lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1N1CCCCC1)Nc1cccc2[nH]c(=O)ccc12
InChIKey: GPTRLLZNVUQBQI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK cells assessed as inhibition of 10 nM capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 445.45, ALogP 4.25, HBA 4, HBD 3, PSA 90.12, QED 0.56
Compound (SMILES): Cc1nc(CN2CCC[C@H]2c2ncccc2C)cc(NCCN2CCOCC2)n1
InChIKey: ARQGNJZTDBMURV-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CD4-positive T cells assessed as inhibition of CXCL12-induced cytosolic calcium flux preincubated for 20 mins followed by CXCL12 addition by calcium 4 dye based FLIPR TETRA analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 396.54, ALogP 2.57, HBA 7, HBD 1, PSA 66.41, QED 0.77
Compound (SMILES): Cc1cccc(NC(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)c1
InChIKey: ZLJSVMIFLVDZAM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) incubated for 90 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 413.47, ALogP 4.74, HBA 4, HBD 3, PSA 78.79, QED 0.58
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Cc1c(-c2ccc(OC)cc2)nn2c(C)cc(C)nc12
InChIKey: NCZNMTMZFUJSRV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]-PK11195 from TSPO A147T mutant (unknown origin) expressed in human HEK293T cells assessed as inhibitory constant incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki = 80.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 428.54, ALogP 4.61, HBA 5, HBD 0, PSA 59.73, QED 0.43
Compound (SMILES): CCc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]23)cc1
InChIKey: QQUUWHSWDJLMMK-WXFUMESZSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 465.51, ALogP 4.25, HBA 5, HBD 0, PSA 80.75, QED 0.43
Compound (SMILES): COc1cccc2cc[n+](-c3ccc(Br)cc3Br)cc12.[Br-]
InChIKey: YVWQNECYLRHPBT-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 394.09, ALogP 4.65, HBA 1, HBD 0, PSA 13.11, QED 0.58
Compound (SMILES): C#CCN1CCCC(OC(=O)N(C)CC)C1
InChIKey: VOYPIHUBPQHSHA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.3, ALogP 1.17, HBA 3, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(CO)cc1)C(=O)c1ccco1
InChIKey: WPRYMNFCPFOICR-CHQNGUEUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta5 subunit using Suc-LLVY-Glo as substrate incubated for 2 hrs followed by substrate addition and measured for 10 mins by bioluminescent assay
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 641.72, ALogP 3.67, HBA 8, HBD 6, PSA 178.2, QED 0.11
Compound (SMILES): Cc1c([C@H](OC(C)(C)C)C(=O)O)c2n3cc(nc3c1CNC(C)C)-c1cccc(c1)-c1cc(F)ccc1O[C@@H](C)CCCCOC1(C)CCN2CC1
InChIKey: WNEZKPMBXQISJP-ZSQPVGNWSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human PXR transfected in human HepG2 cells co-transfected with CYP3A4-Luc plasmid incubated for overnight by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 714.92, ALogP 8.88, HBA 8, HBD 2, PSA 97.56, QED 0.2
Compound (SMILES): Cc1ccnc2nn(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)c(=O)n12
InChIKey: DQMKTHGILPMTIM-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 363.78, ALogP 1.87, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(-c3ccc(Cl)cc3)c(C3CCCCC3)nc21
InChIKey: NJHFAARZJJDXBG-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Positive allosteric modulator activity at human dopamine D5 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 81.7 nM)
Measurement: EC50 = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 419.91, ALogP 4.94, HBA 5, HBD 0, PSA 56.89, QED 0.43
Compound (SMILES): CC(C)(c1ccc(OCc2cnc(NS(C)(=O)=O)o2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIKey: CSFHWMYCPZPWSV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of AR in human LNCAP cells transfected with PSA reporter gene assessed as inhibition of R1881-induced PSA luciferase activity pretreated for 1 hr followed by R1881 addition and measured after 24 hrs by luciferase assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 524.43, ALogP 5.09, HBA 7, HBD 1, PSA 114.45, QED 0.37
Compound (SMILES): Cl.Clc1cc(-c2c[nH]c3ncccc23)cc2cccnc12
InChIKey: NPBUNTQKBSLGMM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 279.73, ALogP 4.43, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): Cc1cc(C)cc(N2C=Nc3cc(Cl)c(-c4cccc(O)c4)cc3C2C(=O)N(C)C[C@H](C)N)c1
InChIKey: JEZABFIGBDYTFL-MDYZWHIJSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 477.01, ALogP 5.36, HBA 5, HBD 2, PSA 82.16, QED 0.52
Compound (SMILES): Cc1ccc(C)c(Nc2c(Cl)cnc3ccc(Br)cc23)c1
InChIKey: ORROJWQVTQOZES-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated for 1 hr followed by fluorogenic probe addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 361.67, ALogP 6.01, HBA 2, HBD 1, PSA 24.92, QED 0.6
Compound (SMILES): COc1ccc(-c2ccc3c(Nc4cccc(NC(=O)Nc5cccc(F)c5)c4)ncnc3c2)cc1
InChIKey: MZSCXXULAXVJKH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human full-length His-tagged Aurora B expressed in baculovirus expression system using 5-FAM-LRRASLG-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 185.3 nM (pChEMBL 6.730000019073486)
Descriptors: MW 479.52, ALogP 6.83, HBA 5, HBD 3, PSA 88.17, QED 0.25
Compound (SMILES): c1cc2[nH]c(-c3n[nH]c4ncc(-c5cncc(CN6CCCCC6)c5)cc34)cc2cn1
InChIKey: CDIVEHHFZIBIDN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 409.5, ALogP 4.55, HBA 5, HBD 2, PSA 86.38, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)/C=C/C(=O)N2CCc3ccc(Nc4ncc(C)c(-c5cnn(C(C)C)c5)n4)cc3C2)cc1
InChIKey: WQBKMBBBWFAMFH-VAWYXSNFSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 520.64, ALogP 5.61, HBA 7, HBD 1, PSA 93.01, QED 0.25
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N[C@@H]2C(=O)NC[C@H]2O)cc1
InChIKey: JZALZTLCXBIYQS-NQIIRXRSSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 (unknown origin) in HEK293 cells assessed as thallium influx incubated for 30 mins by FLIPR based thallium influx assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 393.44, ALogP 1.75, HBA 4, HBD 4, PSA 103.45, QED 0.51
Compound (SMILES): COc1ccc(Oc2c(Cl)ccc(NC(=O)CC3CCN(S(C)(=O)=O)CC3)c2Cl)cc1C(C)C
InChIKey: BBMPOQQGDALYSO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at Gal4-fused RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 529.49, ALogP 5.92, HBA 5, HBD 1, PSA 84.94, QED 0.46
Compound (SMILES): N#C/N=C1/SCCN1Cc1ccc(-c2cccc(Cl)c2)o1
InChIKey: NRNRLXVQJHBCGL-OBGWFSINSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U-937 cells derived PDE4B using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 62800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 317.8, ALogP 3.99, HBA 4, HBD 0, PSA 52.53, QED 0.8
Compound (SMILES): N#Cc1ccc(Nc2nccc([C@H](O)c3ccc(-c4ccc(C#N)cc4)cc3C(F)(F)F)n2)cc1
InChIKey: YGDJSUJAJDJUHW-XMMPIXPASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase L100I mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 1739.4 nM (pChEMBL 5.760000228881836)
Descriptors: MW 471.44, ALogP 5.73, HBA 6, HBD 2, PSA 105.62, QED 0.39
Compound (SMILES): CC(C)(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(F)cc6)cncc5[nH]4)c3c2)c1
InChIKey: GGCWVVCAJRJUKG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 505.56, ALogP 6.35, HBA 5, HBD 3, PSA 112.24, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(C#N)c3)nc3ccsc23)c1
InChIKey: DUPFAGNYEYZTGC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using FAM-labelled peptide as substrate incubated for 10 mins in presence of ATP measured by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.46, ALogP 5.22, HBA 7, HBD 2, PSA 99.93, QED 0.42
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1cccc(C(F)(F)F)c1)c1ccc2ccccc2c1
InChIKey: WMOUNTYQKVWKLT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H] Spiperone from rat striatum dopamine D2 receptor measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 217.3 nM (pChEMBL 6.659999847412109)
Descriptors: MW 438.49, ALogP 5.78, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): O=C(c1ccc(Sc2ccccc2)cc1)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: NVPZAEGIVCBZRD-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 417.53, ALogP 5.28, HBA 4, HBD 1, PSA 57.61, QED 0.57
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C)C(C)(C)C
InChIKey: OJHRHYNROJEZIH-CLSZPEQESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1162.4
Compound (SMILES): CC(C)c1ccc(NC(=O)OC2CCCN(C3Cc4ccccc4C3)C2)cc1
InChIKey: DOQSUJLBOVDRML-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.52, ALogP 4.99, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1csc2ccccc12)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)COCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)(C)S)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIKey: YYGGNPIDYSEJHB-BYEIRUMPSA-N
Target: Golgi-associated PDZ and coiled-coil motif-containing protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HD26
Assay: Binding affinity to C-terminal His6 tagged CAL PDZ domain (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by fluorescence polarization based competition assay
Measurement: Kd = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 2123.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: JEUJPRDOTFWCHJ-RRRSFJALSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to recombinant human PTP1B measured by Surface plasmon resonance assay
Measurement: Kd = 86.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 2267.62
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@H]1CCC(=O)NCCCC[C@@H](CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O)S(C)(=O)=O)NC(=O)[C@H](C)NC(=O)CN(S(=O)(=O)c2ccc3ccccc3c2)C[C@H](Cc2ccc(O)cc2)NC1=O)S(C)(=O)=O)[C@@H](C)O
InChIKey: BHCTTWZHXFONCR-KSFJRRDYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human recombinant MDM2 (1 to 150 residue) expressed in Escherichia coli using presence of FITC-labelled compound by fluorescence polarization assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1648.97
Compound (SMILES): COc1cc2nccc(Oc3ccc(N/C(CC4CCCCC4)=N\S(=O)(=O)Cc4ccccc4)cc3F)c2cc1OC
InChIKey: ZZLZVJUGNMPOSC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr)4:1 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 50.54 nM (pChEMBL 7.300000190734863)
Descriptors: MW 591.7, ALogP 7.49, HBA 6, HBD 1, PSA 99.11, QED 0.15
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: WGUPMRJFAZHVKS-NLRVBDNBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length C-terminal FLAG-tagged human HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 477.36, ALogP 3.42, HBA 6, HBD 5, PSA 137.04, QED 0.12
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2CN(C(=O)C3CC3)Cc3cc(Cl)ccc32)CC1
InChIKey: ILAMSZWRQPUFNA-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 438.96, ALogP 4.11, HBA 3, HBD 0, PSA 47.1, QED 0.71
Compound (SMILES): CC1(C)C(=O)Nc2nc(-n3nc(Cc4ccccc4F)c4ccccc43)nc(N)c21
InChIKey: QNUPYQFTEKQWOL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 402.43, ALogP 3.36, HBA 6, HBD 2, PSA 98.72, QED 0.55
Compound (SMILES): CCOc1ccc2c(c1[C@@H]1C[C@H]1CN)CCO2.Cl
InChIKey: CZVVNGCGYYHXBE-QLSWKGBWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 233.31, ALogP 2.08, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): COc1c(C)n(-c2ccc(OC3CCN(C(C)C)CC3)cc2)ccc1=O
InChIKey: GSEPVAQTFFYXHG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells preincubated for 5 mins followed by forskolin-stimulation and measured after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: IC50 = 8.92 nM (pChEMBL 8.050000190734863)
Descriptors: MW 356.47, ALogP 3.41, HBA 5, HBD 0, PSA 43.7, QED 0.82
Compound (SMILES): OC[C@@H](Nc1ncnc2[nH]c(-c3cccnc3)cc12)c1ccccc1
InChIKey: CVIZQBPTEOBVGM-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 331.38, ALogP 3.17, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): CCC(=O)N(CCN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(OC)cc1
InChIKey: QJJOFHXMRIILNX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pnetazocin from sigma1 receptor in guinea pig brain membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 398.52, ALogP 4.53, HBA 3, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): Br.CC1(C)N=C(N)N=C(N)N1OCCCSc1ccc(Cl)cc1
InChIKey: RMYIPDVPWAMOKJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 using DHF as substrate by spectrophotometric analysis
Measurement: Ki = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 341.87, ALogP 2.43, HBA 7, HBD 2, PSA 89.23, QED 0.61
Compound (SMILES): Cc1nn(-c2cc(N[C@H]3CC[C@H](O)CC3)c3c(=O)[nH]c(C(C)(C)C)cc3c2)c2c1C(=O)CC(C)(C)C2
InChIKey: NPIUOSXQRJZWKI-KESTWPANSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of FITC-GDA binding to human HSP90-beta incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.65, ALogP 5.19, HBA 6, HBD 3, PSA 100.01, QED 0.47
Compound (SMILES): O=c1c2ccc(Cl)cc2oc2ccc(OCCCCCN3CCCCCC3)cc12
InChIKey: LKXYCZQRBHVDER-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cells by microbeta scintillation analysis
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 413.95, ALogP 6.02, HBA 4, HBD 0, PSA 42.68, QED 0.35
Compound (SMILES): O=C(NC(COCc1cn(CCCc2cn(C[C@H]3NC[C@@H](O)[C@H]3O)nn2)nn1)(COCc1cn(CCCc2cn(C[C@H]3NC[C@@H](O)[C@H]3O)nn2)nn1)COCc1cn(CCCc2cn(C[C@H]3NC[C@@H](O)[C@H]3O)nn2)nn1)c1cc(C(=O)NC(COCc2cn(CCCc3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)nn2)(COCc2cn(CCCc3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)nn2)COCc2cn(CCCc3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)nn2)cc(C(=O)NC(COCc2cn(CCCc3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)nn2)(COCc2cn(CCCc3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)nn2)COCc2cn(CCCc3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)nn2)c1
InChIKey: PHQMWBJSWNYRKG-PDKMCVCWSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Inhibition of human recombinant lysosomal alpha-GalA using 4-methylumbelliferyl-alpha-D-glucopyranoside as substrate preincubated for 45 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 3267.58
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)C2Cc3ccccc3N2C)CC1
InChIKey: RDGGXTBAOGMDEE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity against 5-H3R in guinea pig ileum preincubated for 10 mins followed by 2-methyl 5-HT addition
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 335.45, ALogP 2.7, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cnoc1)c1ccccc1
InChIKey: JGHVVDLYCZTYNZ-IBGZPJMESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Covalent inhibition of Trypanosoma cruzi cruzipain using Z-Phe-Arg-7-amidomethylcoumarin as substrate measured after 5 mins by fluorometric analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 3.14, HBA 4, HBD 3, PSA 100.02, QED 0.48
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccc([N+](=O)[O-])cc2)c1)c1ccccc1
InChIKey: KAFUVAXDRNZXSW-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 537.6, ALogP 6.57, HBA 6, HBD 2, PSA 110.57, QED 0.16
Compound (SMILES): CC#CC(=O)Nc1cc2cc(-c3cnn(C)c3)ccc2cn1
InChIKey: VDHIIIYZVNENLN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 290.33, ALogP 2.6, HBA 4, HBD 1, PSA 59.81, QED 0.74
Compound (SMILES): COCC/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1C
InChIKey: HRWKVXNBUJGZQM-JLZFKDTQSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated for 90 mins at 37 degC followed by incubated for 15 mins in room temperature by pathhunter beta-arrestin assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 402.9, ALogP 4.48, HBA 5, HBD 1, PSA 62.13, QED 0.59
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cccc(Nc3ncnc4cc(-c5cnn(C)c5)ccc34)c2)cc1
InChIKey: DTZIBBKDJUBFMP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human full-length His-tagged Aurora B expressed in baculovirus expression system using 5-FAM-LRRASLG-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 944.2 nM (pChEMBL 6.03000020980835)
Descriptors: MW 462.56, ALogP 6.15, HBA 6, HBD 2, PSA 84.73, QED 0.32
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3OC(F)F)c[nH]c2c1
InChIKey: FTHWYCLTONRIMR-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 384.39, ALogP 3.26, HBA 6, HBD 3, PSA 98.65, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)[C@H](O)CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(N)=O.O=C(O)C(F)(F)F
InChIKey: MVQCAMYBKVFTMC-CWTLIFFUSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of N-terminal GST-fused human P300 (1284 to1673 residues) catalytic domain expressed in sf9 insect cells using histone H3 and [acetyl-3H]-acetylcoenzyme A as substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 880.66, ALogP -2.31, HBA 19, HBD 10, PSA 392.73, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(NC(=O)NCCCCCCCCCCC(=O)O)cc2-c2ccccc2)cc1
InChIKey: OSMZASATHHLTQT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of recombinant human COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's reagent based enzyme immunoassay
Measurement: IC50 = 10920 nM (pChEMBL 4.960000038146973)
Descriptors: MW 541.67, ALogP 4.9, HBA 6, HBD 4, PSA 156.41, QED 0.2
Compound (SMILES): Cc1cc2onc(C)c2cc1NS(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: STOPBLDARCSNDA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 371.25, ALogP 4.55, HBA 4, HBD 1, PSA 72.2, QED 0.73
Compound (SMILES): CN1CCc2ccc(-c3n[nH]c(=O)o3)cc21
InChIKey: JCLLEIZPONKHSZ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 217.23, ALogP 1.02, HBA 4, HBD 1, PSA 62.13, QED 0.77
Compound (SMILES): CC(C)SC(=O)N1CCC(Oc2cc(N3CCc4ccccc43)ncn2)CC1
InChIKey: CISHLRPEHITLLC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.53, ALogP 4.28, HBA 6, HBD 0, PSA 58.56, QED 0.77
Compound (SMILES): Cc1nc2ccc(Oc3ccc(O)c(C(C)(C)C)c3)cc2n1C
InChIKey: LQWRSCHPPDJXLC-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of FITC-RIP140 peptide binding to N-terminal His-tagged human GST-ERRalpha-LBD (290 to 519 residues) expressed in Escherichia coli incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 310.4, ALogP 4.68, HBA 4, HBD 1, PSA 47.28, QED 0.75
Compound (SMILES): CC[C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)CN1
InChIKey: SUQQDRCRQDKHCI-STQMWFEESA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 389.43, ALogP 4.59, HBA 4, HBD 3, PSA 65.63, QED 0.61
Compound (SMILES): CCOC(=O)CNC(=O)Nc1cc2c(c3c1CCCC3)CCC2
InChIKey: IXXJSPXSINECPT-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 316.4, ALogP 2.74, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): O=C(O)c1cc2c(Nc3ccc(F)c(Cl)c3)ccc(Cl)c2[nH]1
InChIKey: KWQZPPUNBXQDSB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.15, ALogP 5.06, HBA 2, HBD 3, PSA 65.12, QED 0.63
Compound (SMILES): CN(C(=O)C1CC(F)(F)C1)[C@H]1CCN(C(=O)c2ccc(NC(C)(C)C)nc2)C1
InChIKey: LNRDXZLYXCJNEE-HNNXBMFYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of vanin-1 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.47, ALogP 3.01, HBA 4, HBD 1, PSA 65.54, QED 0.85
Compound (SMILES): Cn1c(C(=O)Nc2cccc3c2N(Cc2ccc(OC[C@H]4CCNC4)cc2)CCC3)cc2sccc21
InChIKey: CVJFCHJDIDTEAT-NRFANRHFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 148.56 nM (pChEMBL 6.829999923706055)
Descriptors: MW 500.67, ALogP 5.43, HBA 6, HBD 2, PSA 58.53, QED 0.36
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)NCC(=O)NCC(=O)O2
InChIKey: FTXPGTDKAFEPGS-XWDUBYFRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in 293T cells using Ac-KGLGK(Ac)-MCA as substrate incubated for 30 mins in presence of 0.1 mM DTT by fluorescence plate reader assay
Measurement: IC50 = 92.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 472.59, ALogP -0.5, HBA 8, HBD 4, PSA 142.7, QED 0.23
Compound (SMILES): C[C@@H]1CC[C@@H](c2nc(CN(C)C)c(-c3ccccc3)o2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: JKPFXWCWKYDCSB-TZIWHRDSSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of orexin A-induced intracellular Ca2+ release by FLIPR assay
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 470.58, ALogP 4.39, HBA 7, HBD 0, PSA 80.29, QED 0.42
Compound (SMILES): c1ccc(Cc2ccc(-c3coc4ccc(-c5cn[nH]c5)nc34)cc2)cc1
InChIKey: JOZUGIHTSIWTIK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1 using ERMRPRKRQGSVR substrate by radiometric scintillation assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 351.41, ALogP 5.48, HBA 3, HBD 1, PSA 54.71, QED 0.47
Compound (SMILES): CCN1[C@H]2Cc3c4ccc(C(=O)O)cc4nn3[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: MNPCPZFFXZLCLX-BKQUXSEHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: AlphaScreen Assay: 15 μL of compound in 20% DMSO (serial pre-dilutions of compound are done in 100% DMSO) is pipetted to the wells of a white OptiPlate-96 (Perkin Elmer). A mix consisting of 20 nM GST-MDM2 protein (aa 23-117) and 20 nM biotinylated p53 wt peptide (encompassing aa 16-27 of wt human p53, amino acid sequence QETFSDLWKLLP-Ttds-Lys-Biotin, molecular weight 2132.56 g/mol) is prepared in assay buffer (50 mM Tris/HCl pH 7.2; 120 mM NaCl; 0.1% bovine serum albumin (BSA); 5 mM dithiothreitol (DTT); 1 mM ethylenediaminetetraacetic acid (EDTA); 0.01% Tween 20). 30 μL of the mix is added to the compound dilutions and incubated for 15 min at rt while gently shaking the plate at 300 rounds per minute (rpm). Subsequently, 15 μL of premixed AlphaLISA Glutathione Acceptor Beads and AlphaScreen Streptavidin Donor Beads from PerkinElmer (in assay buffer at a concentration of 10 μg/mL each) are added and the samples are incubated for 30 min at rt in the dark (shaking 300 rpm). Afterwards, the signal is measured in a PerkinElmer Envision HIS Multilabel Reader using the AlphaScreen protocol from Perkin Elmer.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 551.41, ALogP 5.61, HBA 5, HBD 2, PSA 87.46, QED 0.35
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C(F)(F)F)nc1C(=O)N2C
InChIKey: NBWMAQBZMDRVON-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of Focal adhesion kinase (unknown origin) using Tyr 07 peptide substrate incubated for 60 mins at room temperature followed by 60 mins development reaction measured fluorescence by Z-LYTE assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 617.7, ALogP 4.28, HBA 11, HBD 1, PSA 93.2, QED 0.45
Compound (SMILES): Nc1n[nH]c(N2CCC(N3C[C@H](CO)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIKey: NFCCGJZRWCEETB-DLBZAZTESA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of full-length C-terminal his-tagged human recombinant CHIT1 catalytic domain (1 to 386 residues) expressed in HEK293F cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 406.92, ALogP 1.31, HBA 7, HBD 3, PSA 103.53, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NS(C)(=O)=O)c2cccc3c2CCN3C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)c2cccc(OC)c2)cc1
InChIKey: QITSHWUVULBLPV-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 786.91, ALogP 2.9, HBA 12, HBD 2, PSA 194.79, QED 0.19
Compound (SMILES): COc1ncc(-c2nc3c(N4CCCCC4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: MZKLUQYBZREHON-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length His-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate by ADP-Glo reagent based assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 518.57, ALogP 4.23, HBA 9, HBD 1, PSA 110.2, QED 0.4
Compound (SMILES): N[C@@H](c1ccccc1)[C@@H](O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: LGXZEBGEBDJZBV-VXKWHMMOSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2a expressed in HEK293 cells cotransfected with Gal4 luciferase reporter plasmid and VP16-TNFalpha(1-76)-NTF incubated for 24 hrs by luciferase reporter gene assay based luminescence assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 465.4, ALogP 4.25, HBA 4, HBD 2, PSA 83.63, QED 0.52
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: WAWCRLSQMDCJPJ-PVUNVYOASA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of APJ receptor (unknown origin) expressed in Chem-5 cells assessed as stimulation of Ca2+ mobilization by Calcium 6-GF dye based fluorescence based assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 2803.15
Compound (SMILES): Clc1cnc2nc(N3C[C@@H]4C[C@H]3CN4)c3nncn3c2c1
InChIKey: UQBSWCUGMJBYTB-IUCAKERBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: HotSpot Assay: In vitro profiling protein kinases was performed using the HotSpot assay platform. Briefly, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compounds were delivered into the reaction, followed 15-20 minutes later by addition of a mixture of ATP (Sigma, St. Louis Mo.) and 33P ATP (Perkin Elmer, Waltham Mass.) to a final concentration of 10 μM. Reactions were carried out at room temperature for 120 min, followed by spotting of the reaction mixtures onto P81 ion exchange filter paper (Whatman Inc., Piscataway, N.J.). Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. After subtraction of background derived from control reactions containing inactive enzyme, kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle (dimethyl sulfoxide) reactions. IC50 values and curve fits were obtained using Prism (GraphPad Software).Reaction Conditions: Buffer Conditions: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/mL BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO. ATP concentration: 10 μM. Reaction Time: 2 hours. Compound 3 was tested at 10 concentrations as follows with a comparison to the common kinase inhibitor reference compound staurosporine. Compounds were tested in a 10-point IC50 mode with 3-fold serial dilution starting at 10 uM. Control Compound was tested in a 10-point IC50 with 3-fold serial dilution starting at 20 uM.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 301.74, ALogP 0.88, HBA 7, HBD 1, PSA 71.24, QED 0.72
Compound (SMILES): Cc1cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC(C)C)nc2cn1
InChIKey: XPTXJWPEBCICKX-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 413.47, ALogP 4.48, HBA 6, HBD 1, PSA 63.17, QED 0.67
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCCNS(=O)(=O)c3ccc(Cl)cc3)c2)c1
InChIKey: SPONXCPFWXXIGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 574.11, ALogP 6.25, HBA 6, HBD 3, PSA 109, QED 0.16
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: NSRNFWBIWVFHLH-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin D1 (unknown origin)
Measurement: IC50 = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 517.04, ALogP 5, HBA 8, HBD 3, PSA 100, QED 0.33
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cccc2ccccc12)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](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C)[C@@H](C)O)C(C)(C)S
InChIKey: WLQVFPTVEULJPX-OKIZOJHASA-N
Target: Golgi-associated PDZ and coiled-coil motif-containing protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HD26
Assay: Binding affinity to C-terminal His6 tagged CAL PDZ domain (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr using FAM-22 probe by fluorescence polarization based competition assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1645
Compound (SMILES): O=C(c1cncn1Cc1ccc(F)cc1)N1CCN(C2CC2)c2ccccc21
InChIKey: YOYFGBZPWLVCSH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293T cells assessed intracellular cAMP level by HTRF assay
Measurement: EC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 376.44, ALogP 3.7, HBA 4, HBD 0, PSA 41.37, QED 0.7
Compound (SMILES): Cc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1cnc2nccnc2c1
InChIKey: RMWZHPCZUMHPGY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 15 mins in presence of [33P]-ATP by liquid scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 408.49, ALogP 2.74, HBA 7, HBD 2, PSA 101.92, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)CNC(=O)/C=C/c2ccc(O)c(OC)c2)cc1
InChIKey: HQHUHBMSMSWDBN-ONNFQVAWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 17290 nM (pChEMBL 4.760000228881836)
Descriptors: MW 356.38, ALogP 2.18, HBA 5, HBD 3, PSA 96.89, QED 0.66
Compound (SMILES): Cc1noc2ccc(-c3nc4ccc(N5CCOCC5)cc4n3CC3CCCCC3)cc12
InChIKey: VILNULXIVDYIGA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 430.55, ALogP 5.57, HBA 6, HBD 0, PSA 56.32, QED 0.42
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(-c2ccc(NC(=O)Cc3onc(-c4ccc(OC)cc4)c3-c3ccc(OC)cc3)cc2)cc1
InChIKey: YFCGIQMBTPELFJ-GKFVBPDJSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as peroxidase activity using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 792.03, ALogP 12.96, HBA 6, HBD 2, PSA 102.69, QED 0.05
Compound (SMILES): COc1ccn2c(=O)n(-c3cccc(-c4ccc(C(N)=O)c5[nH]c6cc(C(C)(C)O)ccc6c45)c3C)c(=O)cc2c1
InChIKey: HPPFVYVYCRLUIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length His-tagged human BTK expressed in baculovirus expression system using fluoresceinated peptide as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 548.6, ALogP 4.4, HBA 7, HBD 3, PSA 131.82, QED 0.29
Compound (SMILES): COc1ccc(-c2cccc(C(=O)O)c2)n2nc(C3(C(=O)NCC(C)C)CC3)nc12
InChIKey: YPDWOULMGWLSOV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 408.46, ALogP 2.91, HBA 6, HBD 2, PSA 105.82, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)CC1.Cl
InChIKey: NLZRWWKHTCAJCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 453.58, ALogP 4.19, HBA 6, HBD 1, PSA 71.11, QED 0.6
Compound (SMILES): Cc1nnc(-c2ccc(Nc3nc4n(n3)CCCN4c3cccc(Cl)c3)cc2)o1
InChIKey: BFAHJNDZUPNGPN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human H4 cells overexpressing human APP695 K595N/M596L mutant assessed as decrease in amyloidbeta42 levels at 24 hrs by Alphalisa method
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 407.87, ALogP 4.58, HBA 8, HBD 1, PSA 84.9, QED 0.53
Compound (SMILES): COc1cc(Nc2nc(N)nc3c2ncn3Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc(OC)c1
InChIKey: BZGXWZHACIVINX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate by Fluorescence analysis
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 510.56, ALogP 4.05, HBA 10, HBD 4, PSA 155.23, QED 0.23
Compound (SMILES): O=c1c2cc(F)ccc2n2c(=S)[nH]nc2n1CCc1cccnc1
InChIKey: WKMISPZKBDDFFG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 341.37, ALogP 2.48, HBA 6, HBD 1, PSA 67.98, QED 0.58
Compound (SMILES): COc1ccc(-c2cn3c(=O)[nH]cc(F)c3n2)cc1
InChIKey: LPGAREQBYDCESQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 259.24, ALogP 1.84, HBA 4, HBD 1, PSA 59.39, QED 0.76
Compound (SMILES): C#CCSc1nc2nc(C)cc(Nc3ccc(F)cc3)n2n1
InChIKey: WYFOUTWILOEPNR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 313.36, ALogP 3.04, HBA 6, HBD 1, PSA 55.11, QED 0.59
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4C(=O)CCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)c1
InChIKey: HAQNOFVRIRROBH-RVQPDCMISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal GST-tagged VEGFR2 (789 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo luminescent assay
Measurement: IC50 = 80.42 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1056.36