lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): [2H]C([2H])([2H])n1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC(C)(N)c3ccccc3)nc21
InChIKey: AZSGFRVSSPAMNH-BMSJAHLVSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 441.46, ALogP 4.41, HBA 7, HBD 3, PSA 93.68, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(CCNC(=O)c2nc(-c3ccc(OC)c(OC)c3)no2)cc1
InChIKey: RTFMTBLTSJNYKB-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 410.43, ALogP 2.09, HBA 7, HBD 2, PSA 115.58, QED 0.58
Compound (SMILES): Clc1ccc(Cn2cc(-c3c(-c4ccc(Cl)c(Cl)c4)nc4ccccn34)nn2)cc1Cl
InChIKey: WIDLRNUUFFXRBW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 489.19, ALogP 6.92, HBA 5, HBD 0, PSA 48.01, QED 0.28
Compound (SMILES): C[n+]1cnccc1Cl
InChIKey: BQXGUYORYWUWME-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 129.57, ALogP 0.56, HBA 1, HBD 0, PSA 16.77, QED 0.37
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CSC3)c(F)c2)c1
InChIKey: ZSKATZDAMIZYNB-FIBGUPNXSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1-LBD transfected in HEK293T cells co-transfected with pFR-Luc/pRL-SV40 assessed as transfection efficiency by measuring luciferase activity measured after 16 hrs by Gal4 hybrid reporter gene assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 391.4, ALogP 3.71, HBA 4, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: FZKOLHYJARFMKS-KXXJSBBQSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 3367.85
Compound (SMILES): CCOC(=O)c1cnc(Nc2ccccc2OC)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: FJAHRCYFOKTMOG-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 10690 nM (pChEMBL 4.96999979019165)
Descriptors: MW 476.56, ALogP 2.15, HBA 9, HBD 5, PSA 146.73, QED 0.16
Compound (SMILES): COc1ccc(C(=O)n2[se]c3ccccc3c2=O)cc1
InChIKey: PGPMAMQPMSHQRJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 332.22
Compound (SMILES): Cn1cc(CNc2nc(N)nc3nc(-c4cc[nH]n4)ccc23)cn1
InChIKey: VCFGCHIOGNEPPR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-18 release incubated for 24 hrs
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 321.35, ALogP 1.34, HBA 8, HBD 3, PSA 123.22, QED 0.52
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc3cnccc3c2)cc1
InChIKey: JTNGQMXCORXJHV-YCRREMRBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 77.59 nM (pChEMBL 7.110000133514404)
Descriptors: MW 289.33, ALogP 4.14, HBA 3, HBD 0, PSA 39.19, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2ccccc2-c2ccc(C(C)C)cc2)CC1
InChIKey: ZWNMRUMCFKVOHJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2L receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 500.69, ALogP 5.5, HBA 4, HBD 2, PSA 56.84, QED 0.36
Compound (SMILES): O=C1C(SCCCS)CCN1c1ccccc1
InChIKey: OTSKORUQBHAOPL-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Binding affinity to bacterial Metallo-beta-lactamase VIM-1 (unknown origin) assessed as dissociation constant
Measurement: Kd < 880 nM (pChEMBL 6.056000232696533)
Descriptors: MW 267.42, ALogP 2.85, HBA 3, HBD 1, PSA 20.31, QED 0.65
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(OCCCN3CCCCCC3)c2)oc2cc(O)cc(O)c12
InChIKey: ZREMJHMRJFHYCK-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin (unknown origin) to BCL9-FAM (unknown origin) protein-protein interaction preincubated for 2 hrs followed by BCL9 addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.48, ALogP 3.93, HBA 8, HBD 4, PSA 123.6, QED 0.42
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2CCCC2)s1
InChIKey: KXLDCQGKNNPTRN-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 445.93, ALogP 4.54, HBA 8, HBD 1, PSA 99.12, QED 0.56
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(OCc2ccccc2)cc1
InChIKey: JIZFCKBJUGBYHW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by beta scintillation counter method
Measurement: Ki = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 361.49, ALogP 4.96, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): c1ccc2c(c1)sc1nncn12
InChIKey: BGFURDBGMRKOTL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 175.22, ALogP 1.94, HBA 4, HBD 0, PSA 30.19, QED 0.52
Compound (SMILES): [2H]C([2H])([2H])O[C@@H]1CC[C@H]1NC(=O)c1cnn2c(NC)cc(Nc3cccn(-c4ncccc4F)c3=O)nc12
InChIKey: ONNBUGHQPXRHTD-VXUAOQQCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 478.49, ALogP 2.11, HBA 10, HBD 3, PSA 127.47, QED 0.37
Compound (SMILES): CN(C)CCOc1ccc(-c2cc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)n[nH]2)cc1
InChIKey: XWIHDTZTRFUSCO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET (unknown origin) assessed as dissociation constant in presence of ATP by FRET based Z'-Lyte assay
Measurement: Kd = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 488.59, ALogP 5.61, HBA 6, HBD 3, PSA 108.31, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5ccccc5)cc4)ccc3[nH]1)CC2
InChIKey: RFBUJPDLOIRFIB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 531.61, ALogP 6.3, HBA 4, HBD 2, PSA 83.66, QED 0.27
Compound (SMILES): CCN(CC)CCCNc1nc(NC(C)(C)C)nc2cc(-c3ccc(C)cc3)sc12.Cl.Cl
InChIKey: KOIXIVGFSLEVCX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 425.65, ALogP 6.02, HBA 6, HBD 2, PSA 53.08, QED 0.41
Compound (SMILES): CCc1c(N2CCc3cnc(Nc4ccc(CS(C)(=O)=O)cc4)nc3C2)cnc2c1NCCO2
InChIKey: LCIPLAJXLIGACM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells preincubated for 15 mins followed by MBP and ATP addition measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 480.59, ALogP 3.09, HBA 9, HBD 2, PSA 109.34, QED 0.55
Compound (SMILES): Clc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1
InChIKey: XQVAAXWMDWEOJR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated with enzyme for 15 mins followed by substrate addition in presence of NAD+ and measured for 5 mins by spectrophotometric analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 318.81, ALogP 5.41, HBA 2, HBD 0, PSA 17.82, QED 0.49
Compound (SMILES): COC(=O)C(Sc1nnc(Br)n1-c1ccc(Br)c2ccccc12)C(=O)OC
InChIKey: ZBDTVBLXMHPBNJ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 515.18, ALogP 3.75, HBA 8, HBD 0, PSA 83.31, QED 0.29
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccoc2)n2c(nc3cc(F)ccc32)N1
InChIKey: UIWLZBJVTXVOHS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 355.37, ALogP 4.01, HBA 6, HBD 1, PSA 69.29, QED 0.72
Compound (SMILES): Cn1cc(-c2nc(N)nnc2-c2c[nH]c3ccc(F)cc23)c2cc(Br)cnc21
InChIKey: BHEYQAJKJKOQQN-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) incubated for 30 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 438.26, ALogP 4.06, HBA 6, HBD 2, PSA 98.3, QED 0.43
Compound (SMILES): CCOc1ncccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CCCC3)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C)C2)n1
InChIKey: CMAKGJIMDRCZMQ-FGZHOGPDSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 602.7, ALogP 4.53, HBA 7, HBD 1, PSA 90.9, QED 0.48
Compound (SMILES): Cc1ccc2c(c1)CN(C[C@]1(O)CCN(C(=O)[C@H](C)CC3CCCCC3)CC13CCCC3)C2=O
InChIKey: JHLFCWZWZWVDIY-KPURRNSFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 466.67, ALogP 5.08, HBA 3, HBD 1, PSA 60.85, QED 0.66
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc(Cl)c(Nc2cccc(CN3CCCOCC3)c2C(=O)O)c(Cl)c1
InChIKey: LNPRNIABVLYBSN-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 489.4, ALogP 5.66, HBA 5, HBD 3, PSA 90.48, QED 0.41
Compound (SMILES): CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCO)c21
InChIKey: SCYDUNKFCIWXNA-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in digitonin-permeabilized human THP1-Dual cells expressing NF-kappaB-SEAP and IRF-Lucia luciferase reporter assessed as increase in IRF-luciferase activation incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 781.83, ALogP 3.5, HBA 15, HBD 5, PSA 262.56, QED 0.07
Compound (SMILES): Cn1cc(-c2ccnc3[nH]ncc23)c(-c2ccc(F)cc2)n1
InChIKey: KJAZOPPOBXTZKJ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Displacement of kinase tracer 8 from NanoLuc-tagged CK1 delta (unknown origin) transfected in CHO cells by BRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 293.31, ALogP 3.16, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NC3CCN(CCCc4ccccc4)CC3)c2)o1
InChIKey: PNWVZFCSPKYLCE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 461.56, ALogP 4.54, HBA 5, HBD 2, PSA 97.8, QED 0.51
Compound (SMILES): O=C1CCC2Cc3ccccc3N12
InChIKey: QPPMCKRHXDXQPA-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 173.22, ALogP 1.74, HBA 1, HBD 0, PSA 20.31, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)c(C1=C(c3ccc4ccccc4c3)C(=O)NC1=O)cn2CCCn1ccnc1
InChIKey: ZPWNVOOFLPYYIO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 460.54, ALogP 4.96, HBA 5, HBD 1, PSA 68.92, QED 0.36
Compound (SMILES): CCCCSc1nc(N[C@H](C)CO)c2nn[nH]c2n1
InChIKey: TZBOASQNMVHCTJ-SSDOTTSWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 12460 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.37, ALogP 1.43, HBA 7, HBD 3, PSA 99.61, QED 0.4
Compound (SMILES): CCCCN1C(=O)CC(c2ccc(N)cc2)C1=O
InChIKey: UJSGFQCCHQUTEE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 2747.89 nM (pChEMBL 5.559999942779541)
Descriptors: MW 246.31, ALogP 1.91, HBA 3, HBD 1, PSA 63.4, QED 0.65
Compound (SMILES): O=C(O)CCc1nnn(CC(=O)COc2ccc(Oc3ccccc3)cc2)n1
InChIKey: UFYDNQVOHDXQKT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain microsome FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 60 mins by RP-HPLC analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 382.38, ALogP 2.13, HBA 8, HBD 1, PSA 116.43, QED 0.57
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccc(-c2n[nH]c(Nc3ccccc3)c2C(N)=O)cc1
InChIKey: PEBQCGUQFSYPIU-UHFFFAOYSA-N
Target: Mixed lineage kinase domain-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB16
Assay: Binding affinity to MLKL (unknown origin)
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 399.48, ALogP 3.07, HBA 5, HBD 4, PSA 129.97, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@H]2O[C@@H](n3cc(C#Cc4cnc5ccccc5c4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1C#N
InChIKey: SMKNTXBNSBSLMX-QWOIFIOOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV 2 nsp14 N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins in presence of SAM by liquid scintillation counter analysis
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 625.67, ALogP 1.78, HBA 12, HBD 3, PSA 189.71, QED 0.23
Compound (SMILES): O=C(O)c1c(CN2CCCOCC2)cccc1Nc1c(Cl)cc(-c2ccncc2)cc1C1CC1
InChIKey: SBAUQTNQUWLEEQ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin)
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 477.99, ALogP 5.94, HBA 5, HBD 2, PSA 74.69, QED 0.44
Compound (SMILES): COc1cc(NC(=O)CSc2nc3ccc(C)cc3c(=O)n2-c2ccccc2)cc(OC)c1
InChIKey: HRHJHRRRVJSNIV-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of PNP (unknown origin) by fluorescent based microplate reader analysis
Measurement: IC50 = 1319 nM (pChEMBL 5.880000114440918)
Descriptors: MW 461.54, ALogP 4.44, HBA 7, HBD 1, PSA 82.45, QED 0.32
Compound (SMILES): CC(C)C[C@H](COC1CC1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: IVSYLIPATGYBCZ-XPGOGFAUSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.51, ALogP 3.31, HBA 6, HBD 2, PSA 75.61, QED 0.72
Compound (SMILES): O=C(CCCc1ccc(I)s1)NCc1ccc(O)cc1
InChIKey: MAGLOUFRSHWDNP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo4-AM based assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 401.27, ALogP 3.7, HBA 3, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): CC(C)c1cc(F)cc2c1CC(=O)NS(=O)(=O)c1ccn(n1)C(C)(C)COc1cc-2ccn1
InChIKey: JNEYSDGMGAPVFK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production measured after 3 hrs by AlphaLISA assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 472.54, ALogP 3.38, HBA 7, HBD 1, PSA 103.18, QED 0.58
Compound (SMILES): O=C(C#Cc1ccccc1)Nc1cc(-c2ncc[nH]2)ccc1OCCCN1CCOCC1
InChIKey: CMRWPDQPAFWOQN-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 8.39 nM (pChEMBL 8.079999923706055)
Descriptors: MW 430.51, ALogP 3.17, HBA 5, HBD 2, PSA 79.48, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3ccccc3F)C2)nc1
InChIKey: JCECPTHRURCVHN-NSHDSACASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 475.8 nM (pChEMBL 6.320000171661377)
Descriptors: MW 379.42, ALogP 1.27, HBA 5, HBD 3, PSA 117.42, QED 0.74
Compound (SMILES): CN(CCC1CCCCCC1)Cc1c[nH]c2c(OC(=O)N(C)Cc3ccccc3)cccc12
InChIKey: GQWXRMJFBBWGBU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 11.59 nM (pChEMBL 7.940000057220459)
Descriptors: MW 447.62, ALogP 6.59, HBA 3, HBD 1, PSA 48.57, QED 0.4
Compound (SMILES): N#Cc1cc(/N=C(\N)N2CCN(c3cnc(-c4cccc(Cl)c4Cl)c(N)n3)CC2)cs1
InChIKey: XMZPXMVZGBTLNV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric Inhibition of H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 1 hr followed by substrate addition and measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 473.39, ALogP 3.73, HBA 7, HBD 2, PSA 120.45, QED 0.44
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3ncccc3Cl)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: QDTISCHRMRFVLR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 475.72, ALogP 4.76, HBA 6, HBD 2, PSA 97.11, QED 0.44
Compound (SMILES): COc1ccc(CNc2ccc(C(=O)Nc3cccc(OP(=O)(O)O)c3)cc2CC2CCCCC2)cc1
InChIKey: CLFLEYMRPSPKKG-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of recombinant human Wip1 (1 to 420 residues) using human ATM phosphopeptide (AFEEG-pS-QSTTIGY) as substrate incubated for 7 mins by Bio-mol green assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 524.55, ALogP 6.15, HBA 5, HBD 4, PSA 117.12, QED 0.23
Compound (SMILES): O=C(NS(=O)(=O)c1cc(F)c(F)c(F)c1)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: BTMIVUUSJRISFQ-UHFFFAOYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 515.3, ALogP 5.8, HBA 4, HBD 2, PSA 88.26, QED 0.33
Compound (SMILES): CCCCC(=O)Nc1ccc(Cn2c(CCCC)nc3c(N)nc4ccccc4c32)cc1
InChIKey: PBANGMRUPOGIHO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human Ramos-blue cells assessed as increase in NFkappaB activation incubated for 72 hrs by quanti-blue/SEAP reporter gene based assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 429.57, ALogP 5.69, HBA 5, HBD 2, PSA 85.83, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(CCCCCC[C@H](O)[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)cc1.Cl
InChIKey: SBIOQPMLBIHWLG-VJTJKKPBSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as reduction of p-nitrophenol release using p-nitrophenyl-glycoside as substrate by spectrophotometric analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 379.54, ALogP 1.89, HBA 5, HBD 5, PSA 92.95, QED 0.42
Compound (SMILES): Fc1ccc(C(CCCc2c[nH]cn2)c2ccccc2)cc1
InChIKey: ZGEDPXRYEYFPMZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 2798.98 nM (pChEMBL 5.550000190734863)
Descriptors: MW 294.37, ALogP 4.7, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(C3CCN(C(=O)CN)CC3)c2)cc(C(F)(F)F)c1C#N
InChIKey: MUNUHSBMSXYFGB-ZDUSSCGKSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human KHK-C preincubated for 15 mins followed by substrate addition and measured after 20 mins in presence of ATP by Rapidfire MS analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 447.47, ALogP 2.56, HBA 7, HBD 1, PSA 104.07, QED 0.77
Compound (SMILES): CCOc1cc2ncnc(-c3ccc(C(=O)O)c(C4CCCC4)c3)c2cc1F
InChIKey: JCMKBZIPVJCSSW-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of CaMKK2 (161 to 449 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) star cells incubated for 20 mins in presence of kinase tracer 236 by TR-FRET
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 380.42, ALogP 5.19, HBA 4, HBD 1, PSA 72.31, QED 0.66
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cccc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)c2)c1
InChIKey: QRLPQDLOEBKKPT-SIKLNZKXSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) preincubated for 10 mins in presence of H3K4Me2 measured after 30 mins by measuring fluorescence intensity by fluorescence based microplate reader
Measurement: IC50 = 478.8 nM (pChEMBL 6.320000171661377)
Descriptors: MW 422.43, ALogP 4.56, HBA 3, HBD 3, PSA 78.43, QED 0.52
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O
InChIKey: YLUBMXFPIQXHKV-IMSYTBADSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to human ROR1 expressed in HEK293 cells by cell based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1685.97
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)c(N4CCSCC4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: ANCOGLNFWMGEPC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 85.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 523.64, ALogP 4.26, HBA 10, HBD 3, PSA 108.81, QED 0.33
Compound (SMILES): N#C[C@H](C[C@@H]1CCNC1=O)NC(=O)C1CC2(CCCCC2)CN1C(=O)OCc1ccccc1
InChIKey: BRIYHFCOLHSXFB-AHTKWCMKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 452.56, ALogP 2.88, HBA 5, HBD 2, PSA 111.53, QED 0.69
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(CCOC)c3ccnc(NS(C)(=O)=O)n3)nc2)n1
InChIKey: PEYHSSBTRAEUOW-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 501.57, ALogP 2.03, HBA 10, HBD 2, PSA 158.18, QED 0.4
Compound (SMILES): Cc1ccc2nc(C(CO)NC(=O)c3cccc4[nH]ncc34)cn2c1
InChIKey: WMLUEJJUIWJJDK-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 335.37, ALogP 1.98, HBA 5, HBD 3, PSA 95.31, QED 0.53
Compound (SMILES): N[C@@H]1c2cccnc2CC12CCN(c1cnc3c(N4CCCc5ncccc54)n[nH]c3n1)CC2
InChIKey: XHUMWAIBMCCOOW-JOCHJYFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by electrophysiological analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 453.55, ALogP 3.07, HBA 8, HBD 2, PSA 112.74, QED 0.48
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccc(O)cc2[nH]1)S(=O)(=O)c1ccc(N)cc1
InChIKey: YIUIYKOPXIPBDI-XTEPFMGCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu-(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys-(DABCTL)-Arg as substrate preincubated with compound for 20 to 30 mins followed by substrate addition and measured after 10 mins by FRET analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 550.68, ALogP 3.5, HBA 6, HBD 5, PSA 148.75, QED 0.18
Compound (SMILES): Brc1cccnc1
InChIKey: NYPYPOZNGOXYSU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 158, ALogP 1.84, HBA 1, HBD 0, PSA 12.89, QED 0.56
Compound (SMILES): COc1c(C)cnc(Cn2cc(C#CCCn3cc(C(=O)NCCOCCNC(=O)CN4CCN(c5ccc(Nc6ncc7c(C)c(C(C)=O)c(=O)n(C8CCCC8)c7n6)nc5)CC4)nn3)c3c(Cl)nc(N)nc32)c1C
InChIKey: CEYMIFLEQNLBRM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to CM5 sensor chip immobilized human HSP90alpha assessed as dissociation constant by SPR analysis
Measurement: Kd = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1054.62
Compound (SMILES): COc1cccc(Cc2c(O)c3ccccc3oc2=O)c1
InChIKey: VTCCGYCTMWPXKL-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB6
Assay: Inhibition of recombinant human wild-type VKORC1 expressed in Pichia pastoris membrane incubated for 30 mins in presence of presence of dithiothreitol by LC-APCI/MS/MS analysis
Measurement: IC50 = 5535 nM (pChEMBL 5.260000228881836)
Descriptors: MW 282.3, ALogP 3.1, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(C(F)(F)F)c3c(NCc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VIJGBCYZSGDYNX-SCFUHWHPSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Inhibition of human sigma 2 receptor assessed as inhibition constant by microbeta scintillation counting method
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 458.82, ALogP 2.33, HBA 8, HBD 4, PSA 112.66, QED 0.46
Compound (SMILES): O=C(Cc1noc(COc2ccc(-c3ccccc3)cc2)n1)NO
InChIKey: VCYWKRDQWJXXNY-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of recombinant human aSMase (62 to 628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.32, ALogP 2.36, HBA 6, HBD 2, PSA 97.48, QED 0.53
Compound (SMILES): CN(CCN)Cc1cncc(-c2cccc(NS(=O)(=O)c3cccs3)c2)c1
InChIKey: QWYHVSWEUWQLMB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 402.55, ALogP 3, HBA 6, HBD 2, PSA 88.32, QED 0.6
Compound (SMILES): CC(C)(Oc1cccc(C2CCCN(C(=O)OCc3ccc(F)cc3F)C2)c1)C(=O)O
InChIKey: WHHRBVKEZBFGHV-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 433.45, ALogP 4.72, HBA 4, HBD 1, PSA 76.07, QED 0.71
Compound (SMILES): CCN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(F)cc1
InChIKey: PUNXNQZNNALHQO-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 378.36, ALogP 3.22, HBA 4, HBD 2, PSA 94.99, QED 0.57
Compound (SMILES): C[C@@H](CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)Nc1ncnc2cnn(C)c12
InChIKey: SXJSXIPWJODORT-ZDUSSCGKSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 484.41, ALogP 2.48, HBA 8, HBD 1, PSA 96.25, QED 0.57
Compound (SMILES): C[C@H]1COCCN1c1nc(C2=CCOCC2)nc(-c2cnc(N)cc2C(F)F)n1
InChIKey: HTQVHVPESHFEQI-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from recombinant N-terminal (His)6-tagged p110alpha (unknown origin) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 404.42, ALogP 2.48, HBA 8, HBD 1, PSA 99.28, QED 0.83
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WCOLYVURYVOLJB-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 651.57, ALogP 4.94, HBA 8, HBD 3, PSA 146.16, QED 0.16
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)nc(N2CCCC2c2ccccc2)n1
InChIKey: GJSXTMHKFNSXLZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 13010 nM (pChEMBL 4.889999866485596)
Descriptors: MW 555.11, ALogP 4.35, HBA 8, HBD 5, PSA 127.33, QED 0.16
Compound (SMILES): COc1cc2nn(C3CCCS(=O)(=O)C3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: HPOWUCGAWVLUKN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-tagged recombinant human IRAK4 expressed in baculovirus infected Hi-5 cells using biotinylated-Ahx-KKARFSRFAGSSPSQASFAEPG peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 468.46, ALogP 3.46, HBA 7, HBD 1, PSA 103.18, QED 0.63
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cc(Cl)cc(Cl)c4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: UFQUPRGDAQRBJS-GRXQJBFDSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 504.33, ALogP 1.98, HBA 10, HBD 4, PSA 153.34, QED 0.33
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1)C(=O)O
InChIKey: PLCOKOSOHPDJRV-BHVANESWSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 695.71, ALogP 7.89, HBA 8, HBD 3, PSA 154.61, QED 0.05
Compound (SMILES): N#Cc1ccc(N(CCc2ccc(O)c(F)c2)n2cnnc2)cc1
InChIKey: YVUHEXZVFRHECT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 0.4102 nM (pChEMBL 9.390000343322754)
Descriptors: MW 323.33, ALogP 2.51, HBA 6, HBD 1, PSA 77.97, QED 0.78
Compound (SMILES): O=C(O)C1(c2cccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3)c2)CC1
InChIKey: GFQRXOXNBQDNBC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 520.41, ALogP 7.89, HBA 4, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1ccccc1
InChIKey: ARYPQIKXZXEOBL-KRWDZBQOSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 341.44, ALogP 2.97, HBA 5, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2O[C@]2([C@H](C)[C@H]2CC(CO)=C(C)C(=O)O2)[C@@]2(C)CCC3C(C[C@@H](O)[C@@]4(O)CC=CC(=O)[C@]34C)[C@@]12O
InChIKey: VNEYTLXAFWQLRK-PCKJNAAASA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Binding affinity to GLUT1 (unknown origin) assessed as dissociation constant at 800 uM by MST assay
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 560.64, ALogP 1.12, HBA 10, HBD 4, PSA 163.12, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Oc1ccc(F)cc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: NAQVFTHUFHJOPN-QRFRQXIXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 479.55, ALogP 2.33, HBA 6, HBD 3, PSA 122.83, QED 0.4
Compound (SMILES): Nc1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
InChIKey: YVGKLLQPYFPQLP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse BMDM cells assessed as reduction in IL-1beta production
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 371.46, ALogP 2.76, HBA 4, HBD 3, PSA 101.29, QED 0.72
Compound (SMILES): c1ccc(CCCN2CCC3(CCN(CCc4ccccc4)C3)C2)cc1
InChIKey: IPFFMUWQPJRVGN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from rat liver homogenate S1R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 348.53, ALogP 4.26, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): C[C@@H](CC(=O)O)c1ccc(OCc2ccc3c(-c4cc(F)c(O)c(F)c4)nn(C4CCCC4)c3c2)cc1
InChIKey: DFPJBRPMDMWTAD-KRWDZBQOSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at human CMKLR1 expressed in CHO-K1 cells co-expressing Galpha-16 assessed as change in intracellular calcium concentration incubated for 30 mins in presence of chemerin-9 by FLIPR calcium 5 assay
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 506.55, ALogP 6.96, HBA 5, HBD 2, PSA 84.58, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@H](C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)OP(=O)(O)O
InChIKey: PTUOLCYCLNKZCZ-CWXBSWOFSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Gst-tagged human Pin1 assessed as inhibition constant by Western blot analysis
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 1376.56
Compound (SMILES): CCNc1nc2c(C(C)C)nn(CC(=O)Nc3ccc4nncn4c3)c(=O)c2s1
InChIKey: WMPFEPQZHBOCQE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in IL-1beta production preincubated for 30 mins followed by LPS addition measured after 6 hrs
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 412.48, ALogP 2.09, HBA 10, HBD 2, PSA 119.1, QED 0.5
Compound (SMILES): Br.CC[N+](CC)(CCCCCn1c(=O)cc(C)n(CCCn2c(C)cc(=O)n(C)c2=O)c1=O)Cc1ccccc1[N+](=O)[O-]
InChIKey: SNGHDEVJWLTUOR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Perkin elmer based spectrophotometer analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 583.71, ALogP 2.71, HBA 10, HBD 0, PSA 131.14, QED 0.12
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)N1Cc2ccccc2C1=O)C(=O)O
InChIKey: XFBIRTGDUSFISP-BTYIYWSLSA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34741
Assay: Inhibition of full length N-terminal GST-tagged human syntenin-1 expressed in Escherichia coli ER2566/syndecan2 (unknown origin) interaction incubated for 16 hrs by HTRF assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 402.45, ALogP 3, HBA 3, HBD 2, PSA 86.71, QED 0.66
Compound (SMILES): CONC(=O)c1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: MVAQSYPQKDUEBC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase using DNA/RNA as substrate incubated for 40 mins by Pico-green dye based spectrofluorometric analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 490.52, ALogP 5.33, HBA 8, HBD 2, PSA 132.95, QED 0.33
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(C3CCCCC3)c[nH]c12
InChIKey: WBCNIAOAPQJUPC-QJKPNLTQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 567.73, ALogP 5.28, HBA 5, HBD 4, PSA 97.82, QED 0.34
Compound (SMILES): Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=N[C@H]2CC(=O)Nc1ccc(/C=C/C(=O)NO)cc1
InChIKey: LKAMTKNMOBTRGF-NWMLYGLHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 561.43, ALogP 5.32, HBA 7, HBD 3, PSA 121.5, QED 0.17
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2ccc(OC)cc2C)cc1
InChIKey: BIMADGDPSWIXKE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 308.38, ALogP 4.25, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): Cc1ccc(-c2cc3[nH]cc(C(=O)N4CCC(CN)CC4)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: RIZQTNNQZPSBEB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 448.57, ALogP 5.49, HBA 3, HBD 2, PSA 85.91, QED 0.43
Compound (SMILES): Cl.Clc1cccc(CNc2ccnc(N3CCNCC3)c2)c1
InChIKey: DCPKMIFPCPODRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT-6 receptor expressed in HEK293 cell membranes assessed as inhibition constant measured after 1 hr by microplate reader analysis
Measurement: Ki = 5448 nM (pChEMBL 5.260000228881836)
Descriptors: MW 302.81, ALogP 2.76, HBA 4, HBD 2, PSA 40.19, QED 0.91
Compound (SMILES): O=C(CCc1cccc2ccccc12)c1ccc[n+]([O-])c1
InChIKey: AEMXAVNVAOMLRO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 277.32, ALogP 3.29, HBA 2, HBD 0, PSA 44.01, QED 0.42