lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)OCc5ccccc5)C4)cc(C)nn23)cc1OC
InChIKey: LHRNJVHQFGJRLK-JOCHJYFZSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 501.59, ALogP 4.54, HBA 8, HBD 1, PSA 90.22, QED 0.4
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cnn(-c3cccc(NC(=O)CCCCCCC(=O)NO)c3)c2C)c(=O)[nH]1
InChIKey: ONNBAIYKHCDJOC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using AMC-K(Ac)GL as substrate by fluorescence based assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 522.61, ALogP 3.2, HBA 7, HBD 5, PSA 158.21, QED 0.14
Compound (SMILES): Cc1cc(C(=O)O)c(C)n1-c1cc(Cl)ccc1Cl
InChIKey: XPTUDLUPEATSEJ-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 284.14, ALogP 4.1, HBA 2, HBD 1, PSA 42.23, QED 0.9
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCN(c3c(F)ccc(Cl)c3F)C(=O)C1=O)c1cc-2ccn1
InChIKey: NGYSIJLWIIDPHC-GYCJOSAFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor11a using pyro-Glu-Pro-Arg-pNA(para-nitroaniline) substrate by spectrophotometry
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 612.03, ALogP 5.53, HBA 6, HBD 2, PSA 120.94, QED 0.3
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: DBMGVYFHHSYLCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HT2A receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of serotonin hydrochloride-induced calcium flux preincubated for 1 hr followed by serotonin hydrochloride addition by calcium 6 dye based FLIPR assay
Measurement: IC50 = 2018 nM (pChEMBL 5.699999809265137)
Descriptors: MW 491.63, ALogP 4, HBA 4, HBD 1, PSA 78.95, QED 0.58
Compound (SMILES): FC(F)(F)Oc1cccc(-n2nnnc2N2CCN(c3ncnc4sc5c(c34)CCC5)CC2)c1
InChIKey: UUSIWJNCSDXNSO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 488.5, ALogP 3.38, HBA 10, HBD 0, PSA 85.09, QED 0.43
Compound (SMILES): C#CCSC[C@@H](N)C(=O)NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: AWSPGHKZBALWLX-GOSISDBHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine chloride as substrate peincubated for 15 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 431.01, ALogP 3.38, HBA 5, HBD 3, PSA 80.04, QED 0.42
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cn2)ncc1Cl
InChIKey: QFTKYJVUSSEJCS-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 395.9, ALogP 3.73, HBA 7, HBD 3, PSA 78, QED 0.61
Compound (SMILES): COc1cc(O)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C[C@@H](C)O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIKey: MEMKKQYENMROMA-FMNCTDSISA-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 = 102.1 nM (pChEMBL 6.989999771118164)
Descriptors: MW 603.65, ALogP 2.09, HBA 10, HBD 4, PSA 188.77, QED 0.16
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(Br)c1-c1ccccc1
InChIKey: ORMANWZYAVCKFH-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from recombinant human 6His-tagged FABP4 expressed in Escherichia coli BL21 DE3 incubated for 15 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based assay
Measurement: Ki = 262.9 nM (pChEMBL 6.579999923706055)
Descriptors: MW 368.23, ALogP 5.56, HBA 2, HBD 2, PSA 49.33, QED 0.63
Compound (SMILES): COc1ccccc1-c1nnc(-c2ccc(C(=O)NNS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)cc2)o1
InChIKey: YQUMUENGLFKEDT-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 553.81, ALogP 5, HBA 7, HBD 2, PSA 123.42, QED 0.24
Compound (SMILES): CCOc1cccc(-n2c(C)cc(C(=O)O)c2C)c1
InChIKey: FNUGYQJJZPCNIK-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 259.31, ALogP 3.19, HBA 3, HBD 1, PSA 51.46, QED 0.92
Compound (SMILES): Cc1ncc(C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)s1
InChIKey: XKCLVJDWWFJQQN-HVKVQIKGSA-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 = 114.78 nM (pChEMBL 6.940000057220459)
Descriptors: MW 673.84, ALogP 3.46, HBA 8, HBD 3, PSA 150.1, QED 0.22
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2ccc3c(c2)OCO3)CC1
InChIKey: AUHBCEPSHULZRH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 435.45, ALogP 3.92, HBA 5, HBD 1, PSA 63.69, QED 0.77
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)C4CCOCC4)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: MOUJEPHEVLTVGE-UGKGYDQZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [His[125I]]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 505.64, ALogP 0.69, HBA 6, HBD 3, PSA 123.84, QED 0.49
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(C)=O)Cc2ccc(cc2)OCCCCCNC1=O
InChIKey: QFYCSALFENTAIR-XYPUQJIVSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6/GST-tagged human SIRT1 deacetylation activity using SIRT1 acetyl-lysine as substrate in presence of beta-NAD+ after 10 mins by reversed-phase HPLC analysis
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 873.16, ALogP 1.31, HBA 11, HBD 9, PSA 250.56, QED 0.06
Compound (SMILES): N=S1(=O)CC(Nc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: IZFWCQWBJATDGT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 419.24, ALogP 2.06, HBA 8, HBD 4, PSA 136.49, QED 0.26
Compound (SMILES): CNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)[C@H](NC(=O)c3cccc(C)c3F)C3CCCCC3)CC2)C1=O
InChIKey: VEUHXNSTBPQLMM-MUUNZHRXSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells using synthetic substrate FS-3 by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 577.7, ALogP 3.23, HBA 5, HBD 2, PSA 102.06, QED 0.53
Compound (SMILES): C#CCO[C@@H]1C[C@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCC)[C@@H]2CC[C@@]1(C)C3
InChIKey: WUAZCTBTBDLXRO-CVZNFPJNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 32374.2 nM (pChEMBL 4.489999771118164)
Descriptors: MW 386.58, ALogP 5.37, HBA 3, HBD 0, PSA 35.53, QED 0.48
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)SCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: BWIVUWLFNTXDHU-WFMPWKQPSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human EZH2 using core histone as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 464.4, ALogP -1.32, HBA 13, HBD 6, PSA 229.16, QED 0.24
Compound (SMILES): CN(CCc1ccccc1)C(=O)C(=O)CCc1ccc(Cl)cc1
InChIKey: YIBFCBAFHNFNGC-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.83, ALogP 3.54, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): CCCn1c2c(c3c(OC)cc(OC)cc31)CCn1c-2nc2ccccc2c1=O
InChIKey: ZPJYKSVUANUODM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 19760 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.46, ALogP 4, HBA 6, HBD 0, PSA 58.28, QED 0.53
Compound (SMILES): Cc1sc2ncnc(SCC(=O)N3CCn4c(nnc4C(F)(F)F)C3)c2c1Cl
InChIKey: GHDGSRAQIPEOQA-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 448.88, ALogP 3.4, HBA 8, HBD 0, PSA 76.8, QED 0.45
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(O)c(C(=O)/C=C/c3cccc(-c4ccc5c(c4)OCCO5)c3C)c2)CC1
InChIKey: LJJXQSLFWWKJQH-JXMROGBWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 512.61, ALogP 4.7, HBA 6, HBD 1, PSA 79.31, QED 0.38
Compound (SMILES): Nc1nc(N)c2nc3c4ccccc4c4ccccc4c3nc2n1
InChIKey: MKPYEIIASNCWAT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.34, ALogP 3.04, HBA 6, HBD 2, PSA 103.6, QED 0.34
Compound (SMILES): CN(c1ccnc(Nc2ccc(C(N)=O)cc2)n1)C1CCCCC1
InChIKey: IXHHBCLGJOFBRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 325.42, ALogP 3.09, HBA 5, HBD 2, PSA 84.14, QED 0.88
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2cccc2CN2CCN(C)CC2)nc1)c1ccccc1
InChIKey: OXHBDBQLFLEDPO-FLWNBWAVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST fused human VEGFR2 cytoplasmic domain (790 to 1356 (end) residues) expressed in baculovirus expression system using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 548.65, ALogP 4.34, HBA 8, HBD 2, PSA 91.73, QED 0.26
Compound (SMILES): CC(C)CNc1ncc(Br)n2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: NBAXGQMDAKCKIW-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 428.33, ALogP 4.12, HBA 5, HBD 2, PSA 71.32, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(NS(=O)(=O)c3cccnc3)n2)cc1
InChIKey: NNJJMKNLLZLZBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli BL21 (DE3) using 4-nitrophenyl acetate as substrate incubated for 10 mins prior to testing by spectrophotometric method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 406.45, ALogP 1.06, HBA 8, HBD 3, PSA 157.03, QED 0.55
Compound (SMILES): CCC(=O)N1CCN(c2nc(-c3cnn(C)c3)ncc2C#N)C[C@H]1C
InChIKey: ZWGCULJAABCIOL-GFCCVEGCSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p110delta/untagged full-length p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 339.4, ALogP 1.2, HBA 7, HBD 0, PSA 90.94, QED 0.83
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2cccc(C)c2F)cc(OC(F)F)n1
InChIKey: SDKPYUVMRXCYRP-DLFZDVPBSA-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 580.61, ALogP 5.54, HBA 8, HBD 1, PSA 100.73, QED 0.25
Compound (SMILES): COc1cccc(Cn2cnc3sc(-c4cccc5[nH]ccc45)cc3c2=O)c1
InChIKey: KWTDNXQTKUOXLE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.46, ALogP 4.66, HBA 5, HBD 1, PSA 59.91, QED 0.49
Compound (SMILES): Nc1cc(-c2cc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc3s2)ccn1
InChIKey: NVCOFSKWCYVDML-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 402.4, ALogP 4.17, HBA 6, HBD 1, PSA 73.8, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(Oc3ccccc3)ccc2COC2CN(C#N)C2)cc1
InChIKey: IQWAOZKOMILBHW-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 386.45, ALogP 4.84, HBA 5, HBD 0, PSA 54.72, QED 0.54
Compound (SMILES): CN1CCN(c2cc(-c3ccncc3)c(-c3ccccc3)nn2)CC1
InChIKey: CXPCCLCRWYXEET-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 331.42, ALogP 2.96, HBA 5, HBD 0, PSA 45.15, QED 0.74
Compound (SMILES): CN1CCN(C/C=C/C(=O)N2CCCOc3cc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4cc32)CC1
InChIKey: JZSLBYPPQDZSSP-XVNBXDOJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human KB cells assessed as reduction in EGF-stimulated EGFR phosphorylation preincubated for 1 hr followed by EGF stimulation and measured after 6 mins by ELISA
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 617.12, ALogP 5.66, HBA 8, HBD 1, PSA 83.06, QED 0.25
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1sc(S(C)(=O)=O)c2c1CCC(F)(F)[C@H]2O
InChIKey: QFZKXBTWZMBVOS-NSHDSACASA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of human recombinant His6Gb1-tagged HIF2alpha PAS B domain (240 to 350 residues)/human recombinant His6/FLAG-tagged ARNT PAS B domain (356 to 470 residues) interaction incubated for 15 mins by by AlphaScreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.39, ALogP 3.19, HBA 6, HBD 1, PSA 72.19, QED 0.76
Compound (SMILES): Cn1cc(-c2cnc(NC(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)cn2)cn1
InChIKey: BNJIGTSAPAJMFC-XMMPIXPASA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Biochemical Assay: The full length p300 SPA assay was run following the same protocol as p300 HAT SPA assay, but used 6 nM purified full length p300 (purchased from Active Motif) in place of the purified p300-HAT domain.Select compounds were also evaluated in a H3K18Ac MSD cellular assay that measures the ability of compounds to inhibit the the acetylation of chromatin at H3K18, a process catalyzed by p300 and CBP. In a typical experiment the p300 HAT inhibitory activity inside cells of the compounds described herein was determined in accordance with the following experimental method. 20 k HCT-116 cells per well are plated in 75 μL RPMI+10% FBS media the night before treatment. Compounds plated in DMSO at 4× final concentration are resuspended in 30 μL RPMI+10% FBS, then 25 μL is combined with corresponding wells containing cells. Treated cells are incubated for 2 hr at 37° C., then lysed in 500 μL final volume and frozen at −80° C. MSD plates (Meso Scale Discovery) are coated overnight at 4° C. with 60 μL 1:500 α-total histone antibody (Millipore MAB3422) in PBS. Plates are then blocked with 5% BSA in TBST shaking at RT for 1 hr, washed, and 30 μL lysate added to each well for 2 hr shaking at RT. Plates are washed and 25 μL 1:216 α-H3K18ac antibody (CST 9675) in PBS added, then incubated for 1 hr shaking at RT. Plates are washed again, then 25 μL 1:1000 Sulfo-Tag goat α-rabbit antibody (Meso Scale Discovery R32Ab-1) in PBS is added for 1 hr shaking at RT. Plates are washed once more, then 150 μL 1× Read Buffer (MSD #R92TD-3) is added to all wells and read on MSD SECTOR Imager 2400 using the conventional read setup.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 437.51, ALogP 3.26, HBA 7, HBD 2, PSA 108.52, QED 0.44
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1CCCN1Cc1ccc(OCc2ccc(-c3nn[nH]n3)cc2)cc1
InChIKey: PJUOBMRMBUYWIP-VWLOTQADSA-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 468.56, ALogP 3.73, HBA 6, HBD 2, PSA 96.03, QED 0.39
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3C(O)Cc3cccnc32)CC1
InChIKey: GXGJCQKYFGCNLT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human H1 histamine receptor expressed in CHO cells after 1 hr by calcium 5 dye-based FLIPR assay
Measurement: Kd = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 398.89, ALogP 4.38, HBA 4, HBD 1, PSA 62.66, QED 0.77
Compound (SMILES): C[C@H](C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)c3cccc(Cl)n3)(C1)C2
InChIKey: MQCDRDZKKHQOAK-ASVYPPMBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells using L-tryptophan as substrate incubated for 48 hrs by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 387.84, ALogP 3.8, HBA 3, HBD 2, PSA 71.09, QED 0.77
Compound (SMILES): Cc1cc(-c2nc(-c3ccc(F)cc3)c3c(n2)[C@]2(C)C=C(C(N)=O)C(=O)[C@H](C)[C@H]2CC3)ccn1
InChIKey: ITYUECZHKMAVFV-GDRILBJZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 456.52, ALogP 4.1, HBA 5, HBD 1, PSA 98.83, QED 0.6
Compound (SMILES): CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)[C@H]2CC[C@@H](N3CC(F)(F)C3)CC2)c2ccccc12
InChIKey: BCHJJNDCXDPXQJ-NRSPTQNISA-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 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 542.7, ALogP 5.67, HBA 5, HBD 2, PSA 70.13, QED 0.38
Compound (SMILES): COc1ccc2c3c1O[C@@H]1C3[C@]3(CC[C@H]1N(C)C(=O)/C=C/c1ccoc1)OC(=O)N(CC1CC1)[C@@H]3C2
InChIKey: HRPUWSBSNYKXBY-HMIABTHZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R (unknown origin) assessed as inhibition of orexin A-induced intracellular Ca2+ release by cell-based assay
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 490.56, ALogP 3.99, HBA 6, HBD 0, PSA 81.45, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1cn(-c2ccc(Br)cc2)c2ccccc2c1=O
InChIKey: DCEZYNXBIDUZTA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 551.4, ALogP 6.67, HBA 5, HBD 2, PSA 89.01, QED 0.25
Compound (SMILES): CCCCc1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: UXFKGTAATGRBOW-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 369.51, ALogP 2.49, HBA 6, HBD 1, PSA 53.4, QED 0.81
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(Cc2cc(OC)cc(OC)c2)c1C
InChIKey: TVFFWVWTQDAJTP-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 317.39, ALogP 3.42, HBA 4, HBD 1, PSA 60.55, QED 0.83
Compound (SMILES): CC(C)N(C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl)C(C)C
InChIKey: HABOMKNAZYAITH-ZDUSSCGKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 647.57, ALogP 5.11, HBA 7, HBD 3, PSA 128.7, QED 0.33
Compound (SMILES): O=C(CS)Nc1ccc(Cl)c(Cl)c1
InChIKey: OXXGBQLQQBKIJO-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB using 2-Aminobenzoyl-AlaGly-Leu-Ala-4-Nitrobenzylamide as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 236.12, ALogP 2.86, HBA 2, HBD 2, PSA 29.1, QED 0.76
Compound (SMILES): O=S(=O)(Nc1ncc(F)cn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cc1
InChIKey: OGARPJHHANLODP-OAQYLSRUSA-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 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 547.51, ALogP 6.16, HBA 5, HBD 1, PSA 81.18, QED 0.3
Compound (SMILES): COc1nc2ccccc2cc1-c1cnc([C@@H](N)CCCCCC(=O)c2cnoc2C)[nH]1
InChIKey: RVTQYDDCOIFTGY-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC1 expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 433.51, ALogP 4.76, HBA 7, HBD 2, PSA 119.92, QED 0.27
Compound (SMILES): O=C(CCc1nc(-c2ccc(O)cc2)no1)Nc1cn(CCN2CCOCC2)cc1C(=O)O
InChIKey: UEBXWNNIZYGBBH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from GRP109A receptor (unknown origin) expressed in 293-EBNA cell membranes by liquid scintillation analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 455.47, ALogP 1.85, HBA 9, HBD 3, PSA 142.95, QED 0.44
Compound (SMILES): Cc1noc(C)c1-c1cc2ncc3c(c2cc1CC(=O)O)n(C(C)c1ccccn1)c(=O)n3C
InChIKey: IUCDPNZYVBZPMW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 457.49, ALogP 3.79, HBA 8, HBD 1, PSA 116.04, QED 0.43
Compound (SMILES): CCO[C@H]1CCN(Cc2c(C3CC3)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1
InChIKey: JSQMNTWGQUIWQT-OFVILXPXSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B by TR-FRET based competition binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 432.56, ALogP 5.79, HBA 3, HBD 2, PSA 65.56, QED 0.5
Compound (SMILES): O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccc(F)cc1
InChIKey: PNIOHJAPIAMUST-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 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 352.39, ALogP 3.4, HBA 5, HBD 0, PSA 44, QED 0.57
Compound (SMILES): NC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DHNJMMFFYFHIQA-NSHDSACASA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: Inhibition of recombinant human full-length His-tagged CAMK1D expressed in baculovirus expression system using autocamtide-2 as substrate preincubated for 15 mins followed by ATP addition and measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 448.37, ALogP 3.28, HBA 6, HBD 3, PSA 110.16, QED 0.62
Compound (SMILES): CCNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC(C)C
InChIKey: VCKYGCFEOUOUBZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FL-IPTSPITTTYFFFKKK peptide and ATP as substrate incubated for 60 mins by fluorescence based caliper assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 355.47, ALogP 4, HBA 6, HBD 3, PSA 78.94, QED 0.62
Compound (SMILES): C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN(Cc5cnc[nH]5)C4)C3)nc21
InChIKey: HUUKPOHMRUELFJ-SJORKVTESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by calcium 6 dye-based FLIPR assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 536.47, ALogP 4.69, HBA 8, HBD 1, PSA 102.55, QED 0.38
Compound (SMILES): CC(C)Oc1cc(N2CCO[C@H](C)C2)nc2c(-c3ccn[nH]3)nccc12
InChIKey: KPLXVXUXEGJFFZ-CYBMUJFWSA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 353.43, ALogP 3.03, HBA 6, HBD 1, PSA 76.16, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(-c3cccc(Cl)c3)o2)cc1
InChIKey: JIOIOVNQOASLBP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-NPA as substrate measured for 3 mins by spectrophotometry
Measurement: Ki = 48.15 nM (pChEMBL 7.320000171661377)
Descriptors: MW 335.77, ALogP 2.7, HBA 5, HBD 1, PSA 99.08, QED 0.79
Compound (SMILES): COc1cc(CCC[C@H]2OC(=O)NC2=O)ccc1OCc1nc(-c2ccco2)oc1C
InChIKey: MWAWVTYQASXVJZ-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 8.87 nM (pChEMBL 8.050000190734863)
Descriptors: MW 426.43, ALogP 3.79, HBA 8, HBD 1, PSA 113.03, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)NC(CSC(Cc1cccc2ccccc12)C(=O)NCc1cccnc1)Cc1cccc2ccccc12
InChIKey: QMZMGTUKKSNABX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human full length CYP3A4 assessed using 7-benzyloxy-4 (trifluoromethyl)coumarin as substrate preincubated for 2 mins followed by substrate addition and measured for 2 mins by fluorometric analysis
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 605.8, ALogP 7.48, HBA 5, HBD 2, PSA 80.32, QED 0.16
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](CC(=O)N4CCC(c5ccccc5)C4)CC3)c12
InChIKey: RIIYNCQLNSUQAF-FWNKOSSWSA-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 418.54, ALogP 4.24, HBA 3, HBD 2, PSA 81.85, QED 0.66
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CC(=O)N2Cc2cccc(Cl)c2)cc1
InChIKey: GZKUICXWEXXVBN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 467.95, ALogP 5.07, HBA 5, HBD 0, PSA 57.23, QED 0.46
Compound (SMILES): CN1CCN(/C=C2\C[C@@H](C(=O)NCc3ccc(Cl)cc3Cl)N(c3cccs3)C2=O)CC1
InChIKey: POEFBHOJFFSBED-IDCODDLRSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 expressed in human HEK293 cells assessed as reduction in BzATP-stimulated TO-PRO-3 incorporation preincubated with compound and TO-PRO-3 for 15 mins prior to BzATP addition and measured after 1 hr by Fluo-3AM dye based flow cytometry
Measurement: IC50 = 6947 nM (pChEMBL 5.159999847412109)
Descriptors: MW 479.43, ALogP 3.61, HBA 5, HBD 1, PSA 55.89, QED 0.67
Compound (SMILES): CN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)C2=C1CCCC2=O
InChIKey: VVPQPGOKTGNGKM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.41, ALogP 6.62, HBA 4, HBD 0, PSA 46.61, QED 0.49
Compound (SMILES): O=C1CSC(N/N=C/c2ccc3ccc4cccc5ccc2c3c45)=N1
InChIKey: YTGXJKWFRJEHFE-UFFVCSGVSA-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 after 30 mins
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 343.41, ALogP 4.14, HBA 4, HBD 1, PSA 53.82, QED 0.34
Compound (SMILES): CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12
InChIKey: JTUDWDHZMRIJHW-QGZVFWFLSA-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 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 534.65, ALogP 5.43, HBA 5, HBD 2, PSA 70.13, QED 0.4
Compound (SMILES): O=C1c2cc(F)c(Cl)cc2CCN1c1cccnc1
InChIKey: ZSIUERQNYNQVFM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycortisol as substrate by HTRF assay
Measurement: IC50 = 3541 nM (pChEMBL 5.449999809265137)
Descriptors: MW 276.7, ALogP 3.08, HBA 2, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)cc2cc(C(F)(F)F)ccc21
InChIKey: QOFPFKWRHUGDOL-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 492.52, ALogP 3.99, HBA 7, HBD 0, PSA 78.89, QED 0.39
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C#N)nc3c(OCc4ccccc4)cccn23)cn1
InChIKey: DPMAYZYGRXTFCR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 397.44, ALogP 3.6, HBA 6, HBD 1, PSA 92.31, QED 0.54
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)c2cc(O)cc(O)c2o1
InChIKey: JTMLVAWTQJIGBR-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 = 7002 nM (pChEMBL 5.159999847412109)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.4
Compound (SMILES): Cc1c2c(N)c(C(=O)NC3CN(c4ncccc4F)C3)ccc2nn1C
InChIKey: DXZAYXVEAHZFHN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 3547 nM (pChEMBL 5.449999809265137)
Descriptors: MW 354.39, ALogP 1.62, HBA 6, HBD 2, PSA 89.07, QED 0.7
Compound (SMILES): CC[C@@H](c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1)N(C)C(=O)c1cc(C)ccc1OC
InChIKey: GZTQHVZTBKVBNN-PXNSSMCTSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Human respiratory syncytial virus A2 Fusion protein expressed in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by XTT assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 436.56, ALogP 3.12, HBA 7, HBD 1, PSA 88.99, QED 0.64
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1ccc(NC(N)=O)cc1-3
InChIKey: CDVCULKFCHQGLZ-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 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 321.42, ALogP 3.71, HBA 2, HBD 2, PSA 58.36, QED 0.91
Compound (SMILES): COc1cc(C[C@H]2CN3C[C@@H]4[C@@H](c5ccccc5)c5c(cc6c(c5OC)OCO6)[C@@H]4[C@H]3CN2C(C)=O)cc2c1OCO2
InChIKey: TWWJMGZERGSHPD-QSXYMPNJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human SW620/AD300 cells assessed as potentiation of doxorubicin-induced antiproliferative activity by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay (Rvb = 4.9 microM)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 570.64, ALogP 4.16, HBA 8, HBD 0, PSA 78.93, QED 0.45
Compound (SMILES): CC(C)=CCc1c(O)cc2c(c1O)C(=O)[C@@](O)(c1ccc(O)c3c1OC(C)(C)C=C3)CO2
InChIKey: ZDDBDEAAFLMOBT-VWLOTQADSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using p-nitrophenyl phosphate as substrate incubated for 30 mins
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 438.48, ALogP 3.96, HBA 7, HBD 4, PSA 116.45, QED 0.54
Compound (SMILES): CN(C)[C@H]1CCc2c(cccc2-c2ccccc2F)C1
InChIKey: PCFGMPNKAUVMPL-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expressed in HEK293T cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 269.36, ALogP 3.91, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2[C@H]2c3c(cc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3/C=C/c3ccc(O)cc3)O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: CYPBRFYBSWFQOL-MHJZXJRGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenolate formation using using pNPP as substrate incubated for 15 mins by spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 810.76, ALogP 0.01, HBA 18, HBD 13, PSA 309.14, QED 0.09
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)c2ccc(I)cc2)C(=O)O)cc1)C(=O)O)C(=O)O
InChIKey: GFIGDGRJXXTSBG-DUGSHLAESA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [125I]MIP-1095 from PSMA in human PC3-PIP cells after 1 hr by gamma counter analysis
Measurement: IC50 = 3.52 nM (pChEMBL 8.449999809265137)
Descriptors: MW 1175.94
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)N(Cc2ccccc2)Cc2ccccc2[N+](=O)[O-])cc1
InChIKey: BWPCGSREZBRXMM-CCEZHUSRSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human wlid-type alpha-synuclein by SPR analysis
Measurement: Kd = 105.3 nM (pChEMBL 6.980000019073486)
Descriptors: MW 397.43, ALogP 4.71, HBA 4, HBD 0, PSA 87.24, QED 0.33
Compound (SMILES): CCN(CCC(F)(F)F)C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: ARAXKHFYQXCSOA-NSHDSACASA-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 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 687.51, ALogP 5.26, HBA 7, HBD 3, PSA 128.7, QED 0.28
Compound (SMILES): CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)cc2cc(Cl)ccc21
InChIKey: GYYKUBWUADLANT-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 458.97, ALogP 3.62, HBA 7, HBD 0, PSA 78.89, QED 0.42
Compound (SMILES): Cc1ccnc(C(=O)N[C@@H]2CCCc3c2cnn3-c2ccccc2F)c1
InChIKey: GHWBABJHJHGNBS-MRXNPFEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotic acid as substrate measured for 68 mins by DCIP based colorimetric assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 350.4, ALogP 3.52, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): CC[C@@H](C)[C@@H](NS(=O)(=O)Cc1ccc(Cl)cc1)C(=O)N1C[C@@](C)(C#N)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: WZWDXJZFTSMMQW-FDNCUVSZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 611.17, ALogP 3.75, HBA 7, HBD 3, PSA 158.28, QED 0.32
Compound (SMILES): NC(=O)CN1CCOc2cc(OCc3ccccc3)ccc2C1
InChIKey: YSGLGZCKLXVLTJ-UHFFFAOYSA-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 > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 312.37, ALogP 1.95, HBA 4, HBD 1, PSA 64.79, QED 0.92
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N(CC)CC)c(Cl)c1Cl)C(F)(F)F
InChIKey: UDPRRAHKJSDBSV-AWEZNQCLSA-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 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 633.54, ALogP 4.72, HBA 7, HBD 3, PSA 128.7, QED 0.33
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CC(O)C(CO)C3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: HQGSDLPFDSFMOE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 627.14, ALogP 5.9, HBA 8, HBD 2, PSA 104.41, QED 0.22
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC[C@]3(O)CC[C@H]4[C@@H]5CCc6cc(OS(N)(=O)=O)ccc6[C@H]5CC[C@@]43C)cccc12
InChIKey: NPYBQRVUORXIOD-SMFNEFCRSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Irreversible inhibition of steroid sulfatase (unknown origin) expressed in HEK293 cells using [3H] E1S as substrate after 2 hrs by scintillation counting method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 613.8, ALogP 4.05, HBA 7, HBD 3, PSA 139.03, QED 0.37
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccccc4F)cn3c2)cc1
InChIKey: TZCSCSZNYVWKDM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin)
Measurement: EC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 428.46, ALogP 5.3, HBA 4, HBD 1, PSA 63.83, QED 0.41
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(cccc2-c2ccccc2F)C1
InChIKey: RLXZAYUUXHINJQ-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expressed in HEK293T cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 325.47, ALogP 5.47, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): NCCn1c(=O)c2cc(F)c(N3CC[C@@H](CN)C3)cc2n(C2CC2)c1=O
InChIKey: JUUURRLXRQVHAX-NSHDSACASA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as supercoiling activity by fluorescence assay relative to control
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.42, ALogP 0.38, HBA 7, HBD 2, PSA 99.28, QED 0.8
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC1CCC1
InChIKey: WBCMZEABFUEZID-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 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc4c3B(O)OC4)ncc2C(F)(F)F)c1
InChIKey: PICSGDJZUKVMGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using Ulight-Poly GT as substrate incubated for 2 hrs by Lanthascreen TR-FRET assay
Measurement: IC50 = 267.8 nM (pChEMBL 6.570000171661377)
Descriptors: MW 455.21
Compound (SMILES): COc1cccn2nc(N[C@@H]3[C@@H]4CC[C@H]3CN(c3nc(C)ns3)C4)nc12
InChIKey: ZIARXDKGCMMEGA-DABQJJPHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 371.47, ALogP 2.22, HBA 9, HBD 1, PSA 80.47, QED 0.75