lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NVDGFOWDLBIVFD-ASDGIDEWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 791.7, ALogP -0.95, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): COc1ccc(CN(CC(=O)N2CCC3(CC2)CNC3)c2ccc(C#N)cc2)cc1F
InChIKey: RHEGUOJDLZUPSO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human hERG by patch clamp method
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.5, ALogP 2.92, HBA 5, HBD 1, PSA 68.6, QED 0.78
Compound (SMILES): O=C(c1ccc(O)c(O)c1)c1cc2ccccc2o1
InChIKey: QVPVIPBBHLHJJU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 22910 nM (pChEMBL 4.639999866485596)
Descriptors: MW 254.24, ALogP 3.08, HBA 4, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): Cc1cc(NC2CCN(CCC#N)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIKey: QIZZDSRYRYUMOK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method
Measurement: IC50 = 72.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 537.76, ALogP 3.07, HBA 11, HBD 4, PSA 131.64, QED 0.24
Compound (SMILES): O=C(Nc1ccc(CCO)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
InChIKey: MBUJDZLQDONEPD-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 470.53, ALogP 3.71, HBA 7, HBD 3, PSA 112.5, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: AZZPSHJAAYDOGZ-XPBRTVITSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP (7 to 36 residues) from human GLP1R expressed in CHO cell membranes incubated for 30 mins measured after 10 hrs by scintillation proximity assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 3420.79
Compound (SMILES): COc1cccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)c1
InChIKey: NPAVEYNCXAFTEH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 465.98, ALogP 5.95, HBA 4, HBD 0, PSA 48, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(CCCc2ccccc2Cl)C(=O)[C@H]2CCCN2C1=O
InChIKey: UAUZNXIHZIDBBN-KCNPKYBPSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 982.59, ALogP 4, HBA 7, HBD 9, PSA 250.5, QED 0.04
Compound (SMILES): O=c1[nH]cnc2c1ncn2CC(COCCP(=O)([O-])[O-])COCP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: WPAJAXZZEYFCDG-UHFFFAOYSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as the substrate by spectrophotometric method
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 426.26, ALogP -0.92, HBA 8, HBD 5, PSA 197.09, QED 0.22
Compound (SMILES): CC(C)(NS(C)(=O)=O)[C@H](NC(=O)c1ccc(-c2cc3ccncc3o2)cc1)C(=O)NO
InChIKey: TZAKHUYMTFNMPZ-QGZVFWFLSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-(R-3-hydroxymyristoyl)GlcNAc as substrate after 60 mins by OPA reagent based fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 446.49, ALogP 1.43, HBA 7, HBD 4, PSA 150.63, QED 0.32
Compound (SMILES): Cc1ccc2nc(-c3ccccn3)c(NCc3ccccc3)n2c1
InChIKey: NRIWEOTWPRBBHN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 314.39, ALogP 4.32, HBA 4, HBD 1, PSA 42.22, QED 0.61
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: NTJVCYLHJRYAHT-JOCHJYFZSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 in human SH-SY5Y cells assessed as reduction in MDM4 interaction with p53 after 10 mins by quantitative sandwich immune-enzymatic assay
Measurement: IC50 = 136.4 nM (pChEMBL 6.869999885559082)
Descriptors: MW 389.45, ALogP 3.73, HBA 3, HBD 3, PSA 86.63, QED 0.55
Compound (SMILES): c1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1
InChIKey: YKSCVNZMDCSLTN-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor assessed as inhibition of 5-HT-induced calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 259.31, ALogP 0.74, HBA 6, HBD 1, PSA 62.64, QED 0.81
Compound (SMILES): COc1cccc(C2=NN(c3cccc(Cl)c3)C(c3cccc(Cl)c3Cl)C2)c1
InChIKey: CGLAOPGUDGZRHI-UHFFFAOYSA-N
Target: Basic phospholipase A2 VRV-PL-VIIIa (SINGLE PROTEIN), Daboia russelii
UniProt: P59071
Assay: Inhibition of Vipera russelii venom sPLA2 using DMPC as substrate preincubated for 2 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 30101 nM (pChEMBL 4.519999980926514)
Descriptors: MW 431.75, ALogP 7.01, HBA 3, HBD 0, PSA 24.83, QED 0.44
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)n(CC(C)(C)C)c(=O)n1Cc1ccccc1
InChIKey: KIYLYGBJJWJACA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 392.46, ALogP 2.91, HBA 7, HBD 0, PSA 70.53, QED 0.54
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2cc(N3CCOCC3)c3ccccc3[n+]2C)c(OC)c1.[I-]
InChIKey: NLUZEAOHAOEGKP-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.59, ALogP 4.53, HBA 4, HBD 0, PSA 28.82, QED 0.51
Compound (SMILES): O=C(c1cc(-c2ccc(O)cc2)n(-c2ccccc2)n1)N1CCN(Cc2ccccc2)CC1
InChIKey: SBMXMRIIEHNSGR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using 4-NPA as substrate after 30 mins by colorimetric analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 438.53, ALogP 4.2, HBA 5, HBD 1, PSA 61.6, QED 0.51
Compound (SMILES): O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIKey: PLFWTSTZSDJCFU-KGVSQERTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 404.44, ALogP 5.87, HBA 5, HBD 3, PSA 86.99, QED 0.36
Compound (SMILES): COc1cc(C2CCCc3nc(SCc4ccc(F)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIKey: DNCBQPCXCQDVRB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 26440 nM (pChEMBL 4.579999923706055)
Descriptors: MW 515, ALogP 7.71, HBA 4, HBD 0, PSA 27.05, QED 0.25
Compound (SMILES): C[C@@H](O)[C@H](NC1CCN(C)c2cc(C#Cc3ccccc3)ccc21)C(=O)NO
InChIKey: CJHCUHMDAMHBQE-ZKWNDHEOSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 379.46, ALogP 1.81, HBA 5, HBD 4, PSA 84.83, QED 0.37
Compound (SMILES): O=C1C=C(c2ccccc2)c2c(c(-c3ccccc3)cn2S(=O)(=O)c2ccccc2)C1=O
InChIKey: MKBGVLPZQOCUOQ-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Binding affinity to human full length recombinant His-tagged HuR expressed in Escherichia coli Rosetta DH5alpha assessed as inhibition of interaction with single-strand Bi-AU RNA probe by AlphaScreen assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 439.49, ALogP 4.59, HBA 5, HBD 0, PSA 73.21, QED 0.44
Compound (SMILES): CNS(=O)(=O)c1sc(N(CCN(C)C)C(=O)Cc2ccc(-c3ccccc3)cc2)nc1C
InChIKey: VAURUZXRHVVODA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human Carbonic anhydrase 1 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 472.64, ALogP 3.16, HBA 6, HBD 1, PSA 82.61, QED 0.52
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)CCCCC(=O)Nc2ccccc2)cc1
InChIKey: ITFRQYXGWBNQEJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX-beta using LPC 16:0 as substrate by Amplex Red PLD assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 354.41, ALogP 3.45, HBA 3, HBD 3, PSA 95.5, QED 0.6
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)N([C@H]2CCN(C(=O)C4CCCCC4)C2)C(=O)N(c2ccccc2Cl)C3)ccc1N1CCN(C)CC1
InChIKey: GYRWLUXZWNHBAJ-NDEPHWFRSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 643.24, ALogP 6.06, HBA 7, HBD 1, PSA 88.15, QED 0.35
Compound (SMILES): CSc1nc(N)nc2[nH]c(C)nc12
InChIKey: DGNGCHDQCOSKLS-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant His-tagged MTH1 expressed in Escherichia coli BL21 using dGTP as substrate after 15 mins by malachite green reagent-based assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 195.25, ALogP 0.97, HBA 5, HBD 2, PSA 80.48, QED 0.52
Compound (SMILES): Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: RUZXXRYUPQCFAF-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Binding affinity to recombinant human IL-15 by SPR assay
Measurement: Kd = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 489.39, ALogP 3.69, HBA 8, HBD 1, PSA 94.7, QED 0.42
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc(CN(C)C)c4)cc3)c12
InChIKey: WNAYWTJVYWUEIH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 15935 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.49, ALogP 4.64, HBA 4, HBD 3, PSA 85.94, QED 0.46
Compound (SMILES): O=C(CCCC(CCC(=O)Nc1ccccc1)Cc1ccccc1)NO
InChIKey: QANFVEVZXYUNSY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by ELISA-based assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 354.45, ALogP 3.94, HBA 3, HBD 3, PSA 78.43, QED 0.45
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)N(C)CCN(C)C)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DHRXCOGECYNVFA-ZOROSQJXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human HA-tagged SGLT1 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 615.84, ALogP 2.67, HBA 8, HBD 4, PSA 122.57, QED 0.27
Compound (SMILES): O=C(NC1CC(c2ccc(Cl)cc2)Oc2ccccc21)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: FAAJBDQTQFYAJA-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in matured protein levels at cell surface after 18 to 24 hrs by luminescence assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 483.9, ALogP 6.07, HBA 4, HBD 1, PSA 56.79, QED 0.49
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)c1cc(-c2ccccc2O)n[nH]1
InChIKey: OBZUVFSVVZRUHT-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of full length PHGDH (unknown origin) using 3-phosphoglycerate as substrate incubated for 60 mins in presence of PSAT1, PSPH by resazurin based diaphorase coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 485.57, ALogP 2.04, HBA 7, HBD 4, PSA 136.65, QED 0.34
Compound (SMILES): O=C1OC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)CN1c1ccccc1
InChIKey: HCOQTZKGRCXDKP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 1407 nM (pChEMBL 5.849999904632568)
Descriptors: MW 493.49, ALogP 5.64, HBA 5, HBD 1, PSA 74.35, QED 0.4
Compound (SMILES): COc1ccc2[nH]nc(-c3ccnc(N4CCOCC4)c3)c2c1
InChIKey: VHBADPUTWHZDSB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus using fluorescein-ERM as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 310.36, ALogP 2.47, HBA 5, HBD 1, PSA 63.27, QED 0.8
Compound (SMILES): CCCCCCCOCCCCCC[C@@H]1OC[C@@H](N)[C@@H]1O
InChIKey: ZSOFOEHFPNILGD-IKGGRYGDSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK1 (1 to 384 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 301.47, ALogP 3.01, HBA 4, HBD 2, PSA 64.71, QED 0.51
Compound (SMILES): O=C1COC(c2ccc(/N=C/c3cccc(Cl)c3)cc2)=NN1
InChIKey: HKLRSABPMIFYDL-GIJQJNRQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 313.74, ALogP 2.9, HBA 4, HBD 1, PSA 63.05, QED 0.89
Compound (SMILES): Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1nc(Cl)nc2ccccc12
InChIKey: MUCGSGOMAYJYJQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-term inal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISYAEVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a ½ log dose response curve from a top concentration of 100 μM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318). BACE1 is at a final concentration of 0.1 nM with a final concentration of peptide substrate of 150 nM in a reaction volume of 30 μL assay buffer [100 mM sodium acetate, pH 4.5 (brought to pH with acetic acid), and 0.001% Tween-20]. Plates are covered and incubated for 3 hours at 37° C. The reaction is stopped with the addition of 30 μL of 1.5 μM Streptavidin (Pierce, #21125). After a 10 minute incubation at room temperature, plates are read on a PerkinElmer EnVision for fluorescence polarization (Ex485 nm/Em530 nm).
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 450.93, ALogP 3.66, HBA 9, HBD 2, PSA 107.01, QED 0.41
Compound (SMILES): CCOC(=O)C1=C(CN2CCN(C)CC2C(=O)O)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: RNDGTYOMNXKVGG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.45, ALogP 2.65, HBA 9, HBD 2, PSA 107.36, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)OCC1CN(Cc3ccccc3)C1)C2
InChIKey: UTMMCKANACRRAZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 2.73, HBA 6, HBD 0, PSA 65.07, QED 0.53
Compound (SMILES): COc1cc(Cn2nc(C(=O)O)cc2C)n2nc(-c3ccccc3)cc2c1
InChIKey: FIGPQBZZCOIMKC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 362.39, ALogP 3.26, HBA 6, HBD 1, PSA 81.65, QED 0.59
Compound (SMILES): NC(=O)c1cc(-c2ccnc(Cl)c2)c[nH]1
InChIKey: GLMONEKFMMSNBB-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His-tagged human CDK8/Cyclin C expressed in baculovirus expression system using Ulight-GS peptide as substrate after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 221.65, ALogP 1.83, HBA 2, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): O=c1cc(-c2ccc(F)cc2F)oc2c1ccc1ccccc12
InChIKey: DWIUZVWXIDZOHU-UHFFFAOYSA-N
Target: Carboxylic ester hydrolase (SINGLE PROTEIN), Sus scrofa
UniProt: A0A286ZKB1
Assay: Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as substrate after 5 mins in presence of sodium taurocholate by spectrophotometric method
Measurement: IC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 308.28, ALogP 4.89, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4ccccc4)c(F)cc3F)cc1CC2
InChIKey: OGDMKOILWPDNQV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 511.53, ALogP 5.65, HBA 4, HBD 3, PSA 87.3, QED 0.32
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIKey: IFPHRQQBRZZIOQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human C-terminal GST-tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system using after 1 hr AlexaFluor647-labeled kinase tracer 314 by TR-FRET assay
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 412.38, ALogP 0.6, HBA 10, HBD 1, PSA 115.41, QED 0.77
Compound (SMILES): CN(Cc1cc(F)cc(F)c1F)C(=O)C1(C(F)(F)F)CCCC1
InChIKey: GGXXGMFIAAVXCA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 = 1234 nM (pChEMBL 5.909999847412109)
Descriptors: MW 339.28, ALogP 4.19, HBA 1, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1)NCCCCO
InChIKey: KIMGYMDXLACAGA-CKKFNOSNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of human ERalpha in human MCF-7 cells after 24 hrs by in-cell Western immunoassay method
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 457.61, ALogP 5.55, HBA 3, HBD 3, PSA 69.56, QED 0.36
Compound (SMILES): COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(CC2CCOCC2)CC4)cc1
InChIKey: BQOIGGMSKKKZRK-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: IMAP TR-FRET assay: The IMAP TR-FRET PDE assay was optimized for concentration of enzyme, Calmodulin, cAMP or cGMP substrate, DMSO tolerance, and incubation time. Into each well of a solid white 1536 well plate (Corning) was dispensed 250 pg full-length recombinant NH-terminal GST tagged human PDE1b enzyme (BPS Bioscience Cat #60011, San Diego, Calif.) in 2.5 μL IMAP BSA reaction buffer (Molecular Devices, Sunnyvale, Calif.) containing 10 U/mL Calmodulin and 2.5 mM CaCl2 (Sigma Aldrich.) After a brief centrifugation, 30 nL compound was added by transfer from 1 mM stock in DMSO using a Kalypsys 1536 Pintool. Plates were incubated for 5 minutes at room temperature before dispensing 1.5 μL of 533 nM 5-carboxy fluorescein (FAM)-labeled cAMP (Molecular Devices, Sunnyvale, Calif.) for a final concentration of 200 nM. After a brief centrifugation, the plates were incubated for 30 minutes at room temperature. The assay was terminated by adding 5 μL IMAP binding reagent/Tb complex (Molecular Devices, Sunnyvale, Calif.) to each well. Plates were incubated 1 hour at room temperature and read on a Viewlux multimode plate reader (Perkin Elmer). The instrument was set to excite using the DUG11 filter and measure using 490/10 nm and 520/10 nm filters.
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 465.58, ALogP 2.95, HBA 9, HBD 0, PSA 73.89, QED 0.45
Compound (SMILES): COc1cc(Cl)ccc1NC(=O)C1CCCN(c2cc(C)nc3ncnn23)C1
InChIKey: FDUWCGCNAVQBEV-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by IMAP assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 400.87, ALogP 2.95, HBA 7, HBD 1, PSA 84.65, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)c1ccc(Oc2ccccc2)cc1
InChIKey: OJIIUTWOKDZXOZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GRalpha expressed in HEK293 cells assessed as inhibition of dexamethasone-induced response after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 483.51, ALogP 6.89, HBA 3, HBD 0, PSA 46.61, QED 0.29
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CCN(C(=O)NC2CCCCC2)C4)cn1
InChIKey: RYRMURUCOHBZKP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 477.57, ALogP 2.01, HBA 9, HBD 2, PSA 126.8, QED 0.59
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H](O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: XATLHNQIRONEBQ-AIPFBEDTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of full-length mouse 11beta-HSD1 expressed in HEK293 microsomal fraction using [3H]cortisone as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 392.58, ALogP 4.32, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCOCC3)cn2)ncc1F
InChIKey: ULIMVSSEPMLVHV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 455.56, ALogP 4.38, HBA 9, HBD 2, PSA 88.09, QED 0.57
Compound (SMILES): Cc1c(C(=O)O)sc2nc(CCc3ccccc3)nc(NCCc3cccnc3)c12
InChIKey: XQOYFYDVMBNAKE-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 418.52, ALogP 4.53, HBA 6, HBD 2, PSA 88, QED 0.44
Compound (SMILES): CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(NC(C)=O)c4)n3n2)c1
InChIKey: WEQRXDXDFLBIDK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 400.44, ALogP 4.06, HBA 6, HBD 3, PSA 100.42, QED 0.47
Compound (SMILES): Cc1c(Sc2cccc(C(=O)[O-])c2F)c2ccc(Cl)c(F)c2n1CC(=O)N1CC2(CC2)c2ccccc21.[Na+]
InChIKey: SSBGAZDYHLKALW-UHFFFAOYSA-M
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using lysophosphatidyl choline as substrate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 539, ALogP 6.81, HBA 4, HBD 1, PSA 62.54, QED 0.3
Compound (SMILES): COc1ccc(C(=O)C(CCC2CCN(Cc3ccccc3)CC2)C(C)=O)cc1OC
InChIKey: LKNNUHOFKGKYOP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 423.55, ALogP 4.78, HBA 5, HBD 0, PSA 55.84, QED 0.41
Compound (SMILES): O=C(O)CCc1ccc(OCc2cccc(-c3ccncc3Cl)c2)s1
InChIKey: WPFOCLXEFAWBHD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo 4-AM dye based assay
Measurement: EC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.86, ALogP 5.06, HBA 4, HBD 1, PSA 59.42, QED 0.63
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c(C)n2-c1ccc(C)cc1
InChIKey: RKGAYYARWYVXML-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-Bid-BH3 peptide binding to Bcl2 (unknown origin) pre-incubated for 30 mins followed by further incubation with 5-FAM-Bid-BH3 peptide for 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 493.54, ALogP 4.21, HBA 7, HBD 1, PSA 120.54, QED 0.3
Compound (SMILES): OB(O)c1ccccc1CCN1CCN(c2nc(O)c(Cc3ccc(Cl)c(Cl)c3)s2)CC1
InChIKey: BMYYEIFBFFDUSE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX using TG-mTMP as substrate after 2 hrs by fluorometric analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 492.24
Compound (SMILES): O=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c2)oc2cc(OS(=O)(=O)[O-])cc(OCc3ccc(-c4ccc(COc5cc(OS(=O)(=O)[O-])cc6oc(-c7ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c7)c(OS(=O)(=O)[O-])c(=O)c56)cc4)cc3)c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: UAJMCALWXLZHMS-UHFFFAOYSA-F
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Allosteric inhibition of full length human plasmin by using chromogenic substrate spectrozyme PL preincubated for 5 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 1423.22
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCCN4C[C@H](O)[C@@H](O)[C@H](O)[C@H]4CO)c(OC)cc23)c1
InChIKey: BBEATYMSUGWQOM-RRJCBXKSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type recombinant EGFR (unknown origin) by ELISA
Measurement: IC50 = 4.87 nM (pChEMBL 8.3100004196167)
Descriptors: MW 494.55, ALogP 0.89, HBA 10, HBD 5, PSA 140.43, QED 0.22
Compound (SMILES): O=C(Nc1cc(C2CC2)on1)n1ccc2cc(Oc3cc(Cn4ncnn4)ncn3)ccc21
InChIKey: SOUHYNYJXMGGNP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse Ba/F3 cells
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 443.43, ALogP 3.2, HBA 11, HBD 1, PSA 138.67, QED 0.42
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(C(F)(F)F)cc3)ncn2)c1
InChIKey: UNIMPGVNGHKXEY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to human full length His/MBP-fused TNNI3K expressed in baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 423.42, ALogP 3.89, HBA 6, HBD 3, PSA 96.01, QED 0.56
Compound (SMILES): O=C(Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1)Nc1ccccc1C(F)(F)F
InChIKey: JGBAFYGXJDEMRK-NRFANRHFSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant full length human DGAT1 expressed in Sf9 insect cells using 1,2-didecanoyl-sn-glycerol as substrate after 60 mins in presence of palmitoyl-1-14C coenzyme A by scintillation counting
Measurement: IC50 = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 498.46, ALogP 5.1, HBA 4, HBD 3, PSA 111.63, QED 0.45
Compound (SMILES): O=C(O)c1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)ccc1F
InChIKey: WVTNNLTZPQSBJL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human His-tagged AXL expressed in insect cells after 60 mins by Z'-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 332.33, ALogP 4.73, HBA 2, HBD 2, PSA 65.98, QED 0.57
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2c(C)cccc2[nH]1
InChIKey: ZIHSDLLMPWYVGH-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.42, ALogP 3.39, HBA 5, HBD 2, PSA 84.08, QED 0.54
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccc(NC(=O)C4CCCCC4)cc3)nc(N3CCOCC3)n2)n[nH]1
InChIKey: ZIGRGEVHJNOAPW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 477.57, ALogP 3.75, HBA 9, HBD 4, PSA 132.98, QED 0.4
Compound (SMILES): Cc1ccccc1COc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: PZTDSWVADIAYTI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 316.36, ALogP 3.98, HBA 5, HBD 1, PSA 70.83, QED 0.77
Compound (SMILES): O=c1oc2cc(S(=O)(=O)Nc3ncns3)ccc2n1Cc1cccc2c1CNCC2
InChIKey: SGBRXFSGVCHLHG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells incubated for 5 mins measured at 10 secs interval by PatchXpress automated electrophysiology method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 443.51, ALogP 1.94, HBA 9, HBD 2, PSA 119.12, QED 0.48
Compound (SMILES): Cc1cc2c(cc1N1Cc3cn(C)c(=O)cc3NC1=O)OC(c1ncccc1F)CC2
InChIKey: JEFODDXFNQEKAR-UHFFFAOYSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.44, ALogP 3.85, HBA 5, HBD 1, PSA 76.46, QED 0.68
Compound (SMILES): O=C1/C(=C/c2c[nH]c3ncccc23)Oc2c1ccc(O)c2CN1CCNCC1
InChIKey: JKEWQEZHKJUJJG-ZDLGFXPLSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PIM2 (1 to 311 residues) expressed in baculovirus infected sf21 cells using S6K2 peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 376.42, ALogP 2.29, HBA 6, HBD 3, PSA 90.48, QED 0.61
Compound (SMILES): c1cncc(-c2c[nH]c3cnccc23)c1
InChIKey: HLTAEMCUWJSTRY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full-length recombinant human His-tagged GSK3B recombinant in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 31010 nM (pChEMBL 4.510000228881836)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): C[S+]([O-])c1sc(C(N)=O)c2c1-c1sncc1CC2
InChIKey: NMHAFVCOKUEFMB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphorylation at Ser727 after 2 hrs by Western blot method
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 298.41, ALogP 1.81, HBA 5, HBD 1, PSA 79.04, QED 0.86
Compound (SMILES): SCC(CCCc1ccccc1)c1nnn[nH]1
InChIKey: ZZBFMYRWTCSCAW-UHFFFAOYSA-N
Target: GIM-1 protein (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q704V1
Assay: Inhibition of Pseudomonas aeruginosa 6His-tagged GIM-1 (Q19 to D250 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 248.36, ALogP 2.24, HBA 4, HBD 2, PSA 54.46, QED 0.77
Compound (SMILES): COc1ccc(CNc2c3c(nc4ccc(C#N)cc24)CCNC3)cc1Cl
InChIKey: PMBQHJFQTGZRDS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 using FAM-labelled cGMP as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 378.86, ALogP 4.03, HBA 5, HBD 2, PSA 69.97, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccncn4)cc(=O)n3C)[C@H](C)C2)cc1
InChIKey: LRFMLEVOFMOWPS-MRXNPFEDSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 440.53, ALogP 1.45, HBA 8, HBD 0, PSA 101.29, QED 0.61
Compound (SMILES): Cc1nc2c3c(ccn2c1CO)CCC(c1ccccc1)O3
InChIKey: KEVZDVIKLAQVDM-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 294.35, ALogP 3.2, HBA 4, HBD 1, PSA 46.76, QED 0.79
Compound (SMILES): CCN(Cc1cccs1)C(=O)COc1ccc(OC)cc1
InChIKey: MQBYBVVPPDOFPT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 305.4, ALogP 3.18, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cncc(Cl)c1)c1ccc(C(=O)O)cc1
InChIKey: SCCXAUKSIRDSDO-NSHDSACASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 432.26, ALogP 4.76, HBA 5, HBD 2, PSA 101.41, QED 0.58
Compound (SMILES): Cl.O=C(O)c1ccccc1O[C@@H]1CN[C@H](C(=O)O)C1
InChIKey: BJTDKEZUWJPODY-KUSKTZOESA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]NF608 from eGFP-fused recombinant rat full length GluK1 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 251.24, ALogP 0.58, HBA 4, HBD 3, PSA 95.86, QED 0.72
Compound (SMILES): CCc1c(-c2ccccc2)cnc(N)c1-c1ccc(O)cc1
InChIKey: CESQHLOYZOMZEG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of native full length C-terminal USP7 (unknown origin) using ubiquitin-Rho110 as substrate pre-incubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 290.37, ALogP 4.27, HBA 3, HBD 2, PSA 59.14, QED 0.76
Compound (SMILES): C=CC(O)C(C)(C)N1CCN(CC#Cc2cccc3nc([C@@H]4CCCN4c4ncnc(N)c4C#N)n(-c4ccccc4)c(=O)c23)CC1
InChIKey: HFFKVQRHOIJOSY-UFXYQILXSA-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 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 629.77, ALogP 3.27, HBA 11, HBD 2, PSA 140.43, QED 0.23
Compound (SMILES): Cc1nc(N(C)C2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: VSTBDMYJXAWENH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 450.62, ALogP 3.84, HBA 9, HBD 2, PSA 82.1, QED 0.59
Compound (SMILES): Cc1cc(-c2nn3c(-c4cccs4)nnc3s2)n[nH]1
InChIKey: NZIZXDVKWGDLEO-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.36, ALogP 2.61, HBA 7, HBD 1, PSA 71.76, QED 0.62
Compound (SMILES): Clc1ccc(-c2nnc(Cc3nc4ccc(Cl)cc4[nH]3)o2)c(Cl)c1
InChIKey: UBEVQYMSHABHOM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 45100 nM (pChEMBL 4.349999904632568)
Descriptors: MW 379.63, ALogP 5.16, HBA 4, HBD 1, PSA 67.6, QED 0.53
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cc(Cl)ccc1OCc1ccccc1
InChIKey: QMLMSASDAACMOZ-ASVWTAOFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome beta 5 subunit in human U266 cells using Suc-LLVY-aminoluciferin as substrate after 1 hr by Proteosome-Glo luminescence assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 620.19, ALogP 5.52, HBA 5, HBD 3, PSA 113.6, QED 0.18
Compound (SMILES): Nc1ccc2c(S(=O)(=O)N3CCc4c(Cl)cccc43)ccc(O)c2n1
InChIKey: XYTYUEZLMAGJFC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant Clostridium botulinum BoNT/A light chain (425 amino acids) using SNAP-25 as substrate preincubated for 20 followed by substrate addition measured for 25 mins by FRET analysis
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 375.84, ALogP 2.93, HBA 5, HBD 2, PSA 96.52, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: KXDAQPAOYTZADB-OWKUVMJRSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1029.3
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(C(CO)(CO)CCc3ccc(F)cc3)nn2)CC1
InChIKey: QNHLQADNAGBWKW-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite green assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.62, ALogP 2.29, HBA 7, HBD 2, PSA 106.86, QED 0.45
Compound (SMILES): O=C(CC1(c2ccc(F)cc2)C2CC3CC1CC(F)(C3)C2)N1CC(O)C1
InChIKey: UGAALVJGAGISCH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 361.43, ALogP 3.2, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): Cc1ccc(-n2nc(C)c3cnc(-c4ccc([C@H]5C[C@@H]5C(=O)O)cc4)cc32)cc1
InChIKey: NOQAZVKRASANGW-UXHICEINSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 383.45, ALogP 4.89, HBA 4, HBD 1, PSA 68.01, QED 0.54
Compound (SMILES): COc1ccc(COc2ccc3cc(C(=O)NCc4ccc(C(=O)Nc5ccccc5N)cc4)c(=O)oc3c2)cc1
InChIKey: BBWKZRYIKXMQTO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using deacetylase fluorogenic substrate pretreated for 5 mins followed by substrate addition after 30 mins by fluorescence assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 549.58, ALogP 5.15, HBA 7, HBD 3, PSA 132.89, QED 0.17
Compound (SMILES): O=c1[nH]nc(-c2ccc(Cl)cc2)o1
InChIKey: IBXCIADJXVFGAL-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 196.59, ALogP 1.68, HBA 3, HBD 1, PSA 58.89, QED 0.76
Compound (SMILES): CNC(=O)c1nc(-c2nc(-c3cnc4ccccn34)cnc2N)n(C)n1
InChIKey: YAQFEFFLEBSTDD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 349.36, ALogP 0.53, HBA 9, HBD 2, PSA 128.91, QED 0.55