lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Cn1cc(NC(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)c2ccccc2c1=O
InChIKey: XTZKVDZDWIFYNT-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 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 453.59, ALogP 3, HBA 5, HBD 2, PSA 100.67, QED 0.73
Compound (SMILES): O=C1Nc2[nH]nc(C3CCN(c4ccc(-c5ccccc5)nn4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O
InChIKey: IMYXKSKTQWBLIW-IEBWSBKVSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 458.44, ALogP 3.21, HBA 6, HBD 3, PSA 107.03, QED 0.56
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)cccc12
InChIKey: YVQUDYPOFAJXRX-QHCPKHFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.62, ALogP 4.49, HBA 5, HBD 3, PSA 117.51, QED 0.32
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C(C)NC(=O)c2cc(-c3ccccc3)nn2C)cc1
InChIKey: ALORMMGXOAQIFS-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 426.5, ALogP 2.4, HBA 6, HBD 2, PSA 110.16, QED 0.63
Compound (SMILES): NC(=O)c1cc(-c2cn(CCC(F)F)c3cc(CO)ccc23)ccc1O
InChIKey: QOZHJSOZPJZYAW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 360.36, ALogP 3.26, HBA 4, HBD 3, PSA 88.48, QED 0.63
Compound (SMILES): c1ccc(COc2cc(OCc3ccccc3)c3c(-c4ccccc4)coc3c2)cc1
InChIKey: JDNZULXLMHWPAY-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal 6-His tagged full length Pin1 (unknown origin) expressed in Escherichia coli using Suc-AEPF-pNA as substrate preincubated for 10 mins followed by substrate addition and measured for 180 secs by spectrophotometry
Measurement: IC50 = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 406.48, ALogP 7.26, HBA 3, HBD 0, PSA 31.6, QED 0.29
Compound (SMILES): COc1cc(O)ccc1-c1nnc(-c2ccc(-c3nnc(-c4cc(O)ccc4O)s3)cc2)o1
InChIKey: IYRMDXYWLSNSFW-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase pre-incubated for 30 mins before p-nitrophenyl-beta-D-glucuronide substrate addition by spectrophotometry
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 460.47, ALogP 4.71, HBA 10, HBD 3, PSA 134.62, QED 0.32
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(C(=O)OC)nc4)ccc3s1)CCNC2
InChIKey: AAORHZFGEVHJIL-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 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 551.69, ALogP 4.08, HBA 10, HBD 3, PSA 114.47, QED 0.2
Compound (SMILES): Cc1c(N2CCN(c3ccccn3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: CTYXPFLAOJFAIC-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 532.6, ALogP 3.07, HBA 8, HBD 1, PSA 89.39, QED 0.39
Compound (SMILES): Cc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1
InChIKey: XUIJDBFKFCYKGP-LAFJCARMSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 605.83, ALogP 2.87, HBA 8, HBD 4, PSA 160.35, QED 0.24
Compound (SMILES): Cn1cc(-c2cc(Cl)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1
InChIKey: XTAMVYHLXKZXTB-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 1 hr followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 368.87, ALogP 2.49, HBA 7, HBD 1, PSA 90.87, QED 0.76
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)nc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WKCIQFFBNBOZDC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 502.94, ALogP 0.71, HBA 9, HBD 1, PSA 138.56, QED 0.41
Compound (SMILES): COc1cc(S(N)(=O)=O)ccc1-c1noc(-c2cccnc2)n1
InChIKey: KENACBLQFXSZGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 1024.1 nM (pChEMBL 5.989999771118164)
Descriptors: MW 332.34, ALogP 1.45, HBA 7, HBD 1, PSA 121.2, QED 0.77
Compound (SMILES): CC1CC(=O)c2s/c(=N\C3CCCCC3)oc2C1
InChIKey: ZWPHOWZJXOEPEO-PFONDFGASA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse bone marrow derived macrophages incubated for 1 hr followed by addition of ATP and measured after 1 hr by immunoblotting analysis
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 265.38, ALogP 3.34, HBA 4, HBD 0, PSA 42.57, QED 0.78
Compound (SMILES): Cc1nnc2sc(C(=O)c3ccncc3)c(N)c2c1C
InChIKey: XHXPFWFGRFPZFW-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 284.34, ALogP 2.52, HBA 6, HBD 1, PSA 81.76, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC1CC2CCC1C2)C(=O)[C@@]1(C)CO1
InChIKey: SDQYBOWUGLSVJI-ULZPBXQNSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 671.84, ALogP 3.9, HBA 7, HBD 4, PSA 191.68, QED 0.09
Compound (SMILES): Cl.O=C(O)C1CCCN(CCO/N=C/c2ccccc2-c2ccc(F)cc2Cl)C1
InChIKey: IGUIGEACDONWFB-KEJAMGHHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT-1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by scintillation counting analysis
Measurement: IC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 404.87, ALogP 4.29, HBA 4, HBD 1, PSA 62.13, QED 0.42
Compound (SMILES): CC(C)Oc1cc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc(OC(C)C)c1O
InChIKey: JSFICCJLXBGZEB-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection based fluorescence coupled assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 434.56, ALogP 6.75, HBA 5, HBD 2, PSA 67.37, QED 0.34
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cncc(F)c4)ccc3s1)CCNC2
InChIKey: KUZFCJOBCRIYGQ-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 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 511.65, ALogP 4.44, HBA 8, HBD 3, PSA 88.17, QED 0.29
Compound (SMILES): Cc1ccc(Sc2nn([C@H]3C[C@H](O)[C@@H](COS(N)(=O)=O)O3)c3ncnc(N)c23)cc1C
InChIKey: PKSCGOBKOIFTGB-BFHYXJOUSA-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 466.55, ALogP 1.05, HBA 11, HBD 3, PSA 168.47, QED 0.48
Compound (SMILES): CCC[C@@H](NC(=O)c1ccc(-c2ccccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIKey: SHVOLFBKUFZKOC-AREMUKBSSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ-R expressed in HEK293 cells assessed as inhibition of forskolin- stimulated cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 489.58, ALogP 6.87, HBA 3, HBD 3, PSA 95.08, QED 0.22
Compound (SMILES): Cc1c(N2CCN(Cc3nnc(C(F)(F)F)o3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: GQHRYQMORJVCQP-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 655.58, ALogP 3.95, HBA 10, HBD 1, PSA 115.42, QED 0.28
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N[C@@H]4CCNC4)cc3)sc2n1
InChIKey: VOPQPJMIZQEASZ-MRXNPFEDSA-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 395.53, ALogP 2.93, HBA 6, HBD 4, PSA 92.07, QED 0.52
Compound (SMILES): COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccccc23)cc1
InChIKey: PFYGFJRIPJZNRF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 364.45, ALogP 3.21, HBA 6, HBD 2, PSA 70.51, QED 0.72
Compound (SMILES): OC(COc1ccccc1C(F)(F)F)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: KPVJFNCPIHKFDP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor (unknown origin)
Measurement: IC50 = 81.78 nM (pChEMBL 7.090000152587891)
Descriptors: MW 529, ALogP 6.19, HBA 4, HBD 1, PSA 45.59, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccon3)cc2)C1c1ccccc1OCCO
InChIKey: IUCLLEZQKXRIJZ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6BU-1 cells measured up to 3 mins by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 462.5, ALogP 4.23, HBA 7, HBD 2, PSA 113.1, QED 0.54
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3C)c2cc1[C@H]1CC[C@H](C(=O)N(C)CCO)CC1
InChIKey: UIOQLJDUBAHXNI-HMXCVIKNSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 558.65, ALogP 6.17, HBA 6, HBD 2, PSA 87.58, QED 0.34
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccncc4Cl)ccc3s1)CCNC2
InChIKey: UNJFEYSGRKCNOE-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.1, ALogP 4.95, HBA 8, HBD 3, PSA 88.17, QED 0.27
Compound (SMILES): Cc1c(C(=O)N2CCC(N3CCC(F)(F)C3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: VXEIRVSAUPLZCN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 417.42, ALogP 1.07, HBA 7, HBD 1, PSA 91.53, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1
InChIKey: ITHCSJIXISFNRZ-GCRSFRQPSA-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: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 742.19, ALogP 4.27, HBA 7, HBD 7, PSA 216.02, QED 0.08
Compound (SMILES): Cc1ccc(F)cc1COc1ccccc1C(=O)Nc1cccnc1
InChIKey: LZZHTMJRNQQFCF-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 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 336.37, ALogP 4.36, HBA 3, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): COc1cccc(Nc2c([N+](=O)[O-])cnc3cc(OCCCN(C)Cc4ccccc4)c(OC)cc23)c1
InChIKey: NISOOKIWGVFDPP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 502.57, ALogP 5.8, HBA 8, HBD 1, PSA 98.99, QED 0.15
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1cc(F)cc(-c2ccco2)c1
InChIKey: RWQOQMGTLWPYQB-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 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 378.36, ALogP 2.85, HBA 4, HBD 2, PSA 88.41, QED 0.67
Compound (SMILES): CC(C)CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIKey: ZLYYDBMCIDDQAZ-JQWIXIFHSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant arginase 1 expressed in Escherichia coli BL21 (DE3) assessed as reduction in urea production using L-arginine as substrate in presence of MnSO4 incubated for 60 mins by o-phthaldialdehyde/N-(1-naphthyl)ethylene-diamine dihydrochloride reagent based colorimetric assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 272.15
Compound (SMILES): COc1ccc(-c2ccnc(N3CCN(C(=O)Nc4ccc(OS(N)(=O)=O)cc4)CC3)n2)cc1
InChIKey: QXAMJLDUVJHKOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 484.54, ALogP 2.09, HBA 8, HBD 2, PSA 139.98, QED 0.54
Compound (SMILES): COc1ccc2c(c1)CCN(CCCCc1ccccc1)CC2
InChIKey: GQIMMLJXHGNXCX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 309.45, ALogP 4.12, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N1CCc2c(sc3ncnc(Nc4ccc(Br)cc4)c23)C1
InChIKey: NWNPEIVJWWLMCR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 461.39, ALogP 5.49, HBA 6, HBD 1, PSA 67.35, QED 0.55
Compound (SMILES): Cc1cc(OCc2ncc(-c3ccccc3)o2)ccc1OCC(=O)O
InChIKey: CADBJSZTACAEKU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.35, ALogP 3.69, HBA 5, HBD 1, PSA 81.79, QED 0.71
Compound (SMILES): COc1cc(NC(=O)c2ccc(Cl)c(C#Cc3cc(-c4cnn(C)c4)cnc3N)c2)cc(OC)c1
InChIKey: YNRTWOSWTFNLSL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant CSF1R (unknown origin) using poly (Glu, Tyr)4:1 as substrate measured after 1 hr by ELISA
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 487.95, ALogP 4.39, HBA 7, HBD 2, PSA 104.29, QED 0.4
Compound (SMILES): COCCOc1cc(OC)cc(-c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
InChIKey: FRDOZQCDHFDZKR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium hominis
UniProt: A0A0S4TER9
Assay: Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 420.47, ALogP 3.13, HBA 6, HBD 3, PSA 115.25, QED 0.38
Compound (SMILES): Cc1noc(C)c1CCc1nnc2scc(-c3ccc(Cl)cc3)n12
InChIKey: ONFGXRFDATYYFK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor assessed as inhibition of acetylcholine-induced calcium response
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.85, ALogP 4.5, HBA 6, HBD 0, PSA 56.22, QED 0.54
Compound (SMILES): Cc1cccc(Nc2ncnc3sc4c(c23)CCN(S(=O)(=O)c2cccs2)C4)c1
InChIKey: QWQQPYLTGDGHTA-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 442.59, ALogP 4.55, HBA 7, HBD 1, PSA 75.19, QED 0.5
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cn5cc(C(F)(F)F)cn5)cc4)c12)COC3
InChIKey: LYAULEQSFYPCQD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.39, ALogP 2.89, HBA 8, HBD 2, PSA 112.88, QED 0.5
Compound (SMILES): Cc1cnccc1/C=C1\SC(=O)NC1=O
InChIKey: OFDDFADJJHBCAI-YWEYNIOJSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 220.25, ALogP 1.71, HBA 4, HBD 1, PSA 59.06, QED 0.73
Compound (SMILES): CNc1cc(N2CCCCC2)nc(N)n1
InChIKey: WOSMHMANFDUDQJ-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 207.28, ALogP 1.09, HBA 5, HBD 2, PSA 67.07, QED 0.76
Compound (SMILES): Cc1cc(O[C@@H]2CO[C@H](C)C2)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: VDVJFMDTCKVAIW-YPMHNXCESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 333.41, ALogP 2.96, HBA 6, HBD 1, PSA 73.34, QED 0.93
Compound (SMILES): CN1[C@@H]2CCC[C@H]1C[C@@H](Nc1nc3cc[nH]c3c(=O)n1C)C2
InChIKey: CWPFWNXQOCOJHE-ZSBIGDGJSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of biotinylated peptide binding to human GST-tagged PCAF bromodomain expressed in Escherichia coli Rosetta (DE3) measured after 15 hrs by HTRF assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 301.39, ALogP 1.69, HBA 5, HBD 2, PSA 65.95, QED 0.89
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=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]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: ITGNWGGHINGSKX-DGYQUFSYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 3081 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1006.17
Compound (SMILES): CC(=O)NCCNCc1ccc(OCc2ccc(COc3ccc(CNCCNC(C)=O)c(OCc4cncc(C#N)c4)c3)cc2)cc1OCc1cncc(C#N)c1
InChIKey: GVPIMQJFIMIKGY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human Fc-tagged PD1 N-terminal domain (Leu25 to Gln167 residues) expressed in HEK293 cells/human His-tagged PDL1 (Phe19 to Arg238 residues) expressed in HEK293 cells protein-protein interaction after 1 hr by APC-labeled anti-His antibody/Eu-labeled anti-human IgG based HTRF assay
Measurement: IC50 = 8244 nM (pChEMBL 5.079999923706055)
Descriptors: MW 782.9, ALogP 4.99, HBA 12, HBD 4, PSA 192.54, QED 0.07
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(C(C)CC(=O)NCC(F)(F)F)c(C)cc2n1
InChIKey: AREIOEFRGRKCEM-YSSOQSIOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 512.5, ALogP 6.61, HBA 4, HBD 2, PSA 66.91, QED 0.35
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccccc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: VCYHSLAYQYYGHC-QKDODKLFSA-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 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 493.57, ALogP 6.21, HBA 3, HBD 2, PSA 64.92, QED 0.35
Compound (SMILES): CN(C(=O)c1ccc2c(c1)CCN2c1nccc(C2CC2)n1)[C@@H]1CCN(C#N)C1
InChIKey: LILFYGVHFJUJNI-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 388.48, ALogP 2.68, HBA 6, HBD 0, PSA 76.36, QED 0.75
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)CN5CCCC5)cc4)c12)CCC3
InChIKey: MRQWIIXLXUBTGG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 376.46, ALogP 2.53, HBA 6, HBD 2, PSA 89.07, QED 0.73
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(-c3cnn(C)c3)cnc12
InChIKey: SFILVHFYISPBOI-IEBWSBKVSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full-length recombinant human GST-tagged MARK3 expressed in baculovirus expression system using biotinylated-Cdc25C peptide substrate measured after 2 hrs by HTRF assay
Measurement: IC50 < 0.25 nM (pChEMBL 9.60200023651123)
Descriptors: MW 471.54, ALogP 3.41, HBA 8, HBD 2, PSA 103.13, QED 0.47
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1F)c1ncccc1C(F)(F)F
InChIKey: JKRLFQIQUWQHNR-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 331.29, ALogP 3.68, HBA 3, HBD 0, PSA 47.03, QED 0.81
Compound (SMILES): Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)n2nc(SCc3ccc(F)c(Cl)c3)nc2n1
InChIKey: OQWVHQGVAURREJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 25750 nM (pChEMBL 4.590000152587891)
Descriptors: MW 498.03, ALogP 5.01, HBA 8, HBD 1, PSA 61.59, QED 0.38
Compound (SMILES): O=C1NCCc2cc(-c3ccccc3)ccc21
InChIKey: JIFHLFJWIUUCJC-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 223.28, ALogP 2.64, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): Cc1c(C(=O)N2C3CCC2CN(c2nccs2)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: PDAOBEUMMSKXNF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 436.5, ALogP 1.47, HBA 9, HBD 1, PSA 104.42, QED 0.52
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CCCCCCCCCCCNC(=O)[C@H](C)NC(=O)C[C@@H]1O
InChIKey: ATUHRQFULMOQPR-UFYCRDLUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 425.61, ALogP 2.8, HBA 4, HBD 4, PSA 107.53, QED 0.55
Compound (SMILES): O=C(CCCCCOc1ccccc1N1C(=O)CSC1c1cccc(Br)c1)NO
InChIKey: XRAVVAITOQNASO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 479.4, ALogP 4.67, HBA 5, HBD 2, PSA 78.87, QED 0.31
Compound (SMILES): O=c1c2ccccc2nnn1Cc1ccc[n+](Cc2cccc(Br)c2)c1
InChIKey: OLLRLRVOEOJGFY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 408.28, ALogP 2.94, HBA 4, HBD 0, PSA 51.66, QED 0.49
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccc(F)cc2F)nc2ccc(C(=O)NCCO)cc21
InChIKey: FWNZBDFUIFLMRY-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 451.47, ALogP 3.34, HBA 5, HBD 3, PSA 87.38, QED 0.4
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(S(=O)(=O)NC(=O)CC)c2)o1
InChIKey: SMFQJVPPUBEEAC-GOSISDBHSA-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 536.61, ALogP 2.01, HBA 8, HBD 4, PSA 175.12, QED 0.09
Compound (SMILES): Cl.O=S(=O)(/C=C/c1ncccc1F)c1ccccc1OCCCN1CCOCC1
InChIKey: AAEODNSQYWHSBD-OHGISNTKSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 406.48, ALogP 2.77, HBA 6, HBD 0, PSA 68.73, QED 0.63
Compound (SMILES): Cc1cc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(NS(=O)(=O)c5ccc(F)c(F)c5)CC4)ncnc32)no1
InChIKey: XWSWFXNSHYIEPC-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 586.02, ALogP 4.66, HBA 9, HBD 1, PSA 119.04, QED 0.31
Compound (SMILES): COc1cc(N2CCC(C(Cn3nc(C(F)(F)F)c(Cl)c3C)NC(=O)CF)CC2)c(Cl)cc1Cl
InChIKey: BNJPIMNSSNKIHY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of human [125I]-MIP-1alpha from CCR1 in human THP-1 cells incubated for 30 mins by radioligand binding assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 545.79, ALogP 5.55, HBA 5, HBD 1, PSA 59.39, QED 0.46
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(F)cc12
InChIKey: OSQZSGVXQCMNOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki = 2344 nM (pChEMBL 5.630000114440918)
Descriptors: MW 229.26, ALogP 3.19, HBA 2, HBD 1, PSA 33.61, QED 0.72
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1COC1
InChIKey: SFPDMMAWLIELGM-UNXLUWIOSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 291.22, ALogP 0.69, HBA 7, HBD 2, PSA 136.93, QED 0.27
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nc(-c4ccccc4C(F)(F)F)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: DTLIYZZJKGBEMZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 554.56, ALogP 3.62, HBA 9, HBD 1, PSA 104.42, QED 0.36
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4cnc(C(F)(F)F)cn4)CC3)n[nH]c2N1
InChIKey: JINRAVWEUVLZOV-UHFFFAOYSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 450.34, ALogP 2.69, HBA 6, HBD 3, PSA 107.03, QED 0.61
Compound (SMILES): CCCCN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
InChIKey: RDAAVBTZQBBNCA-UAPYVXQJSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 466.65, ALogP 3.02, HBA 6, HBD 2, PSA 104.54, QED 0.51
Compound (SMILES): CCNC(=O)c1cccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)c1
InChIKey: XYEAMBBKHBNBBN-PMERELPUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 666.72, ALogP 4.3, HBA 8, HBD 2, PSA 105.6, QED 0.24
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cncc(N)c4)ccc3s1)CCNC2
InChIKey: MLIUZBZZJLSGBJ-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 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 508.67, ALogP 3.88, HBA 9, HBD 4, PSA 114.19, QED 0.25
Compound (SMILES): COc1ccc(-c2c(Nc3ccn(COC(=O)[C@@H](N)C(C)C)n3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: PZSLWSPWNLLWKI-LJAQVGFWSA-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 603.68, ALogP 5.46, HBA 10, HBD 3, PSA 141.56, QED 0.18
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C(C)C(=O)OC(C)(C)C)cc3)n(C)c2c1
InChIKey: HXZCHUQCEAZUTJ-TZHYSIJRSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 891.4 nM (pChEMBL 6.050000190734863)
Descriptors: MW 519.06, ALogP 5.14, HBA 6, HBD 1, PSA 94.47, QED 0.46
Compound (SMILES): N#Cc1ccc(NC(=O)CC2CCN(C#N)C2)nc1
InChIKey: FTAMBIWLRCPYIX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 255.28, ALogP 1.08, HBA 5, HBD 1, PSA 92.81, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(I)cc2)cc1)NO
InChIKey: JNKXTLUBOJJVDR-VGOFMYFVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 3255 nM (pChEMBL 5.489999771118164)
Descriptors: MW 594.41, ALogP 4.27, HBA 4, HBD 5, PSA 123.32, QED 0.09
Compound (SMILES): CN1CC(C#Cc2c(Cl)c3c(Cl)cc(C(N)=O)nc3n2[C@H]2CCCNC2)CC1=O
InChIKey: ZTSKLXVSNKQDEN-KIYNQFGBSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 434.33, ALogP 2.2, HBA 5, HBD 2, PSA 93.25, QED 0.71
Compound (SMILES): CCCCCCC(C)(C)c1cc(OCc2ccccc2)c2c(c1)OC(C)(C)c1cn(C)nc1-2
InChIKey: BUTYWZAJGFTVCJ-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 = 208.8 nM (pChEMBL 6.679999828338623)
Descriptors: MW 446.64, ALogP 7.54, HBA 4, HBD 0, PSA 36.28, QED 0.32
Compound (SMILES): CCN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.Cl.Cl
InChIKey: HUPNPVFHASDBGU-NTDCDQSISA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to ERRbeta (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 442.6, ALogP 5.27, HBA 4, HBD 2, PSA 46.94, QED 0.47
Compound (SMILES): C[C@H]1CN(c2n[nH]c3nc(N[C@H]4CC[C@H](NS(=O)(=O)CCC(F)(F)F)CC4)ncc23)CCO1
InChIKey: RQWCISVRFNZHMJ-IHRRRGAJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 491.54, ALogP 2.17, HBA 8, HBD 3, PSA 125.13, QED 0.54
Compound (SMILES): c1ccc2c(c1)Oc1nccnc1N1CCN=C21
InChIKey: DMOGPQDQHIFFPF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.25, ALogP 1.85, HBA 5, HBD 0, PSA 50.61, QED 0.7
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: WJNJBGAMUIRGIV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 419.29, ALogP 5.6, HBA 4, HBD 1, PSA 72.2, QED 0.47
Compound (SMILES): CC(C)(C)CNc1nccc(N2CCN(CCN)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NGRWXXFBOCRBTD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of 3 nM [3H]Nalpha-methylhistamine from human H3R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 292.43, ALogP 1.02, HBA 6, HBD 2, PSA 70.31, QED 0.84
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(-c3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIKey: NBUBHYJTHALYNG-NRFANRHFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant C-terminal His-fusion tagged and N-terminal Streptavidin2-tagged human HDAC8 (1 to 377 residues) expressed in insect cells using fluorogenic peptide p53 residues 379-382 (RHK(Ac)K(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 532.56, ALogP 4.4, HBA 9, HBD 4, PSA 150.71, QED 0.17
Compound (SMILES): Cn1c(CCc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)nc2ccccc21
InChIKey: BRWQXLUAUYTPST-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.45, ALogP 6.02, HBA 3, HBD 2, PSA 58.95, QED 0.4
Compound (SMILES): COCCn1cc(Nc2cc(NCc3cccc(NC(=O)CC#N)c3)ncn2)cn1
InChIKey: PGFCUURGDGQBFK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 1262 nM (pChEMBL 5.900000095367432)
Descriptors: MW 406.45, ALogP 2.53, HBA 9, HBD 3, PSA 129.78, QED 0.47
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(c1)C=CCN[C@@H]2CCOc1ccc([N+](=O)[O-])cc1
InChIKey: KZCOGBATRAHHLS-HXUWFJFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat synaptosome SERT assessed as reduction in [3H]5-HT uptake
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 397.43, ALogP 3.78, HBA 6, HBD 1, PSA 93.94, QED 0.59
Compound (SMILES): COc1ccc(-c2cccc(Nc3cc(=O)n(O)c(=O)n3C)c2)cc1OC
InChIKey: AZEDRBOAFJHFOM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 369.38, ALogP 2.21, HBA 8, HBD 2, PSA 94.72, QED 0.67
Compound (SMILES): Nc1ccc(-c2nc(N3C4CCC3COC4)c3c(n2)N2CCOC[C@@H]2C3)cn1
InChIKey: XGLUOINQAVYTEU-NRXISQOPSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 380.45, ALogP 1.25, HBA 8, HBD 1, PSA 89.63, QED 0.83
Compound (SMILES): O=C(NCc1ncccc1F)c1csc(C2CCN(CCc3nc4ccccc4[nH]3)C2)n1
InChIKey: BODYYJQTMUMJNT-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.54, ALogP 3.52, HBA 6, HBD 2, PSA 86.8, QED 0.45
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(Cc5cn(C)cn5)c(NC(C)(C)C)nc34)[nH]c21
InChIKey: NMBLJOILHIVHIT-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins followed by biotinylated BAD addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 445.53, ALogP 3.19, HBA 7, HBD 3, PSA 109.63, QED 0.45