lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c2c2c1OCCO2
InChIKey: FOFCTFMFMUVWOA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST-tagged VEGFR2 cytoplasmic domain (790 to 1356 residues) expressed in baculovirus expression system using Ulight-JAK-1(Tyr1023) peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrometric method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 530.43, ALogP 6, HBA 7, HBD 2, PSA 103.83, QED 0.31
Compound (SMILES): Nc1ncnc2c1c(Sc1ccc(Cl)cn1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: GYRNINPQHAOGRL-YRWRXJCHSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 491.91, ALogP 0.42, HBA 12, HBD 3, PSA 181.36, QED 0.43
Compound (SMILES): CCOC(=O)NCCC(=O)NCCc1ccccc1
InChIKey: VWJRFLLGQUSFHQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 264.32, ALogP 1.48, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1cccc(F)c1
InChIKey: WGPUICTZJZCCPG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 4.49 nM (pChEMBL 8.350000381469727)
Descriptors: MW 419.46, ALogP 3.47, HBA 8, HBD 3, PSA 107.78, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)[C@H](Cc1c[nH]c3ccccc13)N(C=O)CC2
InChIKey: KJLYODHJNMBXRK-IBGZPJMESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D catalytic domain using [3H]cAMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 350.42, ALogP 3.48, HBA 3, HBD 1, PSA 54.56, QED 0.72
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3nccs3)cccc12
InChIKey: UWYWPCSMLNHUBR-QFIPXVFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 536.68, ALogP 4.35, HBA 6, HBD 3, PSA 117.26, QED 0.31
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(OC)cc(-c2cnc3cnccn23)c1
InChIKey: DXOYCYZZJKPEAW-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain (440 to 876 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 516.52, ALogP 6.91, HBA 5, HBD 1, PSA 68.52, QED 0.27
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCC3CNC(=O)O3)nc12
InChIKey: JSJAHMYUGXMWOH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 475.58, ALogP 4.35, HBA 8, HBD 3, PSA 117.71, QED 0.25
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCC(NS(N)(=O)=O)CC3)cc2)n1
InChIKey: SQOQYMKPALKSCH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 using poly(rA)/oligo(dT)16 as template/primer measured after 40 mins by pico-green based spectrofluorometric analysis
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 507.62, ALogP 3.26, HBA 8, HBD 3, PSA 146.26, QED 0.42
Compound (SMILES): Cc1c(N2CCN[C@@H](Cc3ccccc3)C2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: BZYQIIDAOPPFJY-CUBQBAPOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 545.63, ALogP 3.37, HBA 7, HBD 2, PSA 85.29, QED 0.35
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)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: UDCXKQQYDAPYNA-CADAFMRMSA-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 = 2207 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1732.03
Compound (SMILES): Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)s1
InChIKey: ZSIBIRQMYIOKDI-RULNCXCMSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 337.42, ALogP -0.8, HBA 7, HBD 4, PSA 116.09, QED 0.57
Compound (SMILES): C#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2cccs2)n1
InChIKey: ISAIPOHALNOQES-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 371.48, ALogP 2.48, HBA 10, HBD 0, PSA 93.17, QED 0.29
Compound (SMILES): CC(C)=CCOc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1C#N
InChIKey: PMXICFYTKQRQDH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured every 30 secs for 2 mins by spectrophotometric method
Measurement: IC50 = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 325.32, ALogP 2.35, HBA 5, HBD 2, PSA 116.07, QED 0.82
Compound (SMILES): CCCCCCn1c(C)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIKey: OWTFSGLQJCWBNH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 343.86, ALogP 4.71, HBA 4, HBD 0, PSA 39.3, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)(C)S)C(C)C
InChIKey: SIJXEUJLZYJXSB-RDTUIISUSA-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 1786.07
Compound (SMILES): N#Cc1ccccc1Cn1cc(CNC2=C(Cl)C(=O)c3cccnc3C2=O)nn1
InChIKey: CTGWNRFIOQUHLP-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of recombinant human Cdc25C using OMFP as substrate preincubated for 5 to 8 mins and measured every 5 mins 60 mins by fluorescence based assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 404.82, ALogP 2.21, HBA 8, HBD 1, PSA 113.56, QED 0.69
Compound (SMILES): O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccsc12
InChIKey: SLLJZTRKRSVUEA-VOGSPBGVSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of PB2 in Influenza A virus (A/Weiss/1943(H1N1)) infected in MDCK cells assessed as reduction in virus induced cell death after 5 days by CCK-8 assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 437.5, ALogP 4.68, HBA 6, HBD 3, PSA 103.79, QED 0.43
Compound (SMILES): CN(C)c1ccc(C2CCN(C(=O)Oc3cccc(N4CCS(=O)(=O)CC4)c3)CC2)cc1
InChIKey: VUMRWFALWQYISY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant MBP-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 457.6, ALogP 3.37, HBA 6, HBD 0, PSA 70.16, QED 0.7
Compound (SMILES): C#C[C@@H](CC(=O)O)NC(=O)c1cccc(Oc2cc(CN)cc(C(F)(F)F)n2)c1.Cl
InChIKey: MAFTYLHXVVVINE-ZOWNYOTGSA-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 6.519999980926514)
Descriptors: MW 407.35, ALogP 2.56, HBA 5, HBD 3, PSA 114.54, QED 0.61
Compound (SMILES): O=C(NO)c1ccc(Sc2nnc(-c3ccccc3)s2)cc1
InChIKey: QEYBQQFZJQVMRH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 329.41, ALogP 3.48, HBA 6, HBD 2, PSA 75.11, QED 0.57
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)Cn2ccnc2C(N)=N1
InChIKey: POIHLBHMIQIQIE-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 398.83, ALogP 2.96, HBA 6, HBD 2, PSA 98.19, QED 0.71
Compound (SMILES): CCCCN1CCC(Oc2ccc3c(C)c(C)c(=O)oc3c2)CC1
InChIKey: QHAPMVPRWPFYPM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 329.44, ALogP 4.05, HBA 4, HBD 0, PSA 42.68, QED 0.78
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CN(C(=O)C1CCCO1)CC2.O=C(O)C(F)(F)F
InChIKey: IUESDHYNIWZACD-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 501.58, ALogP 3.69, HBA 7, HBD 1, PSA 79.82, QED 0.65
Compound (SMILES): FC(F)(F)c1cc(Oc2nccc3ccsc23)ccc1-c1cccc2nccn12
InChIKey: BWXKKFQODXKNLQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 411.41, ALogP 6.42, HBA 5, HBD 0, PSA 39.42, QED 0.34
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: GVNVFTNAFASRTI-UYXAQDBLSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 1698.01
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(Cl)nc3)c(O)c(F)c2Br)C1=O
InChIKey: PJPPZYFTERXSRU-KMKOMSMNSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 474.7, ALogP 3.98, HBA 7, HBD 1, PSA 92.62, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OCc4ccc([N+](=O)[O-])cc4)c3c[n+]1CCC2.[Br-]
InChIKey: LNHMJNAHRJKWRH-UHFFFAOYSA-M
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Displacement of [3H]-acetyl-CoA from P300 (unknown origin) using peptide as substrate after 60 mins
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 487.53, ALogP 5.25, HBA 6, HBD 0, PSA 83.94, QED 0.2
Compound (SMILES): CCCCCCCC(=O)O[C@H]1C(=O)OCC1(C)C
InChIKey: JFRJDMPDZBYDIY-LBPRGKRZSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Mus musculus
UniProt: P19096
Assay: Inhibition of mouse FAS preincubated for 30 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 3 mins by spectrophotometric analysis
Measurement: IC50 = 20810 nM (pChEMBL 4.679999828338623)
Descriptors: MW 256.34, ALogP 2.84, HBA 4, HBD 0, PSA 52.6, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: TYKYLDWKGPIVOY-LHTWGCJGSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 3754.3
Compound (SMILES): CCc1cc(-c2noc([C@@H]3CCCN3C(=N)N)n2)ccc1OCc1ccc(C(F)(F)F)cc1.Cl
InChIKey: BJUFOZWZWKQVSR-FERBBOLQSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in Saccharomyces cerevisiae KYA1 assessed as yeast growth measured after 24 hrs
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.47, ALogP 4.93, HBA 5, HBD 2, PSA 101.26, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: YROPBALKTBNHTG-VRVQTJRSSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 3919.45
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C(C)(C)C
InChIKey: AKGTYSYXMRZPBV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 520.63, ALogP 4.89, HBA 8, HBD 1, PSA 75, QED 0.39
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)Nc1ncns1
InChIKey: ZNKNPJMCROFWAY-LREOWRDNSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 333.29, ALogP 1.4, HBA 9, HBD 3, PSA 162.27, QED 0.25
Compound (SMILES): CCS(=O)(=O)c1cc(CNC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1
InChIKey: RPXOERPNCNMVAU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 439.47, ALogP 2.68, HBA 7, HBD 1, PSA 106.84, QED 0.5
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: YYFZDPBEBICIIL-YCQDXCCBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 2711.06
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccc(S(N)(=O)=O)cc2)C3=O)c(C(=O)O)c1
InChIKey: JIGBEYVXORLZME-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 415.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 523.52, ALogP 2.13, HBA 7, HBD 3, PSA 173.17, QED 0.38
Compound (SMILES): N#Cc1ncc(Nc2ncc(-c3cccs3)cn2)cc1OC1CCCNC1
InChIKey: PNLWQRSPSHKBDQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 378.46, ALogP 3.35, HBA 8, HBD 2, PSA 95.75, QED 0.7
Compound (SMILES): COC(=O)c1ccc(CCCCCCC(=O)N2CCCC2)cc1
InChIKey: AWSGQUFGPHIQMK-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.43, ALogP 3.59, HBA 3, HBD 0, PSA 46.61, QED 0.54
Compound (SMILES): Cc1c(NC(=O)c2ccc(CN(C)CCO)n3cnnc23)cccc1-c1ccccc1
InChIKey: DONDKHKQVLURJG-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 after 15 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 3.38, HBA 6, HBD 2, PSA 82.76, QED 0.48
Compound (SMILES): C[C@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1
InChIKey: JLKSBHRAVFWETB-OAQYLSRUSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human whole blood assessed as inhibition of R848-induced IL-6 production preincubated for 90 mins followed by R848 stimulation and measured after 3.5 hrs by MSD assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 409.45, ALogP 1.5, HBA 8, HBD 2, PSA 101.22, QED 0.67
Compound (SMILES): CNC(=O)Nc1ccc(-c2ncc3c(n2)N2CCOC[C@@]2(C)C(=O)N3CC2CC2)cc1
InChIKey: YYVSGNQVBXYPOF-QFIPXVFZSA-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.49, ALogP 2.25, HBA 6, HBD 2, PSA 99.69, QED 0.78
Compound (SMILES): COc1cccc(OC)c1CNCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: CVRHGFJMPDOJGA-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 342.4, ALogP 2.51, HBA 5, HBD 3, PSA 79.82, QED 0.39
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIKey: PRJHEJGMSOBHTO-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 englerin A-induced calcium entry incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 524.88, ALogP 3.67, HBA 9, HBD 1, PSA 100.51, QED 0.38
Compound (SMILES): O=C(O)CNc1cccc(CN(Cc2ccc(C3CCCCC3)cc2)S(=O)(=O)c2cccnc2)n1
InChIKey: YWGMTVAEYSBDJH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation after 30 mins
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 494.62, ALogP 4.41, HBA 6, HBD 2, PSA 112.49, QED 0.43
Compound (SMILES): CCCCCCCCOc1ccc(-c2noc([C@@H]3CCCN3C(=N)N)n2)cc1C(F)(F)F.Cl
InChIKey: YIGAQKBPLMSWOD-LMOVPXPDSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CI15
Assay: Inhibition of recombinant mouse SphK1 expressed in baculovirus infected Sf9 insect cells using D-erythro-sphingosine as substrate measured after 30 mins in presence of [gamma32P]-ATP by liquid scintillation counting method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 453.51, ALogP 5.53, HBA 5, HBD 2, PSA 101.26, QED 0.28
Compound (SMILES): CC(C)c1cc(-c2cccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2)[nH]n1
InChIKey: XXCVUNNPXGEHGQ-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 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 389.29, ALogP 6.15, HBA 2, HBD 3, PSA 69.81, QED 0.5
Compound (SMILES): COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3cccc(Cl)c3)NC(=O)c3ccccn3)C2)cc1
InChIKey: YDGZONUYKPJHLQ-ZIZDPRJYSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 4.12 nM (pChEMBL 8.380000114440918)
Descriptors: MW 737.2, ALogP 3.94, HBA 8, HBD 2, PSA 151.84, QED 0.27
Compound (SMILES): N#Cc1ccc2c(c1)SC(=S)N1CCCN=C21
InChIKey: LDZQWDKVBOEJTR-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 259.36, ALogP 2.4, HBA 4, HBD 0, PSA 39.39, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(C(C)C)NC(=S)N[C@H]1/C=C/c1ccc(C(F)(F)F)cc1
InChIKey: LXJMNDGVVGKTKG-RNVIBTMRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as reduction in nitrophenol production using pNPP as substrate incubated for 30 mins by EnVisionMultilable plate reader based method
Measurement: IC50 = 10350 nM (pChEMBL 4.989999771118164)
Descriptors: MW 398.45, ALogP 4.04, HBA 3, HBD 2, PSA 50.36, QED 0.58
Compound (SMILES): C=CCc1ccccc1OCC(O)CNCCOCCOCCOCCOCCNC(=O)OC(C)(C)C
InChIKey: IKFYNQUUAZGHNL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H](-)CGP 12177 from human recombinant beta2 adrenoceptor after 120 mins by scintillation counting method
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 526.67, ALogP 2.34, HBA 9, HBD 3, PSA 116.74, QED 0.15
Compound (SMILES): N#CN1CC[C@@H](CC(=O)Nc2nnc(-c3cccc(Cl)c3)o2)C1
InChIKey: XMJJHIFQFKSSEW-JTQLQIEISA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 331.76, ALogP 2.52, HBA 6, HBD 1, PSA 95.05, QED 0.86
Compound (SMILES): Cl.Cl.Cl.Cn1cc(-c2cc(C(=O)N3CC[C@@H](O)C3)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1
InChIKey: BTIUBRPABHTTTH-HKPSJHCMSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.54, ALogP 1.04, HBA 9, HBD 2, PSA 131.41, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIKey: RUMPXLOFNBLILD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 513.6 nM (pChEMBL 6.289999961853027)
Descriptors: MW 407.8, ALogP 3.33, HBA 3, HBD 3, PSA 101.29, QED 0.72
Compound (SMILES): CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNCCC(=O)NCCCOCCOCCOCCCNC(C)=O)C(N)=O)C(C)(C)C)C(C)C
InChIKey: OVPLXCWVAZBKCG-FKSWXPOSSA-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 = 3.99 nM (pChEMBL 8.399999618530273)
Descriptors: MW 2963.59
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](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](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: YZUWXYMUROVZCS-MATIJTHNSA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1947.16
Compound (SMILES): COc1ccc(CNC(=O)c2sc3nnc(C)c(C)c3c2C2CC2)cc1F
InChIKey: ZPQANVMRLBDXAZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of Gqi5-fused human M4 AChR assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 385.46, ALogP 4.26, HBA 5, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): COC(=O)C(OC(=O)/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(OC)cc(C)c2O1)C(=O)OC
InChIKey: WAYSRDGVOXXQPA-JVOSARJMSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in African green monkey COS7 cells assessed as increase in receptor transcriptional activity by luciferase reporter gene assay relative to WY-14643
Measurement: EC50 = 1616 nM (pChEMBL 5.789999961853027)
Descriptors: MW 502.6, ALogP 4.8, HBA 8, HBD 0, PSA 97.36, QED 0.14
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCN4CCCC4)c(C)c3)nc2c1
InChIKey: PQZDYFRDRHRZGF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotinylated H4 peptide binding to recombinant N-terminal Hist-tagged BRD4 BD1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 423.51, ALogP 3.7, HBA 6, HBD 1, PSA 76.68, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]cnc23)CC1
InChIKey: YXARVHZXTQVAOP-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of human DDR1 using KKSRGDYMTMQIG as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 514.9, ALogP 5.26, HBA 5, HBD 3, PSA 112.66, QED 0.34
Compound (SMILES): CC1=CC(=O)[C@@H]2/C(C=O)=C\C[C@H]3[C@@H]([C@@H](C)/C=C\[C@H](O)C(C)(C)O)CC[C@]3(C)C[C@H]12
InChIKey: ZCYAUPOUCSSQGA-SFJLRTIMSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Ra PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometric analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 400.56, ALogP 4.02, HBA 4, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)CCCN5CCOCC5)cc4)c12)CCC3
InChIKey: FMAGVSOCDFMZSM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 420.52, ALogP 2.54, HBA 7, HBD 2, PSA 98.3, QED 0.64
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2CC2CCN(C(=O)CO)CC2)c[nH]c1=O
InChIKey: IQMWAJYJANEXAV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 380.45, ALogP 1.93, HBA 5, HBD 2, PSA 91.22, QED 0.72
Compound (SMILES): Cc1cc(NC2CCN(C)CC2)ccc1-c1cc2c(N3CCC[C@H](C(=O)NCc4ccc(Cl)cc4)C3)ncnc2[nH]1
InChIKey: SGZRMINOQUKJMF-QHCPKHFHSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) by TR-FRET assay
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 572.16, ALogP 5.63, HBA 6, HBD 3, PSA 89.18, QED 0.27
Compound (SMILES): CCCCCCCCCCNn1nnc2ccccc21
InChIKey: STPXQIRDVXKCSC-UHFFFAOYSA-N
Target: Cytochrome P450 4Z1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W10
Assay: Inhibition of CYP4Z1 (unknown origin) in human HepG2 cell membranes transduced with lentiviral vector using luciferin-benzyl ether as substrate incubated for 5 mins followed by NADPH addition and measured after 20 mins by P450-glo luciferase based luminescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 274.41, ALogP 4.12, HBA 4, HBD 1, PSA 42.74, QED 0.66
Compound (SMILES): CN(C)CCCNC(=O)c1nn(C)cc1NC(=O)c1cccc(-c2ccnc(NCC3CC3)c2)n1
InChIKey: RLELEERFDZWKND-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant N-terminal GST-tagged full-length IRAK4 expressed in baculovirus infected Sf9 insect cells using 5FAM-RKRQGSVRRRVH-COOH as substrate in presence of ATP by IMAP fluorescence polarization assay
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 476.59, ALogP 2.63, HBA 8, HBD 3, PSA 117.07, QED 0.36
Compound (SMILES): Cc1cnc(C(=O)NCCCOc2ccccc2)s1
InChIKey: KPNOHGSNLXPETR-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 276.36, ALogP 2.65, HBA 4, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): COc1cc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)cc(C(=O)O)c1
InChIKey: NCWIXSKRULUHPD-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 N-terminal 2,2-bipyridine-5-carboxylate-capped Envelope glycoprotein gp41 Fe2(env2.0)3 by C18FL probe based fluorescence quenching assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 530.58, ALogP 6.76, HBA 5, HBD 2, PSA 93.69, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1C
InChIKey: JVRSZIZQCMFLLJ-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 311.32, ALogP 3.74, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1
InChIKey: WQODWMNQVZHQDG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 313.21, ALogP 4.47, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): COc1cc2nncc(Oc3ccc(NC(=O)c4cn(C(C)C)c5ccccc5c4=O)cc3)c2cc1OC
InChIKey: JVQKIXBAOVAPKB-UHFFFAOYSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 510.55, ALogP 5.59, HBA 8, HBD 1, PSA 104.57, QED 0.3
Compound (SMILES): Cc1cccn2c(=O)cc(CSc3nnc(NC(=O)Nc4cccc(F)c4)s3)nc12
InChIKey: LIKDXRLPMBYEHO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 4043.2 nM (pChEMBL 5.389999866485596)
Descriptors: MW 442.5, ALogP 3.93, HBA 8, HBD 2, PSA 101.28, QED 0.36
Compound (SMILES): COCCn1ncc2cc(/C=N/c3ccc(Cl)c(Cl)c3)ccc21
InChIKey: QXXYHQFDAVNRLV-KEBDBYFISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as decrease in H2O2 production using p-tyramine as substrate incubated for 20 mins by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.23, ALogP 4.74, HBA 4, HBD 0, PSA 39.41, QED 0.62
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: RDAGFBRYMFTYRC-DYIHUDOBSA-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: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2632.06
Compound (SMILES): Cn1c(-c2ccc(C(=O)N3CCN(C(=O)C4(O)CC4)CC3)cc2)cc2ccccc21
InChIKey: IIGQFVQBJKKVJJ-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 403.48, ALogP 2.65, HBA 4, HBD 1, PSA 65.78, QED 0.73
Compound (SMILES): O=C([O-])[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@H](OCCNS(=O)(=O)[O-])O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: RJZNJWAMGFTKNP-WJKDCOTGSA-I
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin) using biotin-heparan sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 9537 nM (pChEMBL 5.019999980926514)
Descriptors: MW 879.78, ALogP -9.44, HBA 22, HBD 14, PSA 476.86, QED 0.04
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1C(F)(F)F
InChIKey: APOYWYOEJPPGTP-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 365.29, ALogP 4.46, HBA 4, HBD 1, PSA 68.02, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)N1CCc2ccc(-c3ccc4ccn(Cc5cccc(C(=O)O)c5)c4c3)cc21
InChIKey: SWSVUTNPZQDPGU-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 N-terminal 2,2-bipyridine-5-carboxylate-capped Envelope glycoprotein gp41 Fe2(env2.0)3 by C18FL probe based fluorescence quenching assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 468.55, ALogP 6.35, HBA 4, HBD 1, PSA 71.77, QED 0.38
Compound (SMILES): O/N=c1\cc(-c2ccc(Cl)cc2)oc2c1ccc1ccccc12
InChIKey: RSBONSBJHAWTOB-HEHNFIMWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 321.76, ALogP 5.2, HBA 3, HBD 1, PSA 45.73, QED 0.3
Compound (SMILES): C[C@@H](O[C@H]1CC[C@]2(CC1)COC(C)(C)C2)c1nc(-c2ccc(CS(C)(=O)=O)c(F)c2F)no1
InChIKey: ZMTAVWWTEKMMGT-SWHMAYCHSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at recombinant human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation measured after 30 mins
Measurement: EC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 484.57, ALogP 4.76, HBA 7, HBD 0, PSA 91.52, QED 0.58
Compound (SMILES): Cc1cnc(Nc2cccnc2F)nc1-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCN(C)CC3)cccc12
InChIKey: YTXXSESRXPGXSC-QGZVFWFLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK1 (866 to 1154 residues) expressed in insect cells using FITC-labeled C6-KKHTDDGYMPMSPGVA-NH peptide as substrate after 10 mins in presence of 5 mM ATP by caliper mobility shift assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 488.57, ALogP 3.79, HBA 7, HBD 3, PSA 102.07, QED 0.36
Compound (SMILES): Cl.NC[C@H]1C[C@]1(F)c1cccc(F)c1
InChIKey: WWBXYAHFUIPNKA-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human unedited 5HT2C receptor isoform INI expressed in Flp-In-293 cells assessed as increase in calcium influx measured for 300 secs by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 183.2, ALogP 1.97, HBA 1, HBD 1, PSA 26.02, QED 0.74
Compound (SMILES): NC(=O)Cc1ccc(Nc2nnc(-c3ccccc3OCc3ccccn3)c3sccc23)c(F)c1
InChIKey: HUMVRKWQRNLBMF-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19357
Assay: Induction of GLUT4 translocation in rat L6-GLUT4myc differentiated myotube cells after 20 mins by chemiluminescent method
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 485.54, ALogP 5.24, HBA 7, HBD 2, PSA 103.02, QED 0.31
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: WNDGQLLWERMQAP-FZOVYXMCSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [Lys2(sCy5),Arg4]-BVD-15 from C-terminal GFP-tagged neuropeptide Y4R (unknown origin) expressed in human 293TR cells measured after 30 mins by fluorescence analysis
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1721.05