lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C1\Nc2ccccc2C(=O)N2CCC[C@@H]12)/C=C/c1c[nH]c2ccc(I)cc12
InChIKey: QYCYAGNBFOSDSN-BSLZNEBSSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Binding affinity to GST-tagged p97 (unknown origin) by CD spectroscopy
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 509.35, ALogP 4.97, HBA 3, HBD 2, PSA 65.2, QED 0.39
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1F
InChIKey: URVMQMKGIVIILI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 375.87, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): NC(=O)c1cnc2ccc(-c3cccnc3)cc2c1NC1CCCCC1
InChIKey: FBAGSPXKRDFJOK-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based fluorescence plate reader analysis
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 346.43, ALogP 4.14, HBA 4, HBD 2, PSA 80.9, QED 0.74
Compound (SMILES): COc1cc(OC)c(-c2cn3cc(NCCN)c(N4CCOCC4)cc3n2)cc1Cl
InChIKey: MUKGJPMFENLBMW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 3.35 nM (pChEMBL 8.470000267028809)
Descriptors: MW 431.92, ALogP 2.88, HBA 8, HBD 2, PSA 86.28, QED 0.59
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC([C@@H](F)c3ccc(F)cc3F)CC1)CCN(C=O)C2.O=C(O)C(F)(F)F
InChIKey: SFHGAUFJGIJDAV-ZMBIFBSDSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins in presence of 300 uM IBMX by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 447.51, ALogP 4.02, HBA 5, HBD 1, PSA 61.36, QED 0.68
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cc(Cl)ccc1O
InChIKey: UQWYDZCIYINORK-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 392.66, ALogP 3.62, HBA 4, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccc2)N[C@H](c2cccc(Cl)c2)C(F)(F)F)CC1
InChIKey: DCAAPPQAAPSMIP-ZWKOTPCHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 421.85, ALogP 4.32, HBA 3, HBD 2, PSA 64.92, QED 0.7
Compound (SMILES): COc1ccc(-c2c(Nc3cc4ncnn4cn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: XGYUTYKKZLAFAU-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 526.56, ALogP 5.21, HBA 9, HBD 2, PSA 114.5, QED 0.31
Compound (SMILES): C=CCNc1nc(Nc2ccc(OC)cc2)c2cnn(C)c2n1
InChIKey: AVICHOHWVUZNML-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 310.36, ALogP 2.71, HBA 7, HBD 2, PSA 76.89, QED 0.68
Compound (SMILES): O=C1Nc2[nH]nc(C3CCN(c4cnc(C(F)(F)F)cn4)CC3)c2[C@H](C(F)(F)F)[C@@H]1O
InChIKey: MRLRCPOQGQFNRZ-AAEUAGOBSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 450.34, ALogP 2.56, HBA 6, HBD 3, PSA 107.03, QED 0.61
Compound (SMILES): NC(=O)CN1CC[C@H](n2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)C1
InChIKey: JTDACXIRLCDBSH-LBPRGKRZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) in the presence of ATP by caliper mobility shift assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 380.41, ALogP 1.14, HBA 8, HBD 2, PSA 121.52, QED 0.7
Compound (SMILES): Oc1ccc(-c2ccc3c(-c4ccc(CN5CCCC5)o4)n[nH]c3n2)cc1
InChIKey: GQOBRAOMHJWICL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using peptide substrate measured after 1 hr by LanthaScreen assay
Measurement: IC50 = 253.18 nM (pChEMBL 6.599999904632568)
Descriptors: MW 360.42, ALogP 4.19, HBA 5, HBD 2, PSA 78.18, QED 0.57
Compound (SMILES): Clc1cc(NCC2CC2)c2ncc(-c3ccc4[nH]ccc4c3)n2n1
InChIKey: DEPZFEDACDOJII-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) -dependent cleavage of FAM-labeled stem-loop RNA containing the XBP1 cleavage site preincubated for 30 mins followed by RNA XBP1 substrate addition and measured after 15 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.81, ALogP 4.35, HBA 4, HBD 2, PSA 58.01, QED 0.58
Compound (SMILES): Cl.Cl.Cl.Cl.N=C(N)N(CCCCN1CCN(CCCCN(Cc2ccc(C(F)(F)F)cc2)C(=N)N)CC1)Cc1ccc(C(F)(F)F)cc1
InChIKey: BQEUDUCJVHZQBC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum preincubated for 10 mins followed by histamine addition during 30 mins equilibration period with washing every 10 mins
Measurement: Kd = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 628.71, ALogP 4.99, HBA 4, HBD 4, PSA 112.7, QED 0.1
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccccc2OC)o1
InChIKey: DLSBQJNDSTZPAA-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 431.49, ALogP 2.8, HBA 6, HBD 3, PSA 121.11, QED 0.15
Compound (SMILES): Nc1ncnn2c(-c3cccc(C(=O)O)c3)cc(-c3ccnn3C3CCCCC3)c12
InChIKey: HXNNCLVSKQYQAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 402.46, ALogP 4.05, HBA 7, HBD 2, PSA 111.33, QED 0.53
Compound (SMILES): COc1ccc(-c2cc3c(c(=O)o2)C[C@H]2[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4CC[C@@]2(C)O3)cc1
InChIKey: BOMYZLARCFYSCM-RGXZNCPUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins by Ellman's method
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 434.53, ALogP 5.21, HBA 5, HBD 0, PSA 65.74, QED 0.65
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)OCO2)OCc1ccccc1
InChIKey: HMGGLRRJVAZNKZ-REZHQCRGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human microsomal MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate preincubated with substrate for 10 mins followed by enzyme addition by spectrophotometric analysis
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 308.33, ALogP 3.73, HBA 4, HBD 0, PSA 44.76, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)CC(CCN)c2nnc(CCCC(C)C)n2C2CC2)c(C)c1
InChIKey: NVCMJGZWAKZEDM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgamma LBD transcriptional activity expressed in CHOK1 cells after 2 days by luciferase reporter gene assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.59, ALogP 4.67, HBA 5, HBD 2, PSA 85.83, QED 0.56
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: JRWKJGIKIBTXMV-AWNIVKPZSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 5.67 nM (pChEMBL 8.25)
Descriptors: MW 445.32, ALogP 5.3, HBA 4, HBD 1, PSA 79.55, QED 0.37
Compound (SMILES): CCc1cc(CC)cc(-c2ccc(C(=O)O)cc2)c1
InChIKey: JJXUZQPWLRVRDC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at Gal4-LBD fused RXRalpha (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 254.33, ALogP 4.18, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCCCSc1nnc(-c2ccccc2)n1C.Cl
InChIKey: VYHRVDZNMSGPDZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 253.1 nM (pChEMBL 6.599999904632568)
Descriptors: MW 426.56, ALogP 4.51, HBA 6, HBD 1, PSA 51.97, QED 0.38
Compound (SMILES): CC(C)(O)c1ccc(-c2nc3c(Cl)cccc3c(=O)[nH]2)cc1
InChIKey: BMZFSQDDGKZEHW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length Myc/His-tagged Parp-1 expressed in baculovirus infected Sf21 insect cells assessed as reduction in auto-PARsylation using activated DNA as substrate incubated for 150 mins in presence of NAD and bio-NAD as co-substrate by TR-FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 314.77, ALogP 3.47, HBA 3, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(CC#N)c(F)c21
InChIKey: FNHFEBYJFXVWAM-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 385.44, ALogP 4.55, HBA 4, HBD 1, PSA 61.84, QED 0.55
Compound (SMILES): COC(=O)[C@]12CCCC(C)(C)[C@@H]1C(Br)C(=O)c1cc(C(C)C)c(OC(C)=O)c(OC(C)=O)c12
InChIKey: LBQYRAPMKLCDSR-SBWOFWGBSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 523.42, ALogP 4.86, HBA 7, HBD 0, PSA 95.97, QED 0.32
Compound (SMILES): COC(=O)Nc1ccc2c(c1)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)N2
InChIKey: CSKKNBZYECOLGO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 347.9 nM (pChEMBL 6.460000038146973)
Descriptors: MW 339.31, ALogP 3.27, HBA 5, HBD 2, PSA 110.57, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)Nc2cc(-c3c(C)oc(C)c3C(=O)O)ccc2N(CC(C)C)C2CCCCC2)c1
InChIKey: FAKFGDFZAAHHJV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production incubated for 24 hrs relative to control
Measurement: IC50 = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 517.67, ALogP 8.01, HBA 4, HBD 3, PSA 94.81, QED 0.28
Compound (SMILES): C[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CC(F)(F)F)c2c1
InChIKey: HGXMMYZMQDREHA-QGZVFWFLSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 483.49, ALogP 3.99, HBA 5, HBD 3, PSA 87.38, QED 0.37
Compound (SMILES): N#C/C(=C\C=C\c1ccc2c(c1)OCO2)C(=O)Oc1ccccc1
InChIKey: CWOXRHRQESBIRY-VCXFDYNHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate preincubated with substrate for 10 mins followed by enzyme addition by spectrophotometric analysis
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 319.32, ALogP 3.48, HBA 5, HBD 0, PSA 68.55, QED 0.28
Compound (SMILES): COc1ccc(CSc2nnc(-c3ccc(OCC(=O)Nc4cnn(C)c4)cc3)n2Cc2ccccc2)cc1
InChIKey: OZJYZMLEKLNUJB-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of N-terminal His6-tagged PDEdelta (unknown origin) expressed in Escherichia coli BL21(DE3)-condon plus-RIL cells after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 540.65, ALogP 5.05, HBA 9, HBD 1, PSA 96.09, QED 0.23
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2c2c1OCCO2
InChIKey: XROVNERVLRWCAV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST-tagged VEGFR2 cytoplasmic domain (790 to 1356 residues) expressed in baculovirus expression system using Ulight-JAK-1(Tyr1023) peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrometric method
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 546.89, ALogP 6.52, HBA 7, HBD 2, PSA 103.83, QED 0.29
Compound (SMILES): COc1c(OCCCN2CCCC2)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: BLGJBAPXCFIRHI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) expressed in Escherichia coli BL21 codon-plus cells using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 519.64, ALogP 6.22, HBA 7, HBD 1, PSA 81.37, QED 0.21
Compound (SMILES): C/C=C/C/C(C)=C\[C@@H]1OC(=O)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]2O)/C=C/C[C@H](OC)/C(C)=C/[C@@H](C)C[C@H]2C=C[C@H]1OO2
InChIKey: CQLLFSOVOHCWRU-SZIPKRNLSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit skeletal muscle microsomes SERCA1a
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 622.75, ALogP 3.24, HBA 11, HBD 3, PSA 142.37, QED 0.21
Compound (SMILES): CC(CO)(Nc1nc(-c2ccncc2)nc2cnccc12)C(F)(F)F
InChIKey: IJPRRFQGFGXIFM-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 349.32, ALogP 2.81, HBA 6, HBD 2, PSA 83.82, QED 0.75
Compound (SMILES): Cn1nc(O)c(C(=O)O)c1CSc1ccccc1
InChIKey: ZHAYGNAAJUYMAL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum recombinant N-terminal His6-tagged DHODH (159-569 residues) expressed in Escherichia coli BL21(DE3) using DHO as substrate measured every min for 5 mins by DCPI dye-based photometric analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.31, ALogP 2.12, HBA 5, HBD 2, PSA 75.35, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(C(F)(F)F)cc3)nc3ccccc32)cn1
InChIKey: CWEVROJMSUOQSU-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH in presence of radiolabelled substrates and acetyl-coA by enzyme coupled FabD/FabH assay system
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 523.52, ALogP 6.97, HBA 6, HBD 0, PSA 65.6, QED 0.25
Compound (SMILES): C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: MGZKYOAQVGSSGC-DLBZAZTESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 503.39, ALogP 4.49, HBA 7, HBD 2, PSA 94.6, QED 0.46
Compound (SMILES): Cn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(S(N)(=O)=O)cc21
InChIKey: NUOSEGUBWBCTJI-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 393.47, ALogP 2.5, HBA 5, HBD 2, PSA 98.21, QED 0.56
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4cc(C)ccc4[nH]3)CC2)cc1
InChIKey: YANXWMHYXTZCSA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 393.49, ALogP 3.32, HBA 4, HBD 1, PSA 57.8, QED 0.7
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)NN)ccc1C(=O)O
InChIKey: VTEOEZZCPIDOEZ-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 273.29, ALogP 1.4, HBA 4, HBD 3, PSA 97.35, QED 0.45
Compound (SMILES): COC(=O)CCn1c2cc(OC)ccc2c2ccnc(C)c21
InChIKey: QLMKOBFAGMGYOS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 298.34, ALogP 3.07, HBA 5, HBD 0, PSA 53.35, QED 0.69
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1ccc2ccccc2c1O
InChIKey: WOZXYMSMGOPKHW-ACCUITESSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in supersomes using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 304.35, ALogP 4.45, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): CCC(=O)Nc1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: BGJWIUBTZNQFLN-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGAKRHRKV-biotin) from His6/FLAG-tagged TEV fused ATAD2 bromodomain (981 to 1121 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.29, ALogP 2.97, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): NCc1cc(Oc2cccc(C(=O)Nc3ccccc3)c2)n2nccc2n1
InChIKey: MFHFPKNPLFMFFP-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 359.39, ALogP 3.23, HBA 6, HBD 2, PSA 94.54, QED 0.57
Compound (SMILES): CCCCCNC(=S)NNC(=O)c1ccccc1O
InChIKey: FRPZMCYSPPESIB-UHFFFAOYSA-N
Target: D-alanine--D-alanine ligase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q47758
Assay: Inhibition of Enterococcus faecalis JH2-2 C-terminal 6His-tagged DdlB expressed in Escherichia coli LMG194 preincubated for 30 mins followed by substrate addition and measured after 20 mins by Biomol Green reagent assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 281.38, ALogP 1.69, HBA 3, HBD 4, PSA 73.39, QED 0.38
Compound (SMILES): CN1CCN(c2nc(N)nc(CCC3CCCCC3)n2)CC1
InChIKey: DNUJVQSFERJDLZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human H4 receptor expressed in Sf9 cell membranes co-expressing Galphai2/Gbeta1gamma2
Measurement: Ki = 2847 nM (pChEMBL 5.550000190734863)
Descriptors: MW 304.44, ALogP 1.72, HBA 6, HBD 1, PSA 71.17, QED 0.91
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: KPSLPZOPULYDAJ-OWYDSONPSA-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 = 1173 nM (pChEMBL 5.929999828338623)
Descriptors: MW 3592.19
Compound (SMILES): COc1ccc(C(=O)c2sc3nnc(C)c(C)c3c2N)cc1
InChIKey: ZNODMHKRIVRESL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 313.38, ALogP 3.13, HBA 6, HBD 1, PSA 78.1, QED 0.75
Compound (SMILES): CC1=NC2(CCN(C)CC2)C(=O)N(c2c(C)cccc2C)C1=O
InChIKey: UOZGZTQNYJCRFH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in HEK cells by radioligand binding assay
Measurement: Ki = 1707 nM (pChEMBL 5.769999980926514)
Descriptors: MW 313.4, ALogP 2.1, HBA 4, HBD 0, PSA 52.98, QED 0.75
Compound (SMILES): CCNc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIKey: LXRKIRGIHYIFJW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 424.57, ALogP 2.69, HBA 7, HBD 4, PSA 95.31, QED 0.47
Compound (SMILES): CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1F
InChIKey: AWWUYDZLEDJEGP-FQEVSTJZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin pre-incubated for 10 mins before NADPH addition and measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.43, ALogP 3.44, HBA 5, HBD 1, PSA 73.22, QED 0.62
Compound (SMILES): CC(C)Nc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccccc2)c1
InChIKey: CENRJWPGBVYYOI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) by NADPH depletion assay
Measurement: IC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 372.39, ALogP 5.73, HBA 4, HBD 2, PSA 49.84, QED 0.6
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2c1COC2
InChIKey: WIZBIQCUWVRTIO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 498.59, ALogP 3.96, HBA 8, HBD 2, PSA 126.39, QED 0.5
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: IFOROZGJMCZSKI-UIZXRRGFSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2645.1
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(S(C)(=O)=O)CC4)nc3n2)cc1Cl
InChIKey: VIVXOSVUPRMYMR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 451.94, ALogP 2.15, HBA 8, HBD 0, PSA 89.27, QED 0.59
Compound (SMILES): COc1ccc(-c2c(Nc3ccncc3)[nH]c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: NFMZNKINJZFPMM-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 489.58, ALogP 6.46, HBA 6, HBD 2, PSA 84.31, QED 0.29
Compound (SMILES): COc1ccc(-c2nc(NC(=O)C3CCN(Cc4cc(F)cc(F)c4)CC3)sc2-c2ccc(OC)cc2)cc1
InChIKey: ZYKDPKHIJHFMSS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.64, ALogP 6.62, HBA 6, HBD 1, PSA 63.69, QED 0.27
Compound (SMILES): CN(Cc1ccccc1)n1sc2ccccc2c1=O
InChIKey: QDSSTVQXSUUFND-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of recombinant rat MGL expressed in human HeLa cells using 2-oleoylglycerol as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by LC-MS analysis
Measurement: IC50 = 189.4 nM (pChEMBL 6.71999979019165)
Descriptors: MW 270.36, ALogP 2.83, HBA 4, HBD 0, PSA 25.24, QED 0.73
Compound (SMILES): O=c1c(-c2ccc(O)cc2)c(Nc2cc[nH]n2)[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn12
InChIKey: JQISKVNEPAUUQB-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 460.5, ALogP 5.2, HBA 6, HBD 4, PSA 111.1, QED 0.28
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4cc(C(=O)O)ccc4n3CCOC)ccc21
InChIKey: XEQKPBUOQQCDKC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Antagonist activity at mouse EP4R assessed as inhibition of agonist-induced cAMP production by fluorescent cAMP tracer cAMP-d2 based FRET assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 413.48, ALogP 5.18, HBA 5, HBD 1, PSA 69.28, QED 0.42
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)C(C(=O)N/N=C/c1ccc(F)cc1)N1C(=O)c2ccccc2S1(=O)=O
InChIKey: FWBQOZBRJWWAJN-OCHFTUDZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in oxidized TMPD using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 525.49, ALogP 1.78, HBA 7, HBD 2, PSA 137.37, QED 0.28
Compound (SMILES): O=C(c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)cc1)c1cccn2ccnc12
InChIKey: BMCCDOGQEIQYKA-AREMUKBSSA-N
Target: Toxin A (SINGLE PROTEIN), Clostridioides difficile
UniProt: P16154
Assay: Inhibition of Clostridium difficile toxin A transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdA addition by luminescence based assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 535.99, ALogP 4.82, HBA 6, HBD 1, PSA 96.67, QED 0.31
Compound (SMILES): Cc1c(N2CCN(C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3
InChIKey: KLPAPRYWQRQOED-UHFFFAOYSA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of recombinant MTHFD1 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 594.61, ALogP 3.32, HBA 8, HBD 1, PSA 112.4, QED 0.45
Compound (SMILES): NC(=O)c1nc(C2CC2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: YIKCKVVILDHYSG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha MAPK (unknown origin) by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.35, ALogP 1.8, HBA 4, HBD 3, PSA 113.76, QED 0.78
Compound (SMILES): COC(=O)C[S@+]([O-])c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1
InChIKey: NXNPWHYVQHPGKH-FTDQSSOUSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 497.4, ALogP 3.54, HBA 6, HBD 2, PSA 103.62, QED 0.38
Compound (SMILES): CCCCCCC(C)(C)c1cc(OCCO)c2c(c1)OC(C)(C)c1cn(CC)nc1-2
InChIKey: UBTCOVALQKCDAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 210.6 nM (pChEMBL 6.679999828338623)
Descriptors: MW 414.59, ALogP 5.82, HBA 5, HBD 1, PSA 56.51, QED 0.5
Compound (SMILES): COc1ccc(N2CCC3(CCN(CCCSc4nnc(-c5ccccc5)n4C)CC3)CC2)c(OC)c1
InChIKey: JYIFYWJACLGHFJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from recombinant human D2 long receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 65229 nM (pChEMBL 4.190000057220459)
Descriptors: MW 521.73, ALogP 5.36, HBA 8, HBD 0, PSA 55.65, QED 0.28
Compound (SMILES): Cc1noc2ccc(Nc3n[nH]c4cc(F)cnc34)cc12
InChIKey: SEWTUAMNGASPPB-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 283.27, ALogP 3.29, HBA 5, HBD 2, PSA 79.63, QED 0.59
Compound (SMILES): O=C(c1ccc(-c2cc(F)cc(F)c2)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIKey: DTTGIXZTOMYQLV-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human UT2 receptor expressed in HEK293-aeq cells assessed as inhibition of U2-induced intracellular calcium mobilization preincubated for 15 mins followed by U2 addition by luminescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 515.99, ALogP 4.97, HBA 5, HBD 1, PSA 57.95, QED 0.5
Compound (SMILES): CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: ZBKWBZVQFPCVHI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from full length human MOR expressed in chem5 cells incubated for 60 mins by liquid scintillation counter
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 621.7, ALogP 5.68, HBA 5, HBD 3, PSA 93.78, QED 0.27
Compound (SMILES): O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)c(Cl)c1
InChIKey: RSDQYWPOMZZGPK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by microplate reader analysis
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 421.33, ALogP 6.26, HBA 1, HBD 1, PSA 36.1, QED 0.41
Compound (SMILES): Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC6CC6)CC5)ccn4)[nH]c3c2)n1
InChIKey: PEGMEQCMRMUMBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 1 mM of ATP by TR-FRET assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 472.55, ALogP 3.5, HBA 8, HBD 2, PSA 116.07, QED 0.42
Compound (SMILES): Cc1ncccc1-c1ccc(C(N)=O)cc1
InChIKey: KMBWHNHMOGVHOG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 212.25, ALogP 2.16, HBA 2, HBD 1, PSA 55.98, QED 0.83
Compound (SMILES): CC(=O)/C(=N\Nc1ccc(Cl)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YQYPJWHEQVOQDW-RCCKNPSSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 394.84, ALogP 1.98, HBA 6, HBD 3, PSA 130.72, QED 0.39
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4ccccc4)s3)nc(C)n2)CC1.Cl
InChIKey: VFBIUGMGMXXVRZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type recombinant GST-tagged FLT3 (Y567 to S993 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using Her2 peptide as substrate measured after 4 hrs in presence of ATP by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 380.52, ALogP 3.79, HBA 7, HBD 1, PSA 57.18, QED 0.73
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4ccc(Cl)c(NCC5(F)CCNCC5)c4n3)nnc21
InChIKey: PQKSGKOVSKUOPB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of His tagged human recombinant PIM2 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 482.95, ALogP 3.33, HBA 9, HBD 2, PSA 92.5, QED 0.46
Compound (SMILES): CCOc1cc(C(=O)N(CC(=O)O)CC(=O)O)cc(-c2ccc(C(=O)NCNC(=O)[C@H](CCc3ccc(F)cc3F)[C@@H](CC)N(O)C=O)o2)c1
InChIKey: GKBOXHJWFVZMHR-AOYPEHQESA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 702.66, ALogP 2.91, HBA 9, HBD 5, PSA 216.02, QED 0.05
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC1=O
InChIKey: DEXSITGZLIXSTK-DGYQUFSYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 94.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1006.17
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: PVJQAZLKFFFUBU-GSEXTUOBSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 456.61, ALogP 4.71, HBA 3, HBD 1, PSA 46.53, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(Sc1cccc(F)c1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: OTIUXZZVMBQXEK-DFANHVJVSA-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 474.47, ALogP 0.52, HBA 11, HBD 3, PSA 168.47, QED 0.46
Compound (SMILES): NS(=O)(=O)NCCOc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: WGSXVCLSVMYHFM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in interferon-gamma-induced human SKOV3 cells assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 24 hrs by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 439.22, ALogP 0.39, HBA 8, HBD 4, PSA 164.96, QED 0.16
Compound (SMILES): CCN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: JFKXPYCYZANQTG-JGKVKWKGSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA
Measurement: EC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 262.33, ALogP -1.15, HBA 7, HBD 3, PSA 85.52, QED 0.58
Compound (SMILES): CC(C)(C)NC(=O)N1CCC(n2nc(C(=O)Nc3ccc(NC(=O)c4cnn5ccccc45)cc3)c3ccccc32)CC1
InChIKey: QCSSRHWUDKXXMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of His-tagged/GST-tagged LCK (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 578.68, ALogP 5.33, HBA 7, HBD 3, PSA 125.66, QED 0.26
Compound (SMILES): Nc1nonc1/C(=N/O)NC1CCCc2ccccc21
InChIKey: REYXPMSLAPYHAV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzyme Assay: HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminolevulinic acid for 48 hours at 16 degrees Celsius. IDO1 protein was purified using Ni2+-affinity resin and size exclusion chromatography. Purified protein was then diluted in assay buffer (50 mM Tris pH 7.0, 1% glycerol, 20 μM methylene blue, 0.05% Tween-20, 20 mM sodium ascorbate, 100 units/mL catalase to obtain a final IDO1 concentration of 40 nM. IDO1 solution (30 μM) or buffer alone (30 μM) were dispensed to wells of the assay plate using a BioRAPTR liquid dispenser (Beckman Coulter). Assay plates containing compound and IDO1 enzyme were incubated at room temperature for 30 minutes. Afterwards, 10 μL of 400 μM tryptophan in assay buffer were added to each well of the assay plate using a BioRAPTR liquid dispenser. Plates were incubated at room temperature for 60 minutes and reactions were quenched by addition of 10 μL of 0.5 M methyl isonipecotate in dimethyl sulfoxide. Plates were sealed and incubated at 37° C. for 4 hours or 50° C. for 2 h. The plates are allowed to cool and then centrifuged for 1 minute at 1000×g. The resulting fluoresence was measured in an Envision plate reader (Perkin Elmer) with a 400/25 nm excitation filter and an 510/20 nm emission filter.
Measurement: IC50 = 37890 nM (pChEMBL 4.420000076293945)
Descriptors: MW 273.3, ALogP 1.45, HBA 6, HBD 3, PSA 109.56, QED 0.33
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: AZCMXIRLGHHFQM-QMOZSOIISA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 795.17, ALogP 4.56, HBA 7, HBD 7, PSA 221.81, QED 0.07
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2ccc3ccn(S(=O)(=O)c4ccccc4)c3c2)[nH]1
InChIKey: IELIPILAHREMSR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 3631 nM (pChEMBL 5.440000057220459)
Descriptors: MW 408.48, ALogP 3.93, HBA 5, HBD 2, PSA 96.85, QED 0.52
Compound (SMILES): CCCCCCCCCCCCC/C(O)=C1/C(=O)[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)C1=O
InChIKey: WYKKFMPLRHZNAQ-HFYVVNBOSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human KLK7 assessed as reduction in enzyme activity
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 499.69, ALogP 7.46, HBA 5, HBD 1, PSA 83.91, QED 0.12
Compound (SMILES): CN(CCCOc1ccccc1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: KVKCYJQCCLIGJK-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: High Throughput Screening (HTS) by Fluorescence Polarization (pH = 7.2): The enzyme in GCase enzyme activity buffer (25 μL/well) was added to a 384-well black plate. The fluorescent probe 3 (25 nL/well, 50 nM final concentration) was transferred to a 384-well black plate using a Labcyte Echo 550 Liquid Handler system. Compounds in DMSO stock solution (50 nL) were transferred to the plate. The plate was shaken at room temperature in dark for 20 min. The final concentration was 19.5 nM to 10 μM, 10 concentrations, 2 times dilution. The fluorescence polarization was measured in a Molecular Devices Analyst GT with Ex=535 nm and Em=580 nm, G Factor=1.05. To the recombinant wild type enzyme (22 μM, 95 μL, 1 equiv) in 0.1 M phosphate buffer (pH 7.2) was added 2,5-dioxopyrrolidin-1-yl 3-(2-(2-(4-(4-(2,4-dimethylpyrrolo [1,2-a]pyrimidine-8-carboxamido)phenyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethoxy)propanoate (4) in DMSO (0.89 mM, 5 μL, 2 equiv) in one portion, and was vortexed for 5 sec immediately. At indicated time points, the reaction solution (2 μL) was sampled and diluted (1:3125 dilution) into the assay buffer (50 mM citric acid, 176 mM K2HPO4, and 0.01% Tween-20 at pH 5.9). After 2 h the reaction solution was dialyzed three times with 0.1 M phosphate buffer (pH 7.2). The enzyme was adjusted to the same concentration and sampled for activity. The dilution solutions were assayed with three substrates, resorufin substrate, 4-MU substrate, and natural substrate using the methods described in the examples above without adding compounds.
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.46, ALogP 4.6, HBA 5, HBD 0, PSA 51.14, QED 0.45
Compound (SMILES): O=C(CCNCc1cc(Cl)c2cccnc2c1O)Nc1ccccc1
InChIKey: QNRGVIJIAIVIHJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every min for 20 mins by colorimetric assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 355.82, ALogP 3.71, HBA 4, HBD 3, PSA 74.25, QED 0.59