii CDPK1 (tgCDPK1). At least three independent replicates of the assay were conducted for each compound tested.
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 307.32, ALogP 2.19, HBA 8, HBD 1, PSA 115.53, QED 0.79
Compound (SMILES): Nc1cccc(C(=O)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)c1
InChIKey: NFGHRHNIQQKEPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 87.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 352.42, ALogP 2.81, HBA 4, HBD 2, PSA 103.25, QED 0.56
Compound (SMILES): CCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc21
InChIKey: REPCEIPSIPNRSG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 473.58, ALogP 3.73, HBA 8, HBD 1, PSA 77.07, QED 0.6
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCn1cc(Cn2c3ccccc3c3ccccc32)nn1
InChIKey: WYHWNIJGDUGMLC-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 401.43, ALogP 3.55, HBA 8, HBD 0, PSA 96.6, QED 0.32
Compound (SMILES): CNC(=O)[C@H](N)Cc1ccc(Cl)cc1Cl.Cl
InChIKey: ULUDWDVHAPMHFC-SBSPUUFOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 247.12, ALogP 1.61, HBA 2, HBD 2, PSA 55.12, QED 0.85
Compound (SMILES): NC1CC1/C=C\c1ccccc1
InChIKey: TZMYYZQXSJIVJU-SREVYHEPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system using ART-K(Me1)-QTARKSTGGKAPRKQLAGGK(Biotin) as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 159.23, ALogP 2.05, HBA 1, HBD 1, PSA 26.02, QED 0.7
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)[C@@H](NC(=O)c2ccc(Oc3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: BVMDDGJPMATKHM-WAQYZQTGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition and measured for 15 mins by FRET assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 599.69, ALogP 6.15, HBA 5, HBD 5, PSA 138.56, QED 0.09
Compound (SMILES): COc1ccc(C(=O)N2[C@H](C)CN(C(=O)c3ccc(OC)c(F)c3)C[C@H]2C)c(F)c1
InChIKey: LHQJZZXIERODLM-ZIAGYGMSSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 418.44, ALogP 3.36, HBA 4, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): Cc1scc2c1N(C(=O)CN1CCN(CCCCCCCCCCNC(=O)Cc3ccc4c(c3)C(C)(C)C3=C5C=C6C7=[N+](CCC6OC5CCN34)c3ccc(S(=O)(=O)[O-])cc3C7(C)C)CC1)c1ccccc1NC2=O
InChIKey: IXAIIFCFPQJBJF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K9 cell membranes measured after 3 hrs by radioligand competition binding assay
Measurement: Ki = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 1054.39
Compound (SMILES): Cc1[nH]c(C(=O)NC2CC2)c(C)c1Oc1ccc(C(F)(F)F)nc1
InChIKey: RGLZOFUOSSLLMC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.32, ALogP 3.73, HBA 3, HBD 2, PSA 67.01, QED 0.89
Compound (SMILES): Cc1nn(-c2ccccn2)c2ncc(C(=O)N(C)C)cc12
InChIKey: YVWJYWHVDLHPLM-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 281.32, ALogP 1.83, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): COc1cc(Nc2cnc3c(N4C[C@@H](C)O[C@@H](C)C4)snc3c2)cc(OC)c1OC
InChIKey: URNUYRHLCMIPQU-BETUJISGSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 430.53, ALogP 4.07, HBA 9, HBD 1, PSA 77.97, QED 0.63
Compound (SMILES): Cl.N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)NC1Cc2ccccc2C1
InChIKey: DXHCIVGGZCFQOP-UNTBIKODSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 349.26, ALogP 3.15, HBA 2, HBD 2, PSA 55.12, QED 0.89
Compound (SMILES): COc1cc2c(cc1OC)/C(=C/CCCN(C)Cc1ccccc1)OC2=O
InChIKey: UOPVONHLTYASBY-ODLFYWEKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 367.45, ALogP 4.13, HBA 5, HBD 0, PSA 48, QED 0.52
Compound (SMILES): CC(=O)Nc1cccc(Sc2ncc(N3CCC(C)(N)CC3)nc2N)c1Cl
InChIKey: KDPLMAKRPXUQEV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins in presence of bis-phosphorylated IRS1 peptide by fluorescence assay
Measurement: IC50 = 98.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 406.94, ALogP 3.14, HBA 7, HBD 3, PSA 110.16, QED 0.71
Compound (SMILES): O=c1[nH]nc2nc(-c3ccc(F)cc3)c3ccccc3n12
InChIKey: ODKMNAYCPBLZRN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGluR2 by FLIPR assay
Measurement: IC50 = 1378 nM (pChEMBL 5.860000133514404)
Descriptors: MW 280.26, ALogP 2.38, HBA 4, HBD 1, PSA 63.05, QED 0.58
Compound (SMILES): O=c1cc(-c2cc(O)c(O)c(O)c2)c2ccc(O)c(O)c2o1
InChIKey: RMBPKVAAYUHIGZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.34
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3ccccc3)CCCCC2)cc1
InChIKey: ZHFCNCRIUJDUAO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 338.41, ALogP 3.65, HBA 3, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): c1ccc(CCCNC2CCc3ccsc3CC2)cc1
InChIKey: RNWBMEUYJXOGEO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 120 mins by scintillation counting method
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 285.46, ALogP 4.22, HBA 2, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN1CCOCC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: JVNACELYFBDLLA-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type 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: Ki = 8.45 nM (pChEMBL 8.069999694824219)
Descriptors: MW 518.68, ALogP 1.34, HBA 7, HBD 3, PSA 125.2, QED 0.36
Compound (SMILES): Cc1ccccc1Nc1nc(NC2CC2)ncc1Cl
InChIKey: ZRNBMFSRMMNDAY-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.76, ALogP 3.76, HBA 4, HBD 2, PSA 49.84, QED 0.89
Compound (SMILES): Cc1cc(-c2cn(C)c(=O)c3ccoc23)cc2cn(C3CCNCC3)nc12
InChIKey: ZDDPECPWLZOLGO-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl)amino)-6-oxohexyl)-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium trifluoroacetate from biotinylated human TLR8 extracellular domain (27 to 827 residues) expressed in Drosophila S2 cells after 30 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 362.43, ALogP 3.38, HBA 6, HBD 1, PSA 64.99, QED 0.59
Compound (SMILES): COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1[N@](C2)C[C@H]3OC(=O)c1ccco1
InChIKey: ACGKVNROJFXVAW-IYACCRBMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.44, ALogP 2.65, HBA 8, HBD 0, PSA 79.6, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(O)n1)C(=O)[C@@]1(C)CO1
InChIKey: MTJWNVDNCAUYPQ-FSDPBTBWSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 1005.61 nM (pChEMBL 6)
Descriptors: MW 536.63, ALogP 2.01, HBA 7, HBD 3, PSA 141.23, QED 0.37
Compound (SMILES): CN1c2ccc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)cc2C(C)(C)C(=O)C1(C)C
InChIKey: LTMWGYHCXAKNCD-UHFFFAOYSA-N
Target: Stress-70 protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P38646
Assay: Binding affinity to mortalin substrate binding domain (unknown origin)
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.52, ALogP 4.48, HBA 5, HBD 2, PSA 87.51, QED 0.44
Compound (SMILES): Nc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NCC(=O)N2CCOCC2)C2CC2)cc1
InChIKey: OCLSIWWPHGXDIP-BJKOFHAPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by FRET assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 502.64, ALogP 0.84, HBA 7, HBD 3, PSA 125.2, QED 0.39
Compound (SMILES): CCSc1cc([C@](O)(CCN(C)C)[C@H](c2ccccc2)c2cc3cc(Br)ccc3nc2OC)cc(SCC)n1
InChIKey: FHRAUVGPQWCRCF-BVRKHOPBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 626.69, ALogP 7.6, HBA 7, HBD 1, PSA 58.48, QED 0.16
Compound (SMILES): Cc1cc(SC2CCC2)c(CNC(=O)c2c(C)n([C@H](C)C3CCN(CC(F)(F)F)CC3)c3ccccc23)c(=O)[nH]1
InChIKey: LBDNSZFBOIGWRL-LJQANCHMSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPATGGVKKP-NTPEGBiot peptide as substrate preincubated with [3H]SAM for 4 to 5 hrs followed by substrate addition and measured after 20 hrs by Topcount reader analysis
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 574.71, ALogP 6.36, HBA 5, HBD 2, PSA 70.13, QED 0.33
Compound (SMILES): CNC(=O)c1cc(C(=O)NCCC2CCCNC2)cn(Cc2ccccc2)c1=O.Cl
InChIKey: HSBBDOOQPVYSFD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.49, ALogP 1.38, HBA 5, HBD 3, PSA 92.23, QED 0.66
Compound (SMILES): CC(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CN(C)CC3)c1
InChIKey: ZLQKLIKDFOCEBV-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 1266 nM (pChEMBL 5.900000095367432)
Descriptors: MW 497.6, ALogP 4.17, HBA 7, HBD 3, PSA 108.06, QED 0.34
Compound (SMILES): Fc1ccc(C2CCn3nc(N[C@@H]4[C@@H]5CC[C@H]4CN(c4ccnc(C(F)(F)F)c4)C5)nc32)c(F)c1F
InChIKey: HCLKTNUKPJYBPJ-QRWWSQIYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 508.47, ALogP 4.97, HBA 6, HBD 1, PSA 58.87, QED 0.4
Compound (SMILES): CCn1cc(C(=O)N/N=C/c2ccc(F)cc2)c2cc(-c3nc(CN4CCCCC4)cs3)ccc21
InChIKey: ZMHVDTUBXTXFLD-WKULSOCRSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 489.62, ALogP 5.67, HBA 6, HBD 1, PSA 62.52, QED 0.27
Compound (SMILES): CC(C)=CCC/C(C)=C/CC1=C(C)C(=O)C(O)=C(O)C1=O
InChIKey: SCYBNUZJSJCQLI-DHZHZOJOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in formation of 4-quinolinol using kynuramine as substrate preincubated with substrate for 10 mins followed by enzyme addition and measured after 20 mins by fluorescence based microplate reader assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 290.36, ALogP 3.87, HBA 4, HBD 2, PSA 74.6, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(/N=N/c2cccc(OC[C@@H](O)CNC(C)C)c2)cc1
InChIKey: GOCXGVDYTPLVSS-SMIQVMJNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at ADRB2 endogenously expressed in HEK293 cells transfected with cAMP FRET biosensor assessed as inhibition of cimaterol-induced response pre-incubated for 45 mins under dark conditions by FRET assay
Measurement: IC50 = 593.88 nM (pChEMBL 6.230000019073486)
Descriptors: MW 370.45, ALogP 3.8, HBA 6, HBD 3, PSA 95.31, QED 0.59
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OC3CN(C[C@H]4C[C@@H]4F)C3)cc2F)N1CC(C)(C)F
InChIKey: MMBRRUBQPALHCV-AZSYUZPISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 515.6, ALogP 5.95, HBA 3, HBD 1, PSA 31.5, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)O)C(c1ccccc1)c1ccccc1
InChIKey: ANELJGXPPPDOLX-DZJKQVLUSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV NS3/4a protease
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 916.93, ALogP 1.27, HBA 10, HBD 10, PSA 323.8, QED 0.06
Compound (SMILES): CNC(=O)C1Nc2c(OC)cccc2C2C=CCC12
InChIKey: XRCPEQJBYOOACD-UHFFFAOYSA-N
Target: Protein FosB (SINGLE PROTEIN), Homo sapiens
UniProt: P53539
Assay: Inhibition of recombinant Hi6-tagged deltaFOSB (unknown origin) expressed in insect cells interaction with TAMRA labeled 5'-GTCGGTGACTCAAAACA-3' AP1 oligonucleotide measured after 15 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.32, ALogP 1.9, HBA 3, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): O=C(O)C1CCN(c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIKey: XTYYFZCQCKEYKG-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 293.67, ALogP 3.27, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): CCN(CC)C(=O)C1=C(C)NC(=S)NC1c1ccc(Cl)cc1
InChIKey: VQLCWAHRUJZRHW-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate pre-incubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 337.88, ALogP 3, HBA 2, HBD 2, PSA 44.37, QED 0.83
Compound (SMILES): CC(C)=CCN(C(=O)CCN1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)c1ccc2c(C)cc(=O)oc2c1
InChIKey: IXDSTMKTHVBICO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of N-terminal Met/His6-tagged recombinant human ALDH1A1 (Ser2-Ser501 residues) expressed in Escherichia coli cells using propionaldehyde as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 29340 nM (pChEMBL 4.53000020980835)
Descriptors: MW 532.6, ALogP 4.16, HBA 7, HBD 0, PSA 117.21, QED 0.19
Compound (SMILES): CCn1c(=O)sn(-c2cccc3ccccc23)c1=O
InChIKey: SSEAYKIDGJBGII-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 272.33, ALogP 2.23, HBA 5, HBD 0, PSA 44, QED 0.72
Compound (SMILES): CC[C@H](C)C(=O)OC1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4ccc(O)c(OC)c4)C(=O)O3)[C@H]21
InChIKey: XGCZRGJUCNQVCO-KQFRZQFWSA-N
Target: Integrin alpha-L/beta-2 (LFA-1) (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of human integrin alphaL beta2 assessed as reduction in integrin alphaL beta2/ICAM1 protein-protein interaction by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 596.77, ALogP 5.76, HBA 7, HBD 2, PSA 114.4, QED 0.31
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1
InChIKey: DKYUUKRMMHLYCZ-GOSISDBHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 535.54, ALogP 6.08, HBA 6, HBD 1, PSA 81.18, QED 0.25
Compound (SMILES): CC(C)CCc1cn(-c2ccc(NC(=O)Nc3ccccc3F)cc2)nn1
InChIKey: WZFOQCLRNWZEPP-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of recombinant full length human His-tagged DDX3X expressed in Escherichia coli using dsRNA as substrate measured after 40 mins in presence of ATP by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 367.43, ALogP 4.64, HBA 4, HBD 2, PSA 71.84, QED 0.67
Compound (SMILES): O=S(=O)(Nc1cn(-c2ccccc2)cn1)c1cc(Br)cc(Cl)c1O
InChIKey: XMFFLMGSEPXKEH-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant human His/FLAG-tagged WDR5 (22 to 334 residues) expressed in Escherichia coli expression system using FITC-AHx-SEEEIDVVSV as substrate by fluorescence polarization assay
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 428.7, ALogP 3.79, HBA 5, HBD 2, PSA 84.22, QED 0.66
Compound (SMILES): COc1cc2c3c(c1OCC1CC1)-c1cc(NC(N)=O)ccc1CC3N(C)CC2
InChIKey: XFDCUFWOZUFWCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-WAY100635 from human 5-HT1A receptor expresssed in stable CHO cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 393.49, ALogP 3.73, HBA 4, HBD 2, PSA 76.82, QED 0.81
Compound (SMILES): NC(=O)[C@@H]1CC[C@@H](c2ccc(OCc3ccccc3F)cc2)N1
InChIKey: JESCETIFNOFKEU-IRXDYDNUSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 314.36, ALogP 2.68, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): COc1cccc(C(=O)N2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)c1
InChIKey: BTNRBEYZOCOTRY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 87.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 403.46, ALogP 0.94, HBA 5, HBD 1, PSA 110.01, QED 0.82
Compound (SMILES): CCCCCCC[C@@H]1[C@@H](/C(=C/C=C/C(=O)O)CO)[C@@H](/C=C/C(=O)O)C(COC(C)=O)=C[C@H]1CCCCCCC
InChIKey: YWKMKHYQKKHVRS-JDLQQGKWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured after every 30 secs for 10 mins by photometric method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 546.75, ALogP 6.88, HBA 5, HBD 3, PSA 121.13, QED 0.05
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3ccc(-c4ccc(OCc5ccccc5)nc4)cc3)CCCC2)cc1
InChIKey: UTAVZNIMEWGFRX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 507.59, ALogP 5.9, HBA 5, HBD 3, PSA 100.55, QED 0.2
Compound (SMILES): C[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(C)c4)ncc3F)C[C@]12NC(=O)[C@@H]1C[C@H]1C#N
InChIKey: AJIADPABISZKBM-OKIDVHRISA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 assessed as level of phosphorylation in presence of peptide substrate 5FAM-KKSRGDYMTMQID and ATP by mobility shift assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 396.43, ALogP 1.19, HBA 8, HBD 2, PSA 111.76, QED 0.78
Compound (SMILES): COc1cc(NC(=O)c2cc(Cl)ccc2O)cc(OC)c1
InChIKey: KVUDBNVXTFHBME-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 307.73, ALogP 3.32, HBA 4, HBD 2, PSA 67.79, QED 0.91
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@H](c2cccc(C)c2)c2cc3cc(Br)ccc3nc2OC)cc(OC(C)C)n1
InChIKey: BNHDNLNGEQJFHJ-XLJNKUFUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 608.58, ALogP 6.48, HBA 7, HBD 1, PSA 76.94, QED 0.21
Compound (SMILES): O=C(NO)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)cc2)cc1
InChIKey: RBHBHBHVVOZJLM-DEOSSOPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 1981 nM (pChEMBL 5.699999809265137)
Descriptors: MW 473.53, ALogP 3.19, HBA 5, HBD 3, PSA 107.97, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](CCCCSCC(=O)C(F)(F)F)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: ZCQUKODSCJWNBV-HLOYXIQTSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 642.74, ALogP 2.78, HBA 7, HBD 3, PSA 133.91, QED 0.3
Compound (SMILES): CC(C)Oc1cc(N2CCOC3CC32)nc2c(-c3ccn[nH]3)nccc12
InChIKey: UFIHJBPJNYJZNZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 351.41, ALogP 2.78, HBA 6, HBD 1, PSA 76.16, QED 0.78
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccccc2)ncc1Cl
InChIKey: NOOFBPBPJIKXSG-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.79, ALogP 4.93, HBA 4, HBD 2, PSA 49.84, QED 0.72
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)C
InChIKey: XSUWBMBXPQMKTC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.33, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CC1
InChIKey: KWGARBYHIQLXRK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src expressed in Escherichia coli BL21 using Abltide peptide as substrate incubated for 20 to 40 mins by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.28, ALogP 2.95, HBA 7, HBD 1, PSA 91.74, QED 0.79
Compound (SMILES): O=C(O)CNC(=O)c1ccc(NC(=O)Nc2cc3cc(Br)ccc3o2)cc1
InChIKey: JHDWJGMOPFYHKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 432.23, ALogP 3.65, HBA 4, HBD 4, PSA 120.67, QED 0.49
Compound (SMILES): CCC(C)Oc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)c(OC)c2)cc1
InChIKey: SMGNMRUFKYZMRN-JXTMEZONSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 394.47, ALogP 5.32, HBA 5, HBD 2, PSA 75.99, QED 0.34
Compound (SMILES): CC(=O)N1CC[C@@H](Oc2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)C1
InChIKey: PSRAQHWFXUQJBU-MRXNPFEDSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 399.88, ALogP 3.63, HBA 4, HBD 0, PSA 62.74, QED 0.79