lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)N/N=C2\CCc3cccc(O)c32)cc1
InChIKey: PJXHZIHOOUSMMP-XDJHFCHBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.43, ALogP 1.72, HBA 5, HBD 2, PSA 99.07, QED 0.8
Compound (SMILES): O=C1CN(c2cn[nH]c(=O)c2Cl)CCN1Cc1ccccc1OC(F)(F)F
InChIKey: TWTOUKFJYMYLBR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of rosiglitazone-activated human TRPC5 channel expressed in HEK293 cells assessed as reduction in Ca2+ current measured at +80 mV with holding potential of -60 mV by Q-patch clamp assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 402.76, ALogP 2.17, HBA 5, HBD 1, PSA 78.53, QED 0.85
Compound (SMILES): O=C(O)c1ccccc1-c1c2ccccc2cc2c1ccc1ccccc12
InChIKey: YVXHAGSYJGTKJN-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of N-terminal 6x-His-tagged recombinant human SOS1 catalytic domain (residues 564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in 50 nM SOS1-mediated GDP/GTP nucleotide exchange upon 2 uM N-terminal-GST-tagged H-Ras (1 to 166 residues) by BODIPY-FL-GDP dissociation assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 348.4, ALogP 6.51, HBA 1, HBD 1, PSA 37.3, QED 0.29
Compound (SMILES): CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)[C@@H](C)C1
InChIKey: QXEOEUJHFADTJH-HNNXBMFYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of SMYD3 (unknown origin) using MAP3K2 peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by MTase Glo reagent based luminescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 429.95, ALogP 4.46, HBA 4, HBD 0, PSA 62.74, QED 0.72
Compound (SMILES): Cc1noc2ccc(Nc3n[nH]c4ncc(F)cc34)cc12
InChIKey: JRJYHSWBPDNZCM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 283.27, ALogP 3.29, HBA 5, HBD 2, PSA 79.63, QED 0.59
Compound (SMILES): COC(=O)C(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
InChIKey: SPEZJZNDUGDVFQ-ZROIWOOFSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 429.48, ALogP 3.9, HBA 8, HBD 1, PSA 105.5, QED 0.48
Compound (SMILES): C=CCN(NC(=O)NCCCN1CCN(c2ccccc2OC)CC1)c1ccc(OC)cc1
InChIKey: KSKYFMKUEDYOIZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 453.59, ALogP 3.12, HBA 6, HBD 2, PSA 69.31, QED 0.31
Compound (SMILES): CC(C)(O)CC(C)(C)Nc1nc(-c2ccncc2Cl)nc2cnccc12
InChIKey: XCYRNDNAPFRZGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 371.87, ALogP 4.09, HBA 6, HBD 2, PSA 83.82, QED 0.7
Compound (SMILES): O=C(CCCCCCC1CCCCC1)N1CCCC1
InChIKey: GIPNZNCWTVCKSF-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 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 265.44, ALogP 4.53, HBA 1, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): Cc1nc(Cl)cc(N2CC(NC(=O)c3sc4c(c(C)cc5nc(C)nn54)c3N)C2)n1
InChIKey: CONTYSFGWBZCFO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 AchR expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 442.94, ALogP 2.51, HBA 9, HBD 2, PSA 114.33, QED 0.47
Compound (SMILES): COc1ncc(C(F)(F)F)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1c1ccccc1C1CC1
InChIKey: SUABDIFTWCMXSW-YUDMECHNSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at forskolin-stimulated CFTR F508del mutant in human NHBE cells after 18 to 24 hrs in presence of GLPG1873 by voltage-clamp based assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 604.67, ALogP 6.14, HBA 6, HBD 1, PSA 98.19, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)CCCOc2ccccc2)cn1
InChIKey: GYALTZYKYLJGGM-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 270.33, ALogP 3.19, HBA 3, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): CC(=O)CN1C(=O)C(=O)c2cc(Br)ccc21
InChIKey: VGVMSWNPMWWYRF-UHFFFAOYSA-N
Target: Cullin-4A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13619
Assay: Inhibition of GST-tagged CUL4A/Rbxl ubiquitin ligase activity (unknown origin) assessed as reduction in reconstituted DDB1 ubiquitination in presence of ubiquitin, El, E2 and DDB1 incubated for 1 hr by Western blotting analysis
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 282.09, ALogP 1.57, HBA 3, HBD 0, PSA 54.45, QED 0.77
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cccc(OC2CCCC2)c1
InChIKey: NMMIEPGFDDMZMV-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 360.44, ALogP 2.63, HBA 4, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1cccc(CCCCCCNC(=O)/C=C/c2cccnc2)c1
InChIKey: IMZSPKOXCNAVIW-WUKNDPDISA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using NAM and PRPP as substrates incubated for 60 mins in presence of NMNAT1 measured at 5 mins interval for 30 mins by WST1 assay
Measurement: IC50 = 5.08 nM (pChEMBL 8.289999961853027)
Descriptors: MW 477.63, ALogP 5.12, HBA 4, HBD 2, PSA 88.16, QED 0.28
Compound (SMILES): CCCCC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(C(F)(F)F)nc2)CC1
InChIKey: USODMUAOORTTEQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 558.01, ALogP 5.82, HBA 7, HBD 1, PSA 88.83, QED 0.31
Compound (SMILES): COCc1cn(-c2ccc(C(=O)O)cc2)nn1
InChIKey: MIKUGZUZRWUAQJ-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: Inhibition of fluorescent labelled LBS2 DNA binding to human herpesvirus 8 C-terminal His-tagged LANA oligomerization deficient mutant DBD (1008 to 1146 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 60 mins followed by fluorescent labelled LBS2 addition and measured after 90 mins by fluorescence polarization assay
Measurement: IC50 = 210000 nM (pChEMBL 3.680000066757202)
Descriptors: MW 233.23, ALogP 1.11, HBA 5, HBD 1, PSA 77.24, QED 0.86
Compound (SMILES): CCCN(CCC)[C@H](c1ccccn1)[C@@H](c1ccccn1)N(CCC)C[C@H](O)CO
InChIKey: ARIVZVAHCXZRND-TUACAJSNSA-N
Target: Potassium voltage-gated channel subfamily E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15382
Assay: Inhibition of IKs (unknown origin)
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 414.59, ALogP 3.45, HBA 6, HBD 2, PSA 72.72, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc(-c4cccc(C(F)(F)F)c4)nn3)cc2)cn1
InChIKey: PBYFXEFTMBEMLE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 383.38, ALogP 4.41, HBA 5, HBD 0, PSA 48.53, QED 0.52
Compound (SMILES): Cc1cc(Nc2cc(N3CCC[C@@H](C(=O)NCc4ccc(OC(F)(F)F)cc4)C3)ccn2)ccc1NC1CCN(C)CC1
InChIKey: DFVKZHFSOAJABY-XMMPIXPASA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human N-terminal GST-tagged ROS1 (catalytic domain 1883 - 2347 residues) expressed in baculovirus system assessed as decrease in substrate phosphorylation using TK peptide as substrate preincubated with enzyme for 30 mins followed by substrate addition by HTRF method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 596.7, ALogP 6.07, HBA 7, HBD 3, PSA 81.76, QED 0.28
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CCCCNC(C)=O)c2c1
InChIKey: YMYZMIQUFMWKQL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by FRET-based Lantha-screen Eu kinase binding assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 325.41, ALogP 3.42, HBA 4, HBD 1, PSA 56.15, QED 0.71
Compound (SMILES): CSC1=C(C)C(=O)c2ccccc2C1=O
InChIKey: LQCRQSQHGKVTCR-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 218.28, ALogP 2.7, HBA 3, HBD 0, PSA 34.14, QED 0.73
Compound (SMILES): N#CN1CCC(NC(=O)Cc2ccc(-c3ccccc3)cc2)C1
InChIKey: IFKLULFQFQDZMO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 305.38, ALogP 2.57, HBA 3, HBD 1, PSA 56.13, QED 0.88
Compound (SMILES): CC(=O)N1CCC(C2=C(C)c3cc(O)ccc3O[C@H]2c2ccc(OCCN3CC(CF)C3)cc2)CC1
InChIKey: ASHIUGJZVZKVGV-LJAQVGFWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 494.61, ALogP 4.84, HBA 5, HBD 1, PSA 62.24, QED 0.6
Compound (SMILES): C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@H]1C(=O)N(CCO)c2ncccc2-c2ccccc21
InChIKey: YCBAQKQAINQRFW-SCLBCKFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) mediated Notch signaling
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 464.44, ALogP 2.09, HBA 5, HBD 3, PSA 111.63, QED 0.58
Compound (SMILES): COc1cc(C(=O)N(C)C)ccc1Nc1nc(O[C@H]2CC[C@](C)(O)CC2)c2cc[nH]c2n1
InChIKey: HYVCWCBCAQETLO-CWSKOGRWSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Kinase Tracer 236 binding to recombinant human full-length GST-tagged TTk expressed in baculovirus expression system measured after 1 hr by LanthaScreen Eu--kinase binding assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 439.52, ALogP 3.48, HBA 7, HBD 3, PSA 112.6, QED 0.54
Compound (SMILES): CN1C(=O)c2ncccc2-c2cc(-c3ccc(F)cn3)ccc2C12CC2
InChIKey: IZIKBZZLXHLKOX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Positive allosteric modulation of human mGluR3 expressed in HEK293 cells assessed as increase in glutamate-induced calcium mobilization preincubated for 10 mins followed by glutamate addition and measured for 3 mins by Fluo4-AM dye based FLIPR assay
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 345.38, ALogP 4.02, HBA 3, HBD 0, PSA 46.09, QED 0.67
Compound (SMILES): Nc1ncnc2c1c(Sc1ccccc1Cl)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: PKBYHTLNWSKTJB-LKGUXBDMSA-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 488.94, ALogP 0.05, HBA 12, HBD 4, PSA 188.7, QED 0.37
Compound (SMILES): C=CCSc1nnc(-c2cc3ccccc3n2CC=C)n1-c1ccccc1
InChIKey: AHQWGNLPDNWNFS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full length N-terminal GST- tagged PARP1 expressed in baculovirus infected sf9 cells using Colorimetric HRP as substrate incubated for 30 mins by UV/Vis spectrophotometer analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 372.5, ALogP 5.35, HBA 5, HBD 0, PSA 35.64, QED 0.32
Compound (SMILES): CCc1cc(C(=O)O)c2c(C(C)C)nn(-c3cccc(Cl)c3)c2n1
InChIKey: GPXRRUDPSLQBLD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in human HepG2 cells after 24 hrs by renilla luciferase reporter gene assay
Measurement: EC50 > 2270 nM (pChEMBL 5.644000053405762)
Descriptors: MW 343.81, ALogP 4.46, HBA 4, HBD 1, PSA 68.01, QED 0.76
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1cccc(-c3nn[nH]n3)c1)C2=O
InChIKey: PVFLDVIYCDNDDQ-JYRVWZFOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 333.31, ALogP 1.58, HBA 6, HBD 2, PSA 123.85, QED 0.7
Compound (SMILES): O=C(c1nn(-c2ccccc2)c2c1CC(NCCc1cccc(O)c1)CC2)N1CCCCC1
InChIKey: VTLIUVKSLLYGQP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor (unknown origin) expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 444.58, ALogP 3.89, HBA 5, HBD 2, PSA 70.39, QED 0.61
Compound (SMILES): CCN(c1cnc(C(=O)[C@H]2C[C@@H]2C(=O)O)c(OC)c1)c1ccc(F)c2ccccc12
InChIKey: WZZGQVYQQSYOEW-IRXDYDNUSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human N-terminal His6-tagged LTC4S expressed in Pichia pastoris X33 using LTA4 methyl ester and glutathione as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 408.43, ALogP 4.44, HBA 5, HBD 1, PSA 79.73, QED 0.58
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1sc1cc(C(F)(F)F)ccc12
InChIKey: RNLIBAZSDBDBSR-COPLHBTASA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition measured for 60 mins in presence of NADPH by diaphorase/resazurin-based assay
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 494.47, ALogP 5.21, HBA 8, HBD 1, PSA 84.65, QED 0.38
Compound (SMILES): O=C(Cc1cc(=O)oc2cc(O)ccc12)NCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: DAQNBCYDFLMHTD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured at 2 mins interval by Ellman's method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 513.64, ALogP 5.65, HBA 6, HBD 3, PSA 104.46, QED 0.18
Compound (SMILES): COC/C=C/C1=C(C)c2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC(CF)C2)cc1
InChIKey: IUUIMBVXEBTHCZ-JNMYPXEXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 439.53, ALogP 4.78, HBA 5, HBD 1, PSA 51.16, QED 0.61
Compound (SMILES): CC[C@@H]1C[C@H](C(=O)Nc2ccc(OC)c(Cl)c2)CCN1c1ncccc1C
InChIKey: LNXRALJARVEUQC-NVXWUHKLSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 387.91, ALogP 4.69, HBA 4, HBD 1, PSA 54.46, QED 0.81
Compound (SMILES): COc1ccc(CN2CCc3c(c(C(=O)NCc4cccc5ccccc45)nn3CCNC(C)C)C2)c2ccccc12
InChIKey: KTVWXYGBCPXDAK-UHFFFAOYSA-N
Target: Peroxisomal membrane protein PEX14 (SINGLE PROTEIN), Homo sapiens
UniProt: O75381
Assay: Inhibition of biotinylated PEX5-derived ALSENWAQEFLA binding to human N-terminal His-tagged PEX14 (21 to 84 residues) expressed in Escherichia coli BL21 by Alphascreen assay
Measurement: EC50 = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 561.73, ALogP 5.68, HBA 6, HBD 2, PSA 71.42, QED 0.23
Compound (SMILES): CC(C)(O)c1ccc2c(c1)ncn2-c1cccc(-c2ccccc2C#N)c1
InChIKey: HLKYSQGBIIIQJN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha1beta3gamma2 expressed in HEK293 cell membranes incubated for 40 or 90 mins by liquid scintillation counting method
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 353.43, ALogP 4.79, HBA 4, HBD 1, PSA 61.84, QED 0.58
Compound (SMILES): CC(C)(C)OC(C(=O)O)c1c(-c2ccc3c(c2)CCCO3)nc(-c2ccc(-c3ccccc3)cc2)c2ccccc12
InChIKey: NTRNLNAHAHOPNJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of LEDGF/p75-independant HIV1 His/FLAG-tagged integrase expressed in Escherichia coli BL21(DE3) by HTRF assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 543.66, ALogP 8.5, HBA 4, HBD 1, PSA 68.65, QED 0.23
Compound (SMILES): CN(C)c1ccc(C(=O)N(CCC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: QTFSTBMIPPVQGH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 expressed in baculovirus infected Sf9 cells using Z-Lys(Ac)-AMC as substrate incubated for 90 mins followed by trypsin addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 474.56, ALogP 3.22, HBA 5, HBD 3, PSA 101.98, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCCO)[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: ZTNPVYBROJICQU-FUHWJXTLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 369.6 nM (pChEMBL 6.429999828338623)
Descriptors: MW 437.91, ALogP 1.19, HBA 5, HBD 3, PSA 129.8, QED 0.62
Compound (SMILES): O=c1[nH]cnc2c1ncn2CC[S+]([O-])CCP(=O)([O-])[O-].[Na+].[Na+]
InChIKey: GVDDODJMLBSIEN-UHFFFAOYSA-L
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by Hanes-plot based method
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.27, ALogP -0.95, HBA 6, HBD 3, PSA 144.16, QED 0.46
Compound (SMILES): CC(C1=Nc2ccccc2S(=O)(=O)N1c1cccnc1)n1cnc2c(N)ncnc21
InChIKey: FYIKMPTZRQOSIZ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 420.46, ALogP 2.3, HBA 9, HBD 1, PSA 132.25, QED 0.54
Compound (SMILES): COc1n[nH]c2ncc(-c3cn(-c4cccc(NS(=O)(=O)c5cccc(Cl)c5)c4)nn3)cc12
InChIKey: LINQTWIEQGHYTF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human B-RAF V600E mutant using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.93, ALogP 3.67, HBA 8, HBD 2, PSA 127.68, QED 0.38
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1NC(=O)CCN
InChIKey: RBBZOCOZIYNTCM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 470.62, ALogP 1.57, HBA 9, HBD 3, PSA 111.88, QED 0.56
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(N)=O)s1
InChIKey: IXYHJKATNNCWRX-JKSUJKDBSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) expressed in Escherichia coli BL21 incubated for 20 mins using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 423.54, ALogP 4.06, HBA 5, HBD 1, PSA 84.99, QED 0.74
Compound (SMILES): O=C(CCCCSc1nc(-c2ccc3ccccc3c2)cc(=O)[nH]1)NO
InChIKey: TVGKKFWZZRSYCE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using RHK-K(Ac) as substrate by homogeneous fluorescence release assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 369.45, ALogP 3.36, HBA 5, HBD 3, PSA 95.08, QED 0.2
Compound (SMILES): CC1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2ccccn2)C1=O
InChIKey: YBOXDYNVUOQZKI-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 388.4, ALogP 0.38, HBA 6, HBD 2, PSA 139.53, QED 0.56
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1)c1cc-2ccn1.O=C(O)C(F)(F)F
InChIKey: WSCPOXFKXHZHRK-KAPRSBACSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human activated factor XI using pyro-Glu-Pro-Arg-pNA as substrate by spectrophotometry
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 591.04, ALogP 6.13, HBA 7, HBD 3, PSA 127.24, QED 0.26
Compound (SMILES): C[S+]([O-])c1cccc(-c2ccc3ncc(-c4cccc([S+](C)[O-])c4)n3n2)c1
InChIKey: LYCGFALANCIGKS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at holding potential of -90 mV by QPatch clamp method
Measurement: IC50 = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 395.51, ALogP 3.54, HBA 5, HBD 0, PSA 76.31, QED 0.5
Compound (SMILES): CCOC(=O)N1CCN(CC(=O)Nc2ccc(OC3CCN(C4CCC4)CC3)cc2)CC1.Cl.Cl
InChIKey: SPHXQTQHNWMMOJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 444.58, ALogP 2.79, HBA 6, HBD 1, PSA 74.35, QED 0.7
Compound (SMILES): CO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIKey: AYLRDCMVLGWCIO-TURQNECASA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 430.24, ALogP -1.54, HBA 9, HBD 5, PSA 197.61, QED 0.31
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: XPKCDLNFXNVNGO-KUMIWLGSSA-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 < 10 nM (pChEMBL 8)
Descriptors: MW 1675.94
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)c3cnccn3)C2)cc1
InChIKey: AEDFSTDJGZDDAR-KNZVSNRJSA-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 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 738.19, ALogP 3.34, HBA 9, HBD 2, PSA 164.73, QED 0.27
Compound (SMILES): O=S(=O)(c1ccncc1)c1ccc(N2CC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1
InChIKey: NIMLAJOQSRTWMK-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Fluorescence Polarization (FP) Competitive Binding Assay: A fluorescence polarization (FP) competitive binding assay was used to determine the binding affinities of representative menin inhibitors. A FAM labeled fluorescent probe was designed and synthesized based on a MLL1 peptide (FAM-MM2). Equilibrium dissociation constant (Kd) value of FAM-MM2 to menin protein was determined from protein saturation experiments by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and the protein with increasing concentrations up to full saturation. Serial dilutions of the protein were mixed with FAM-MM2 to a final volume of 200 μl in the assay buffer (PBS with 0.02% Bovine γ-Globulin and 4% DMSO. 0.01% Triton X-100 was added right before assays). Final FAM-MM2 concentration was 2 nM. Plates were incubated at room temperature for 30 minutes with gentle shaking to assure equilibrium. FP values in millipolarization units (mP) were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 1 96-well, black, v-bottom plates (Thermo Scientific, Waltham, Mash.) at an excitation wavelength of 485 nm and an emission wavelength of 530 nm. Kd value of FAM-MM2, which was calculated by fitting the sigmoidal dose-dependent FP increases as a function of protein concentrations using Graphpad Prism 6.0 software (Graphpad Software, San Diego, Calif.), is determined as 1.4 nM.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 570.8, ALogP 5.29, HBA 6, HBD 1, PSA 65.54, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)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](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)CC)CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: FGJOIWGKNAXKRB-OVNZZODJSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of (sCy5)-[Lys2 Arg4]-BVD15 from GFP-tagged Y1R in human HEK293T cells assessed as inhibitory constant incubated for 5 mins followed by (sCy5)-[Lys2 Arg4]-BVD15 addition and measured after 30 mins by fluorescence based assay
Measurement: Ki = 0.2754 nM (pChEMBL 9.5600004196167)
Descriptors: MW 2310.7
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCCO)nc12
InChIKey: DRMWODYMTZYUOM-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 434.57, ALogP 4.62, HBA 7, HBD 3, PSA 99.61, QED 0.2
Compound (SMILES): Cc1cc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)cc(C)c1Oc1ccnc(NC(=O)C2CC2)c1
InChIKey: KVVWSWZRLJGEJZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Displacement of fluorescein labeled ATP probe from full length His/GST-tagged RIPK3 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 512.54, ALogP 5.38, HBA 6, HBD 2, PSA 102.32, QED 0.35
Compound (SMILES): O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccc(F)cc1F
InChIKey: JCGNKABWZNWWCR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 615.49, ALogP 6.01, HBA 7, HBD 1, PSA 93.01, QED 0.25
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2C3)c(=O)[nH]1
InChIKey: ZKGOGZALFREBNG-KIEJEIKLSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells incubated for 7 hrs in absence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 660.41, ALogP -0.34, HBA 18, HBD 5, PSA 289.19, QED 0.17
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1C(=O)/C=C/c1ccc(F)cc1
InChIKey: SHZBNJLCLBIWMX-FMIVXFBMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 assessed as conversion of arachidonic acid to 5-HPETE using arachidonic acid as substrate in presence of ATP by UV-vis spectrophotometry analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 366.42, ALogP 4.74, HBA 4, HBD 1, PSA 59.06, QED 0.52
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(c3)CCC(=O)N4)c2)cc1
InChIKey: ZIOSPUHRWHMHJG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.52, ALogP 3.91, HBA 5, HBD 3, PSA 99.77, QED 0.5
Compound (SMILES): CCC(CC)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C)C(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: XUKKOACYCAFCIZ-AFQSPAIMSA-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 = 5.69 nM (pChEMBL 8.239999771118164)
Descriptors: MW 2430.84
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)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)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)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](C)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](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)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)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: ICOKTYNJWNRENY-CZVJXMOHSA-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 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 3657.14
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)NS2(=O)=O)c1ccc(-c2ccccc2)cc1
InChIKey: MUSMQEOVWVXHSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.41, ALogP 3.04, HBA 4, HBD 2, PSA 92.34, QED 0.73
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cc(OC)c(OCCO)c(OC)c3)nc2c1
InChIKey: NBFKQOJZKSJRCM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 2 (unknown origin) incubated for 30 mins by ELISA
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 402.4, ALogP 2, HBA 8, HBD 2, PSA 112.13, QED 0.59
Compound (SMILES): Nc1ccc2oc(N3CCN(Cc4ccc(Cl)cc4)CC3)nc2c1
InChIKey: WQKQRQOPCMJJSB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 342.83, ALogP 3.39, HBA 5, HBD 1, PSA 58.53, QED 0.74
Compound (SMILES): O=c1[nH]c(N2CCC3(CC2)CNc2ccccc23)nc2c1CCCC2
InChIKey: SBYKJNMYJXVHLX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 336.44, ALogP 2.61, HBA 4, HBD 2, PSA 61.02, QED 0.84
Compound (SMILES): [2H]C([2H])([2H])C([2H])(Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C([2H])([2H])[2H]
InChIKey: VERWOWGGCGHDQE-WFBMWZOZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild-type ALK (unknown origin)
Measurement: IC50 = 169.8 nM (pChEMBL 6.769999980926514)
Descriptors: MW 558.15, ALogP 6.36, HBA 8, HBD 3, PSA 105.24, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(OCCCCCCN2CCCC2)cc1O
InChIKey: RDXMXMFYYIGFGR-NTCAYCPXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 393.53, ALogP 5.32, HBA 4, HBD 1, PSA 49.77, QED 0.32
Compound (SMILES): O=C(Nc1cccnc1)c1ccccc1OCc1cccc(Cl)c1F
InChIKey: QUPPTAYDAYKQPD-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) over-expressed in H5 insect cell lysate using C6-NBD-Ceramide and DMPC as substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TLC or HPLC method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 356.78, ALogP 4.71, HBA 3, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): Nc1ncnc2c1c(SCc1ccccc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: OJELGLQJHTUEFC-CNEMSGBDSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 468.52, ALogP -0.46, HBA 12, HBD 4, PSA 188.7, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cc(Cl)c(Oc2ccc(Cl)cc2)cc1S(=O)(=O)O
InChIKey: HNNYCAVUIIOQND-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 incubated for 10 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS addition and measured after 30 mins by fluorescence method
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 555.75, ALogP 7.35, HBA 4, HBD 3, PSA 104.73, QED 0.29
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cncnc23)c(F)c1
InChIKey: YUVVZEHBMXMOCY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of biotin-labelled SRC-1 peptide recruitment preincubated for 15 mins followed by biotin-labelled SRC-1 peptide addition and measured after overnight incubation by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 464.76, ALogP 4.69, HBA 6, HBD 1, PSA 97.97, QED 0.44
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3cc(F)cc(O)c3C)s2)cc(C)c1O
InChIKey: XBQIFUGTDIWDFC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 356.42, ALogP 5.12, HBA 4, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): COc1cc(OCc2ccccc2C(F)(F)F)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: DNZFXDNAOUIABD-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full-length human PAR4 expressed in HEK293 cells assessed as inhibition of AYPGKF-induced intracellular calcium mobilization preincubated for 30 mins followed by AYPGKF addition and measured by calcium indicator-based FLIPR assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 475.45, ALogP 5.82, HBA 8, HBD 0, PSA 71.02, QED 0.31
Compound (SMILES): CCCNP(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: XBRYFYVWFPOYAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 759.4 nM (pChEMBL 6.119999885559082)
Descriptors: MW 354.37, ALogP 2.23, HBA 4, HBD 2, PSA 98.49, QED 0.74
Compound (SMILES): CC(C)(C)Cc1cnc(CCc2ccc(-c3cccc(F)c3C(=O)O)cc2)n1CC(=O)O
InChIKey: LLRZUZCSJJVZPG-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in CHOK1 cells measured after 1 hrs by IP-One HTRF assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 438.5, ALogP 4.85, HBA 4, HBD 2, PSA 92.42, QED 0.52
Compound (SMILES): C=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(C4(C)CC4)c(Cl)cc3O)CC2)C1
InChIKey: IPFOCHMOYUMURK-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Covalent inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as loss of C12 tryptic peptide of KRAS G12C mutant measured after 6 hrs by LC-MS/MS analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 432.95, ALogP 2.05, HBA 5, HBD 2, PSA 76.12, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(NC(=O)C3CCCCC3)cc2)cc1
InChIKey: MLNYLAOHNCLUQX-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 415.56, ALogP 5.27, HBA 4, HBD 1, PSA 72.47, QED 0.68
Compound (SMILES): COc1ccc2nc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)cn2n1
InChIKey: JHWJIKWZGYRLLO-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Competitive displacement of 3[H]retinol from biotinylated RBP4 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 6.36 nM (pChEMBL 8.199999809265137)
Descriptors: MW 404.39, ALogP 3.78, HBA 5, HBD 0, PSA 59.73, QED 0.67
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1cc(C(F)(F)F)ccn1)CCc1ccccc1)OCc1ccccc1
InChIKey: QARNMPSHGVOBHU-KKLGXJKSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured up to 40 mins by fluorescence assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 587.64, ALogP 6.77, HBA 4, HBD 2, PSA 80.32, QED 0.19
Compound (SMILES): Nc1ccc(/C=C/c2ccc(O)c(-c3ncccn3)c2)cc1
InChIKey: AYOIUNJNRLPRDU-NSCUHMNNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 peptide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 289.34, ALogP 3.6, HBA 4, HBD 2, PSA 72.03, QED 0.57
Compound (SMILES): Cc1ccccc1CN1CCn2cc(O)c(=O)cc2C1
InChIKey: PKFAQFAAQDMRBB-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human MB-COMT expressed in HEK293 cells using dopamine as substrate and SAM as cofactor preincubated for 30 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 270.33, ALogP 1.88, HBA 4, HBD 1, PSA 45.47, QED 0.91
Compound (SMILES): CCN(C(=O)NCCCn1cncc1C)c1ccc(OC)c(OC)c1
InChIKey: JIMUACTTYOJSOU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 346.43, ALogP 2.83, HBA 5, HBD 1, PSA 68.62, QED 0.75