lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(-n2cnnc2)cc1
InChIKey: OELCTJIZGKFGLQ-CCNCKIRNSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 803.83, ALogP 3.59, HBA 13, HBD 5, PSA 261.59, QED 0.03
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(C)c3nc4n(c3n2)CCOC4)cc1
InChIKey: AJIFBWGIJALXHJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR measured after 30 mins in presence of ATP by Lanthascreen TR-FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.37, ALogP 2.08, HBA 6, HBD 2, PSA 93.96, QED 0.75
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCC(C3CCCCC3)CC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: MPSXRNMCCMRBQE-ICNDMDOLSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 668.88, ALogP 3.18, HBA 8, HBD 3, PSA 138.6, QED 0.24
Compound (SMILES): CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(CS(C)(=O)=O)c1cc(F)cc(F)c13)[nH]c2=O
InChIKey: QHYBVVNCUYAMLN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 493.54, ALogP 1.32, HBA 7, HBD 1, PSA 106.68, QED 0.69
Compound (SMILES): O=c1c(O)c(-c2ccccc2Br)oc2cc(O)cc(O)c12
InChIKey: OVIAJBSVWWYJSD-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in gadolinium-induced calcium entry after 30 mins by fura-2 dye based fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 349.14, ALogP 3.34, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: REYKCJMKAXJWBZ-VBOVKSTDSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2847.49
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: MSNRDEUZWUPBPP-JLFWCYGASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 2787.39
Compound (SMILES): COc1cc2c(Nc3cccc(C)c3)c([N+](=O)[O-])cnc2cc1OCCCN(C)Cc1ccccc1
InChIKey: XHHNEZLAMQQWKG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 486.57, ALogP 6.1, HBA 7, HBD 1, PSA 89.76, QED 0.16
Compound (SMILES): CC(C)(C)C(=O)N1N=CC[C@@H]1c1ccccc1
InChIKey: NJQVSLWJBLPTMD-GFCCVEGCSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.31, ALogP 2.99, HBA 2, HBD 0, PSA 32.67, QED 0.73
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccc(Br)cc2)CC1
InChIKey: AOLREIVQTUCULX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader method
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 492.46, ALogP 5.95, HBA 3, HBD 0, PSA 26.79, QED 0.36
Compound (SMILES): CCS(=O)(=O)c1ccc(N/C(=N\O)c2nonc2NCCN2CCNS2(=O)=O)cc1Br
InChIKey: MRDLJFJROWIBIC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 538.41, ALogP 0.44, HBA 10, HBD 4, PSA 179.12, QED 0.16
Compound (SMILES): O=c1[nH]c2ccc(NS(=O)(=O)c3cccs3)cc2c2ccccc12
InChIKey: NMSGNRLUBXXLHJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human His-tagged BRD4 bromodomain 1/2 (2 to 1362 residues) expressed in s9f insect cells using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Alpha screen assay
Measurement: IC50 = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 356.43, ALogP 3.54, HBA 4, HBD 2, PSA 79.03, QED 0.55
Compound (SMILES): CCOC(=O)c1cn2nc[nH]c(=O)c2c1C(C)C
InChIKey: VTASDCRFXWOYNX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as peptide D22 recruitment fluorescence polarization binding assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 249.27, ALogP 1.32, HBA 5, HBD 1, PSA 76.46, QED 0.83
Compound (SMILES): Cc1cc(C(=O)NCC(=O)O)sc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: SSFNHDWHXNAGPB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 456.85, ALogP 3.34, HBA 5, HBD 3, PSA 112.57, QED 0.62
Compound (SMILES): Cc1cccc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NC(C)(C)C)cc12
InChIKey: MFKOWXPRDGJYSC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 501.63, ALogP 5.7, HBA 5, HBD 3, PSA 96.35, QED 0.33
Compound (SMILES): COc1cc(F)cc(CN2CCN(c3ncc(C#N)cc3NC(=O)c3cn(C)nc3OC)CC2)c1
InChIKey: MZLKRVBKBPADRG-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 479.52, ALogP 2.42, HBA 9, HBD 1, PSA 108.54, QED 0.55
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2ccccc12)c1ccccc1[N+](=O)[O-]
InChIKey: BIAKPCRESIYWKY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins followed by Hoechst 33342 addition by fluorescence assay
Measurement: IC50 = 994 nM (pChEMBL 6)
Descriptors: MW 370.37, ALogP 4.46, HBA 5, HBD 1, PSA 98.02, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: AVDKINXUHKIJJG-YJTWLHSUSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1581.8
Compound (SMILES): CCc1sc2nc(S(C)(=O)=O)nc(N[C@H](C)C(=O)O)c2c1-c1cccc(Oc2ccc(F)cc2)c1
InChIKey: GKAYHCBMJWZNSQ-CYBMUJFWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 515.59, ALogP 5.14, HBA 8, HBD 2, PSA 118.48, QED 0.31
Compound (SMILES): Fc1ccc2c(c1)C1=NCCN1C(=S)S2
InChIKey: DRSAJGBPIBDTMY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.31, ALogP 2.28, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: YPERUYYYSNAXST-VHIBKTDFSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 2868.46
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCN(C(=O)C2(O)CC2)CC1
InChIKey: WBJLUGNDICQMGR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of full length recombinant human FASN using acetyl-CoA/malonyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins in presence of NADPH
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 350.42, ALogP 2.16, HBA 3, HBD 1, PSA 60.85, QED 0.92
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1C1CCCCC1
InChIKey: RLMGQZOUXZOSKE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 343.42, ALogP 3.67, HBA 4, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): CCN(CC)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(Br)cc12
InChIKey: FXIBWGXNTGZFCQ-YRNVUSSQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 475.38, ALogP 5.98, HBA 4, HBD 1, PSA 41.05, QED 0.39
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2cccc(C#N)c2)NC(=O)C2CCCCC2)cc1
InChIKey: WFEZXUKCOVWNIR-DEOSSOPVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 510.66, ALogP 3.88, HBA 5, HBD 3, PSA 128.16, QED 0.5
Compound (SMILES): N#CC1CN(C(=O)c2cccc(Oc3cc(CN)cc(C(F)(F)F)n3)c2)C1.O=C(O)C(F)(F)F
InChIKey: RVLBMAKVIXGOEU-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 376.34, ALogP 2.95, HBA 5, HBD 1, PSA 92.24, QED 0.89
Compound (SMILES): Cc1cccc(/C=C/c2ccc(=O)[nH]n2)c1
InChIKey: JTRLCDAPHJVMCM-AATRIKPKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition by ELISA
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 212.25, ALogP 2.25, HBA 2, HBD 1, PSA 45.75, QED 0.83
Compound (SMILES): COc1cccc(COc2cc(/C=C/C(=O)O)cc(C(=O)NCCc3ccccc3)c2)c1
InChIKey: SXQPGHOZPORZDS-ZHACJKMWSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant human AKR1C2 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 431.49, ALogP 4.34, HBA 4, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: CJJGUAYHTGUKEN-HFAJLYCHSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 2944.56
Compound (SMILES): Oc1ccc(-c2ccc(CNCCc3c[nH]c4ccc(Cl)cc34)o2)cc1
InChIKey: IQSHZXCDVNWAOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 366.85, ALogP 5.12, HBA 3, HBD 3, PSA 61.19, QED 0.41
Compound (SMILES): C[C@@H]1CCn2cnnc2-c2cccc(n2)NC(=O)c2ccccc2OC1
InChIKey: NTCRURVPYLHKGB-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate pre-incubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 349.39, ALogP 3.01, HBA 6, HBD 1, PSA 81.93, QED 0.67
Compound (SMILES): COCc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)ccc1C(N)=O
InChIKey: JTJPHALUBHQPRG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 416.53, ALogP 3.38, HBA 5, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)C3COC3)CC2)n1
InChIKey: MWACVNXNASZGTB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 376.89, ALogP 1.95, HBA 6, HBD 2, PSA 83.3, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc(-c3cccc(NC(=O)c4cc(N5CCOCC5)cc(C(F)(F)F)c4)c3)[nH]n2)cc1
InChIKey: HTQQSCGZIXRWPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 506.53, ALogP 6.16, HBA 4, HBD 2, PSA 70.25, QED 0.34
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3C#N)cn(C)c(=O)c2[nH]1
InChIKey: GDGJQPSTAOPEFI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 518.6, ALogP 4.05, HBA 7, HBD 2, PSA 134.05, QED 0.38
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: PFEIOJPDOQKGQR-DXUYIXETSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1725.03
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)nc3)cs1)CCCC2
InChIKey: FTNZRNLTRSXLOV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.53, ALogP 4.54, HBA 8, HBD 1, PSA 73.45, QED 0.53
Compound (SMILES): CCn1ncc(-c2nc3c(CC4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C
InChIKey: HQDBDXZOWDIWKU-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 437.55, ALogP 2.37, HBA 8, HBD 0, PSA 90.96, QED 0.61
Compound (SMILES): NC(=O)c1c(-c2ccc(Oc3ccc(F)cc3F)cc2)nn([C@@H]2CCCN(C(=O)/C=C/CO)C2)c1N
InChIKey: LBHJIGUWWMPNNW-NKEDHYFDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 497.5, ALogP 3.01, HBA 7, HBD 3, PSA 136.7, QED 0.43
Compound (SMILES): CCS(=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(-c2cc(C)c3c(=O)[nH]ccn23)c1
InChIKey: UETQFSCWDMJWMM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 2 (344 to 455 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin-labeled H4 peptide addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 459.47, ALogP 4, HBA 6, HBD 1, PSA 93.53, QED 0.47
Compound (SMILES): C[C@H]1CCc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: NPUBJZHUTUOHAP-NSHDSACASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to recombinant human GR LBD by fluormone GS red-fluorescence polarization assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 340.35, ALogP 3.14, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=C(c1ccc(-c2nc3ccc(Cl)cc3o2)cc1)N1CCN(C(=O)C2(O)CC2)CC1
InChIKey: SZEFPGMHCYAUSD-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FASN in human BT474 cells preincubated for 1 hr followed by [14C]-acetate addition and measured after 4 hrs by scintillation counting assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 425.87, ALogP 2.96, HBA 5, HBD 1, PSA 86.88, QED 0.7
Compound (SMILES): CCN(Cc1ccccc1NC(C)=O)C(=O)Cn1c2ccccc2c2ccccc21
InChIKey: MGLASNOCHKXHQN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.49, ALogP 4.8, HBA 3, HBD 1, PSA 54.34, QED 0.51
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
InChIKey: DHTDEOJRSYUVPD-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.78, ALogP 3.67, HBA 4, HBD 2, PSA 77.91, QED 0.76
Compound (SMILES): Cc1cnc(Nc2ccnn2C)nc1-c1cn2c(n1)C(=O)N(Cc1ccc(F)c(F)c1)[C@@H](C)C2
InChIKey: FCBRBTSGPCWMSK-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using ERKtide as substrate preincubated for 20 mins followed by substrate addition in presence of 1 mM ATP after 10 mins by rapidfire mass spectrometry analysis
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 464.48, ALogP 3.45, HBA 8, HBD 1, PSA 93.76, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)NC(C)(C)C(N)=O)cc1NC(=O)c1cnn(-c2ccccc2)c1N
InChIKey: KAUZGXFKDVOQOR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 420.47, ALogP 2.01, HBA 6, HBD 4, PSA 145.13, QED 0.48
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(-c4csc(N/N=C/c5ccc(Cl)cc5)n4)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIKey: HEQJGPDVMZFJMO-CXEQAMIMSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Binding affinity to recombinant human Tdp1 (149 to 608 residues) expressed in Escherichia coli BL21 (DE3) by tryptophan fluorescence quenching assay
Measurement: Kd = 9460 nM (pChEMBL 5.019999980926514)
Descriptors: MW 537.98, ALogP 5.15, HBA 10, HBD 4, PSA 141.34, QED 0.2
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc2c(c1)OCCO2.N.N
InChIKey: XDUJRMUUHSBUGB-QZLBDTBRSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 794.81, ALogP 3.78, HBA 12, HBD 5, PSA 249.34, QED 0.04
Compound (SMILES): Cc1ccc(C#Cc2cnc3cnccn23)cc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1
InChIKey: QHQMDSZRYFYEDL-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of recombinant human His-tagged TrkB catalytic domain (526 to 838 residues) expressed in baculovirus expression system using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): O=C(O)c1[nH]c(-c2ccc(-c3nnn[nH]3)cc2)cc(=O)c1O
InChIKey: XKQLBJQPSQCORE-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus RNA-dependent RNA polymerase PA N-terminal endonuclease using [6-FAM]AATCGCAGGCAGCACTC[TAM] substrate and measured over 45 mins by fluorescence based assay
Measurement: IC50 < 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 299.25, ALogP 0.63, HBA 6, HBD 4, PSA 144.85, QED 0.55
Compound (SMILES): Cn1cc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3ccc(CN)s3)c2)cn1
InChIKey: FRVLHLFCOVBQIV-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls:0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix:Volume Reagent 1 x plate 2 x plate Final ConcnAssay Buffer  2 ml    3 ml 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM20 mM Amplex Red 10 μl   15 μl 100 μM1000 U/ml HRP 10 μl   15 μl   35 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader:Excitation wavelength: 545 nmEmission wavelength: 585 nmHRP Counter Assay Protocol
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 411.53, ALogP 1.84, HBA 8, HBD 1, PSA 112.12, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(C1=CCNCC1)cn2S(=O)(=O)c1cccc2ncccc12
InChIKey: RQZXKTXKVVCWAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells by microbeta liquid scintillation counting
Measurement: Ki = 2352 nM (pChEMBL 5.630000114440918)
Descriptors: MW 419.51, ALogP 3.81, HBA 6, HBD 1, PSA 73.22, QED 0.54
Compound (SMILES): Cc1nc(NC2(c3cc4cc(Cl)ccc4[nH]c3=O)CC2)ccc1C#N
InChIKey: BLXUDHRDQAGDOD-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 100.2 nM (pChEMBL 7)
Descriptors: MW 350.81, ALogP 3.86, HBA 4, HBD 2, PSA 81.57, QED 0.75
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(-c3ccccc3)nc12
InChIKey: JLFVQFYMGKCKHG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 294.34, ALogP 3.6, HBA 6, HBD 1, PSA 77.83, QED 0.61
Compound (SMILES): COc1ccc(C[C@H](N[C@@H](c2ccccc2)C(F)(F)F)C(=O)N[C@@H](C#N)Cc2ccccc2)cc1
InChIKey: LAXRPVSMHNUJNR-VJTSUQJLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 481.52, ALogP 4.75, HBA 4, HBD 2, PSA 74.15, QED 0.44
Compound (SMILES): c1cnc2c(Nc3ccc4c(C5CCC5)noc4c3)n[nH]c2n1
InChIKey: ZDBFOSAZTDPZKW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 306.33, ALogP 3.51, HBA 6, HBD 2, PSA 92.52, QED 0.6
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: MMFJWPKCJBEUIB-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 420.49, ALogP 3.38, HBA 5, HBD 2, PSA 80.48, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: FRFHTQKYMWACJG-PIAVOXGPSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 1927.21
Compound (SMILES): CC(C)OC(=O)[C@H](C)N(C(=O)c1ccco1)c1c(Cl)cccc1Cl
InChIKey: QVXCXYZAVANRBK-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of RIP140 cofactor peptide from human His6-tagged RORgammat LBD (264 to 518 residues) by TR-FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 370.23, ALogP 4.57, HBA 4, HBD 0, PSA 59.75, QED 0.72
Compound (SMILES): C=CCc1ccccc1OCC(O)CNCCOCCOCCOCCOCCNC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O
InChIKey: NKYOMLAKLYQOAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-OH-DPAT from human recombinant 5-HT1A receptor measured after 60 mins by scintillation counter method
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 640.68, ALogP -0.34, HBA 11, HBD 6, PSA 219.41, QED 0.06
Compound (SMILES): COc1cc2c(Nc3ccccc3)c([N+](=O)[O-])cnc2cc1OCCCN(C)Cc1ccccc1
InChIKey: HUMCQUBRLLEIIW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 472.55, ALogP 5.8, HBA 7, HBD 1, PSA 89.76, QED 0.17
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ZLPPHUWRRLDTHA-SYRZTMEOSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of TFPI in human plasma with induced factor-8 deficiency assessed as increase in thrombin generation by measuring FEIBA using thrombin-specific fluorogenic substrate Z-Gly-Gly-Arg-AMC by calibrated automated thrombography
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 2873.44
Compound (SMILES): CNC(=O)Nc1cc(Oc2cccnc2C)c(-c2ccc(OCCO)nc2)cn1
InChIKey: LDKLCKNGZBNRNG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 395.42, ALogP 2.76, HBA 7, HBD 3, PSA 118.49, QED 0.56
Compound (SMILES): Nc1nc(N/N=C/C2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FGLIMVVQSUMAMZ-AYSLJPDLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting method
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 377.41, ALogP -0.39, HBA 11, HBD 5, PSA 163.93, QED 0.34
Compound (SMILES): CC1=NN2C(=O)Oc3c(Cl)cc(Cl)cc3C2C1
InChIKey: ZKFLDLVFWUDQGG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 271.1, ALogP 3.63, HBA 3, HBD 0, PSA 41.9, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(C2CC2)n1
InChIKey: ILALNWYMYDFPFR-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.36, ALogP 1.82, HBA 7, HBD 1, PSA 90.52, QED 0.77
Compound (SMILES): Cc1c(-c2cncc(-c3ccc(C(N)=O)c(OC(C)C)c3)c2)cnn1C
InChIKey: DFAUAZYINZOIAU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.42, ALogP 3.34, HBA 5, HBD 1, PSA 83.03, QED 0.76
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c2n1CCCNC(=O)OCc1ccccc1
InChIKey: QBLRPNFQUWGXPW-UHFFFAOYSA-N
Target: Interferon regulatory factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14653
Assay: Induction of IRF3 pathway in STING knockout human THP1 cells measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 646.75, ALogP 3.33, HBA 11, HBD 3, PSA 167.86, QED 0.16
Compound (SMILES): CNC(=O)C[C@H]1COc2cc(F)c(OC(C)C)cc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: XFLYEUSUDVNPKL-AWEZNQCLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to recombinant human GR LBD by fluormone GS red-fluorescence polarization assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 457.46, ALogP 2.49, HBA 6, HBD 2, PSA 106.2, QED 0.71
Compound (SMILES): N#Cc1ccc2ncc(-c3ncc4c(n3)n(C3CCOCC3)c(=O)n4CCN3CCOCC3)n2c1
InChIKey: POZXDMWQDNVQFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 474.53, ALogP 1.46, HBA 11, HBD 0, PSA 115.5, QED 0.43
Compound (SMILES): c1ccc2[nH]c(N3CCCC3)nc2c1
InChIKey: RXWCRIKVVODMRG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QX29
Assay: Inhibition of mouse TRPC5 expressed in HEK293 cells co-expressing mu-opioid receptor assessed as reduction in DAMGO-induced membrane potential by FMP-2 dye based assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 187.25, ALogP 2.16, HBA 2, HBD 1, PSA 31.92, QED 0.74
Compound (SMILES): C=CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(F)F)O[C@@H]2S1
InChIKey: IUEMRIJQYBDZNU-CRYJZLASSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 280.3, ALogP -0.05, HBA 6, HBD 3, PSA 74.08, QED 0.63
Compound (SMILES): COc1ccccc1Cc1cc(C)nn(C(C(=O)Nc2ccc(Cl)cc2)C(C)C)c1=O
InChIKey: RWQSYCHQVVDEFV-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.94, ALogP 4.64, HBA 5, HBD 1, PSA 73.22, QED 0.58
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)CS(=O)(=O)Cc2c(C)noc2C)CC1
InChIKey: NXMBFBLTYJBDHG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activity of Compounds in PSA Luciferase Assay: The biological activity of analogs 5-16, 18, 20, 26, JJ-450, and the resolved enantiomers JJ-450A and J-450B was determined and compared to HTS hit 1 (IC50 7.3 μM) and MDV3100 (IC50 1.1 μM) using the Dual-Glo luciferase system (Promega, WI, USA) in C4-2-PSA-rl cells, which were generated by transfection with PSA6.1-luc and pRL-TK followed by stable selection using G418 and puromycin. C4-2-PSA-rl stable cells were cultured in RPMI 1640 medium with 10% FBS, 1% penicillin-streptomycin, 1% L-glutamine, 10 mg/mL puromycin, and 50 mg/mL G418. C4-2-PSA-rl cells were seeded in 24-well plates such that they reached 75-80% cell monolayer density after 24 h. C4-2-PSA-rl cells were then treated for 24 h with 0, 0.2, 0.8, 3.2, 12.8, or 25 μM of each compound dissolved in DMSO (0.8% DMSO/well) in the presence of 1 nM synthetic androgen R1881, with each experimental condition in triplicate. The cells were also treated in parallel with 12.8 μM compound 1 and 12.8 μM MDV3100 as positive controls. Each compound was tested in at least two independent experiments. Luciferase activity was assayed using the Dual-Luciferase® Reporter Assay System (Promega) using LMax II Microplate Reader (Molecular Devices). The luciferase assay results were acquired using SoftMax Pro5.45 software (Molecular Devices) and analyzed using GraphPad Prism. PSA6.1-luc activity was normalized to the Renilla luciferase activity. Relative luciferase activity was calculated as the quotient of androgen-induced PSA-firefly/Renilla luciferase activity. Since PSA promoter activity correlates to AR transcriptional activity, inhibition of AR will result in decreased PSA-luciferase activity. IC50 values were calculated using GraphPad Prism and data represent the mean and SD of 2-6 independent experiments.
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 391.49, ALogP 1.86, HBA 6, HBD 0, PSA 83.72, QED 0.77
Compound (SMILES): COC(=O)N[C@H](C(=O)N1[C@H](c2ncc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6C[C@@H]7CCC[C@@H]7N6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)ccc3-4)[nH]2)C[C@@H]2CCC[C@@H]21)[C@@H](C)OC
InChIKey: HAHFJTONUCFBGA-KDDSMZEWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.0171 nM (pChEMBL 10.770000457763672)
Descriptors: MW 899.01, ALogP 6.99, HBA 10, HBD 4, PSA 193.1, QED 0.12
Compound (SMILES): CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)O[C@H]2n1cnc2c(N)ncnc21
InChIKey: SZCHMKMPWUDZBK-JISRJMKVSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at human P2X1R transfected in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.41, ALogP -0.74, HBA 11, HBD 4, PSA 201.01, QED 0.41
Compound (SMILES): CC(C)CNc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12
InChIKey: MMYJUCPNAZYRBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 308.39, ALogP 3.17, HBA 4, HBD 2, PSA 72.42, QED 0.76
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: NSWZEZRLPBKYRH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant C-terminal FLAG-tagged HDAC2 using Boc-Lys-(epsilon-Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 331.38, ALogP 3.77, HBA 3, HBD 3, PSA 84.22, QED 0.64
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc([C@@H]3CCCN3)[nH]c(=O)c2s1.Cl.Cl
InChIKey: WEESICLYQYQKNO-WWPIYYJJSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2 (1 to 298 residues)/Cyclin E (1 to 410 residues) expressed in baculovirus expression system using histone H1 as susbtrate after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 301.38, ALogP 2.11, HBA 5, HBD 3, PSA 86.46, QED 0.68
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3nc4ccc(C#N)nc4s3)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIKey: HOQHGBYCOAWGHX-VQTJNVASSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells transfected with APP695 assessed as reduction in amyloidbeta (1 to 40 residues) incubated for 24 hrs by sandwich ELlSA
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 492.46, ALogP 3.88, HBA 8, HBD 2, PSA 126.28, QED 0.53
Compound (SMILES): Cl.NOC(c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OPTONXNMQWSUCO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R0V5
Assay: Inhibition of mouse IDO2 expressed in human T-REx cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 335.25, ALogP 4.7, HBA 2, HBD 1, PSA 35.25, QED 0.65
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: PWPLWDJFISHZLV-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN1/GluN2D expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current response at -40 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 312.37, ALogP 3.78, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccc(Cl)c1
InChIKey: RNHWDPLVEYNQLQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 384.84, ALogP 4.95, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): COc1cc(/C=N/C2CCN(Cc3ccccc3)CC2)cc(OC)c1OC
InChIKey: PGRXDAFKGOWHNM-HZHRSRAPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 368.48, ALogP 3.8, HBA 5, HBD 0, PSA 43.29, QED 0.7
Compound (SMILES): Nc1nc(N/N=C/c2ccc(N3CCOCC3)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XOEYPAUAEFHJOQ-QPLSIJSKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting method
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 470.49, ALogP -0.7, HBA 13, HBD 5, PSA 176.4, QED 0.23
Compound (SMILES): COCCOC(C)(C)c1ccc(-c2nc3ccc(F)cc3c(=O)[nH]2)cc1
InChIKey: IAIXKHJSBQJCKK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS1 (1023 to 1327 residues) expressed in baculovirus infected sf9 cells assessed as reduction in auto-PARsylation incubated for 1 hr in presence of bio-NAD as co-substrate by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 356.4, ALogP 3.63, HBA 4, HBD 1, PSA 64.21, QED 0.69