lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(Cc4cc(F)ccc4F)CC3)nc12
InChIKey: KEEWNRZJJWZGPB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChe using acetylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 12620 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.52, ALogP 4.03, HBA 5, HBD 1, PSA 48.47, QED 0.64
Compound (SMILES): OC[C@@H]1Cc2cc(Cl)ccc2[C@H](c2cc(F)cc(Cl)c2)N1
InChIKey: IJMATIHLNDUMEG-HOCLYGCPSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 326.2, ALogP 3.73, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): C[C@@H]1CNCCN1c1nc(Nc2cc(C(C)(C)C)[nH]n2)c2cccc(F)c2n1
InChIKey: DXXCCODWEPMLLB-GFCCVEGCSA-N
Target: Spastin (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q8I0P1
Assay: Inhibition of wild-type Drosophila melanogaster Spastin (209 to 758 residues) in presence of ATP by NADH-coupled fluorescence assay
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 383.48, ALogP 3.33, HBA 6, HBD 3, PSA 81.76, QED 0.64
Compound (SMILES): O=C(NCc1ccc(-c2ccccc2)cc1)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIKey: NMQBNZUYFOPIAV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 35120 nM (pChEMBL 4.449999809265137)
Descriptors: MW 465.94, ALogP 5.64, HBA 4, HBD 1, PSA 63.99, QED 0.37
Compound (SMILES): CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3cnccc3Cl)cc2F)c1=O
InChIKey: UABCSGOCEKOZQA-VIFPVBQESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His fused human DHODH expressed in Escherichia coli using DHO as substrate by DCIP absorbance based colorimetry assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 504.83, ALogP 2.71, HBA 9, HBD 2, PSA 124.16, QED 0.47
Compound (SMILES): CC(C)Nc1ccc(-c2cc(N)cc([N+](=O)[O-])c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: OLHRXJYWHVCZLL-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of TF/VIIA complex (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 477.53, ALogP 2.43, HBA 8, HBD 5, PSA 182.16, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OIZCCSOKPCEDQA-QFOROZRWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 785.94, ALogP 0.7, HBA 9, HBD 7, PSA 235.28, QED 0.08
Compound (SMILES): COc1ccccc1NC(=O)N1CCC[C@H]1c1nc(-c2ccc(F)cc2)cs1
InChIKey: VNOLKAWELVICHM-SFHVURJKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced Ca2+ influx incubated for 30 mins by FLIPR method
Measurement: IC50 = 5.71 nM (pChEMBL 8.239999771118164)
Descriptors: MW 397.48, ALogP 5.33, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)[C@@H]1SC[C@H]2C(=O)N(CCCNC(=N)N)C(=O)N21
InChIKey: OUOWHRBPNJRHJY-LNLFQRSKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation preincubated for 15 mins followed by A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.6, ALogP 1.91, HBA 6, HBD 4, PSA 140.85, QED 0.17
Compound (SMILES): COc1cc(-c2nc(SCc3ccccc3Cl)[nH]c(=O)c2C#N)cc(O)c1OC
InChIKey: SKOZGSXFRXEISO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using FAM-labeled JQ-1 as fluorescent substrate assessed as inhibition constant incubated for 30 mins by competitive fluorescence polarization method
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 429.89, ALogP 3.98, HBA 7, HBD 2, PSA 108.23, QED 0.45
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: STFZCQCCFVPNQE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 467.57, ALogP 4.46, HBA 4, HBD 3, PSA 90.12, QED 0.39
Compound (SMILES): O=c1n(CCCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccn12
InChIKey: HPCHKTZCFMXPGM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human full length D2L receptor expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 447.51, ALogP 3.9, HBA 6, HBD 0, PSA 45.78, QED 0.49
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: AKUIFYOZECGECY-CXUHLZMHSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 using fluorogenic Benzyl-Lys(Succinyl)-AMC as substrate incubated for 2 hrs measured by fluoroscence based microplate reader method
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 451.36, ALogP 5.08, HBA 5, HBD 2, PSA 127.12, QED 0.41
Compound (SMILES): Cc1c([C@@H](C)Nc2n[nH]c(=O)c3ccc(N4CCNCC4)cc23)cccc1C(F)(F)F
InChIKey: IZBHPSUWLVVZOB-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 431.46, ALogP 3.83, HBA 5, HBD 3, PSA 73.05, QED 0.59
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)N[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@H](CO)[C@@H](OC(=O)CCC(=O)O)[C@@H]1OC(=O)CCCCCC/C=C\CCCCCCCC
InChIKey: UUAYRSVJUHPLJI-YNMOARNQSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of LPS-stimulated TLR4 activation in HEK-Blue-hTLR4 cells assessed as reduction in SEAP release preincubated for 15 mins followed by LPS stimulation and measured after 16 hrs by microplate reader assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 880.17, ALogP 9.58, HBA 11, HBD 4, PSA 212.06, QED 0.02
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)c2oc3c(OC)c(O)ccc3c2C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)NCCCCC(NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)c2oc3c(OC)c(OC)ccc3c2C)C(C)C)C(N)=O)C(C)C)cc1
InChIKey: MERSKJOGNKRFGK-KUYFRHPFSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by DELFIA assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 3176.45
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1cccc(Oc2ccccc2)c1)C(C)C)C(=O)OCC
InChIKey: HUXWOEWIHRYUOT-QEALHERHSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human human NOD2 expressed in HEK-Blue NOD2 reporter cells by colorimetry based SEAP assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 581.67, ALogP 3.14, HBA 8, HBD 3, PSA 149.13, QED 0.2
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(OCCNCC2COc3ccccc3O2)cc1.Cl
InChIKey: ZLVODBUBXKSGHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 1.75, HBA 6, HBD 1, PSA 77.1, QED 0.69
Compound (SMILES): CCC1(CC)CC(=O)N([C@@H]2CCOc3ccc(C(=O)N[C@H]4CCS(=O)(=O)c5ccccc54)cc32)C(=N)N1
InChIKey: HRWUWCOIOZJWDO-LEWJYISDSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of Plasmodium falciparum 3D7 HA-glms-tagged PMX using DABCYL-HSFIQEGKEE-EDANS as substrate measured after 2 hrs by FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 524.64, ALogP 3.47, HBA 6, HBD 3, PSA 128.66, QED 0.55
Compound (SMILES): COc1cc(N2CCC(N3CCCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3c(c2P(C)(C)=O)OCCO3)n1
InChIKey: PBHWSOJNQJWVFM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del18/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 714.65, ALogP 5.67, HBA 11, HBD 2, PSA 104.32, QED 0.28
Compound (SMILES): CC(C)CC(C(=O)NC(c1noc(Sc2ccccc2)n1)C(C)(C)C)C(O)C(=O)NO
InChIKey: YMJALRCNJXEVAZ-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP-12 by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 450.56, ALogP 2.95, HBA 8, HBD 4, PSA 137.58, QED 0.34
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNC3C(C(N)=O)C(c4ccc(Oc5ccccc5)cc4)=NN32)CC1
InChIKey: PZWSKESWDIFAFK-MUKMJDFVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 473.58, ALogP 2.71, HBA 6, HBD 2, PSA 100.26, QED 0.63
Compound (SMILES): CCc1cccc(CC)c1-n1c(-c2ccn(C)n2)nc(=O)c(C(=O)N2CCC(c3c(F)cccc3F)C2)c1O
InChIKey: UQYSCZIGHCEIEX-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production incubated for 60 mins by fluorescence based analysis
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 533.58, ALogP 4.37, HBA 7, HBD 1, PSA 93.25, QED 0.4
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cn1
InChIKey: KSFBTXFGJBGOLZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Anti-androgenic activity at androgen receptor (unknown origin) expressed in HEK293 cells by BRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 606.66, ALogP 6.45, HBA 7, HBD 2, PSA 115.35, QED 0.2
Compound (SMILES): CC1C(=O)c2cc(O)c3c(c2C(O)C1O)C(=O)c1cccc(O)c1-3
InChIKey: PLKATXVLQJQTSA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY33
Assay: Competitive inhibition of DPP3 (unknown origin) using Arg-Arg-2-naphthylamide as substrate
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 326.3, ALogP 1.54, HBA 6, HBD 4, PSA 115.06, QED 0.5
Compound (SMILES): O=C(NO)c1ccc(CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: SFMNWYGDIXMZNK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in human HEK-293T cells using fluorescent peptide Ac-KGLGK(Ac)-MCA as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by fluorogenic assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 429.56, ALogP 4.15, HBA 4, HBD 2, PSA 55.81, QED 0.42
Compound (SMILES): CC(C)C[C@H](N)COc1ccc(-c2ccnc(N)c2)cc1
InChIKey: HGZGKSHJUJYNQM-HNNXBMFYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 285.39, ALogP 3.08, HBA 4, HBD 2, PSA 74.16, QED 0.86
Compound (SMILES): O=[N+]([O-])c1ccc2nc3c(c(N4CCOCC4)c2c1)CCCC3
InChIKey: VTKIALXGDMRVEJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of C-terminal 6His-tagged human recombinant AChE (32 to 614 residues) expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1217 nM (pChEMBL 5.920000076293945)
Descriptors: MW 313.36, ALogP 2.86, HBA 5, HBD 0, PSA 68.5, QED 0.63
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cccc(C#Cc4cnc5cccnn45)c3)cc(C(F)(F)F)c2)cn1
InChIKey: IEFHPGPMLKODKU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 cytoplasmic domain expressed in baculovirus expression system using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 486.46, ALogP 4.89, HBA 6, HBD 1, PSA 77.11, QED 0.37
Compound (SMILES): CC[N+](C)(CC)[C@H]1C[C@H]1Oc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: XDAOTPVLMHRNED-NHIHCTNCSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in SH-SY5Y cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [125I]alpha-bungarotoxin by beta liquid scintilation analysis
Measurement: Ki = 567 nM (pChEMBL 6.25)
Descriptors: MW 322.47, ALogP 4.86, HBA 1, HBD 0, PSA 9.23, QED 0.52
Compound (SMILES): CC(C)(C)CNC(=S)Nc1ccc2c(c1)CCN2Cc1ccc(O)cc1
InChIKey: DAMNZJYASCYSJJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 369.53, ALogP 4.29, HBA 3, HBD 3, PSA 47.53, QED 0.7
Compound (SMILES): O=C(Nc1nc2cccc([C@H]3CCC4(CCN(C(=O)[C@@H]5CC5(F)F)CC4)C3)n2n1)C1CC1
InChIKey: QEDMOQUVDLNINX-HOTGVXAUSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 443.5, ALogP 3.61, HBA 5, HBD 1, PSA 79.6, QED 0.78
Compound (SMILES): CC(C)CCCC(C)CCOc1ccc(C2SCC(=O)N2Cc2ccccc2)cc1
InChIKey: KKZINFHFSSBRJM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human TDP1 measured by real-time oligonucleotide biosensor assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 425.64, ALogP 6.69, HBA 3, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): COc1cc(N2CCC(N3CC[C@H](N(C)C)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3c(c2P(C)(C)=O)OCCO3)n1
InChIKey: YTHAAZWDGBTJIN-QHCPKHFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del18/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 714.65, ALogP 5.67, HBA 11, HBD 2, PSA 104.32, QED 0.27
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)[C@H]2CC[C@H](c3ccncc3)C[C@H]2C)c1
InChIKey: HMILURVWXSNJDE-IIZJSDIPSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) expressed in baculovirus infected Sf9 cells using S6K as substrate incubated for 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 352.48, ALogP 4.49, HBA 3, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): O=C(O)C1CN(Cc2ccc(C3=NOC(c4ccc(O)cc4)C3)cc2)C1
InChIKey: QRCYJPJDPYKBIR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.39, ALogP 2.77, HBA 5, HBD 2, PSA 82.36, QED 0.86
Compound (SMILES): COc1cc(Cn2cnc3cc(-c4nnc(N)s4)ccc32)ccc1OCCCN1CCCCC1
InChIKey: VXNMURILOSNNJI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of recombinant human isoQC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 478.62, ALogP 4.45, HBA 9, HBD 1, PSA 91.32, QED 0.36
Compound (SMILES): Nc1nc(Nc2ccc(CNC(=O)CCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: LRBWOQPOKMXZHT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) measured by FRET assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 725.81, ALogP 3.81, HBA 12, HBD 5, PSA 202.15, QED 0.1
Compound (SMILES): Cc1ccccc1Sc1ncc(N2CCC(C)(N)CC2)nc1N
InChIKey: PSEHOEBXBRQWEZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP and 2p-IRS1 peptide as substrates preincubated for 1 hr and followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 1797 nM (pChEMBL 5.75)
Descriptors: MW 329.47, ALogP 2.84, HBA 6, HBD 2, PSA 81.06, QED 0.9
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(Cc1nc3c(C(N)=O)cccc3[nH]1)C(=O)N2
InChIKey: FMSBJUGTJUGWQX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using biotinylated NAD+ as substrate by microplate reader method
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 492.54, ALogP 5.07, HBA 5, HBD 3, PSA 130.14, QED 0.32
Compound (SMILES): Cc1ccc2c(c1)C(N)C(C)(C)CO2
InChIKey: PEBQLQPWCPCWDX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE using S-butyrylthiocholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 191.27, ALogP 2.41, HBA 2, HBD 1, PSA 35.25, QED 0.68
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCNCC4)cc3n2)c(OC)c1
InChIKey: CWMNJPJXUGZCBE-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 338.41, ALogP 2.43, HBA 6, HBD 1, PSA 51.03, QED 0.79
Compound (SMILES): O=C1CC(OCCCCCSC(=S)N2CCCCC2)Oc2ccccc21
InChIKey: IEJLTGOPKTYNEC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate and measured upto 180 sec by DTNB based Ellman's method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 393.57, ALogP 4.67, HBA 5, HBD 0, PSA 38.77, QED 0.5
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)CNC(=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(C)(C)N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCCCCCCCCCC(=O)NCCOCCOCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C
InChIKey: VDXMEYINUFZQNZ-INKCOVAQSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of GLP-1 receptor (unknown origin) expressed in CHO-K1 cells assessed as increase in cAMP accumulation by time-resolved fluorescence resonance energy transfer immunoassay
Measurement: EC50 = 157.9 pmol/L (pChEMBL 9.802000045776367)
Descriptors: MW 4541.27
Compound (SMILES): N#Cc1ccc(-n2nc(C(=O)O)cc2O)cc1
InChIKey: RGHZDRQOMMAQRO-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 229.19, ALogP 1.15, HBA 5, HBD 2, PSA 99.14, QED 0.8
Compound (SMILES): COc1ccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: NNWKRTWKYDLFJC-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 426.52, ALogP 4.31, HBA 5, HBD 2, PSA 84.41, QED 0.37
Compound (SMILES): CC(C)c1ccc(Cn2cc(-c3cc(-c4ccc(Br)cc4)nc(N)n3)c3ccccc32)cc1
InChIKey: ZYDPMGJUGLYACC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) incubated for 1 hr by Z-lyte kinase assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 497.44, ALogP 7.28, HBA 4, HBD 1, PSA 56.73, QED 0.28
Compound (SMILES): CC1(N)CCN(c2cnc(-c3ccc(C#N)cc3)c(N)n2)CC1
InChIKey: HSEKOUCHDKFTQZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP and 2p-IRS1 peptide as substrates preincubated for 1 hr and followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 14840 nM (pChEMBL 4.829999923706055)
Descriptors: MW 308.39, ALogP 1.92, HBA 6, HBD 2, PSA 104.85, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3ccccc23)c1
InChIKey: LIDMFHVHDPNICD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 3772 nM (pChEMBL 5.420000076293945)
Descriptors: MW 471.46, ALogP 4.82, HBA 4, HBD 2, PSA 102.15, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CC[C@@H](C(=O)N2CCCCCC2)c2ccccc2)CC1
InChIKey: JUAVWMUCGPXXJV-XMMPIXPASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 435.61, ALogP 4.39, HBA 4, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1cccc(F)c1
InChIKey: MUMYRQZFFNIKJS-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 390.46, ALogP 2.96, HBA 5, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(C)=O)cc1
InChIKey: JVRNNDPMTJKBTF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 249.31, ALogP 0.97, HBA 3, HBD 3, PSA 70.23, QED 0.52
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)cc3)n2)cc(OC)c1OC
InChIKey: AJDJSFFTJNNUFB-UHFFFAOYSA-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 system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 10530 nM (pChEMBL 4.980000019073486)
Descriptors: MW 608.68, ALogP 6.15, HBA 9, HBD 3, PSA 141.87, QED 0.13
Compound (SMILES): Cn1c(-c2ccc(B(O)O)cc2)nc2ccccc21
InChIKey: DVHDXLMKJCKBOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 252.08
Compound (SMILES): COc1ccc(CNC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: QMCHOYKMLMEEJL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 568.68, ALogP 2.71, HBA 9, HBD 2, PSA 142.61, QED 0.21
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3ccccc3)n2)cc1
InChIKey: XHHBBJMYKSTGHD-MYDTUXCISA-N
Target: Probable JmjC domain-containing histone demethylation protein 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q15652
Assay: Binding affinity to CM7 sensor chip immobilized partial-length JMJD1C (2274 to 2498 residues) (unknown origin) expressed in Escherichia coli assessed as dissociation constant incubated for 60 secs by SPR analysis
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 495.56, ALogP 2.03, HBA 8, HBD 3, PSA 131.54, QED 0.45
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JUOKIFQCAPGRNU-PFCIVCCVSA-N
Target: Baculoviral IAP repeat-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CA5
Assay: Antagonist activity at N-terminal His-tagged wild type ML-IAP BIR domain (63 to 179 residues) (unknown origin) expressed in Escherichia coli BL21 using AVPIAQKSEK-biotinylated peptide as substrate incubated for 2 hrs by DELFIA assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 710.79, ALogP 0.34, HBA 9, HBD 5, PSA 206.1, QED 0.15
Compound (SMILES): CCCCc1nc2cc(-c3ccccc3)c(C=O)nc2n1CCCN1CCC(c2cccc(NC(=O)C(C)C)c2)CC1
InChIKey: GMCGVFZGCFVHRD-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells assessed as reduction in alphabeta-MeATP-induced intracellular Ca2+ influx pretreated with compound followed by alphabeta-MeATP addition and measured by Fluo-4 dye fluorescence analysis
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 565.76, ALogP 7.12, HBA 6, HBD 1, PSA 80.12, QED 0.19
Compound (SMILES): CCCc1nc(C(N)CC(C)C)nc2ccc(-c3cnco3)cc12
InChIKey: JFMIVGZVXAYZIQ-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant human GST-Xa-tagged-AAK1 (30 to 330 residues) using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 324.43, ALogP 4.28, HBA 5, HBD 1, PSA 77.83, QED 0.73
Compound (SMILES): COc1ccc(Cn2c(C(=O)O)c(CNCc3cccc(O)c3)c3ccc(C(C)C)cc32)cc1
InChIKey: CWHGWUKAYKMNAR-UHFFFAOYSA-N
Target: 14-3-3 protein eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q04917
Assay: Binding affinity to 14-3-3 eta (unknown origin) assessed as dissociation constant by biolayer interferometry assay
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 458.56, ALogP 5.52, HBA 5, HBD 3, PSA 83.72, QED 0.31
Compound (SMILES): N#Cc1cn(Cc2cccc(Cl)c2)c2ccc(NC(=O)c3cc(=O)[nH]cn3)cc12
InChIKey: RNHDYZYATCEWMB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 403.83, ALogP 3.55, HBA 5, HBD 2, PSA 103.57, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccccc1NCCC(=O)c1ccc2ccccc2c1
InChIKey: QJXJAZDQYJAZAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6459 nM (pChEMBL 5.190000057220459)
Descriptors: MW 354.43, ALogP 3.17, HBA 4, HBD 2, PSA 89.26, QED 0.67
Compound (SMILES): Cc1cc(F)cc(-c2cncc(-c3nc4c(Cl)cccc4[nH]3)c2N2CC(CN)C2)c1
InChIKey: QDYFGLZWIUQYJS-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 421.91, ALogP 4.79, HBA 4, HBD 2, PSA 70.83, QED 0.5
Compound (SMILES): CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)c(CCC#N)c4)c3n2)C1
InChIKey: ZUQHBSOKKLDILZ-PUAOIOHZSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 580.52, ALogP 4.58, HBA 10, HBD 2, PSA 134.3, QED 0.32
Compound (SMILES): Cc1cnc(NC2CCOCC2)nc1Oc1ccc(NC(=O)NC2CCN(c3nnc(-c4ccnn4C)c(C)c3C)CC2)cc1
InChIKey: QKIRTBZHSZSQET-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO in mouse 3T3/HH FlashII-7 cells incubated for 36 hrs in presence of SHH by Gli-luciferase reporter assay
Measurement: IC50 = 149.65 nM (pChEMBL 6.829999923706055)
Descriptors: MW 612.74, ALogP 4.77, HBA 11, HBD 3, PSA 144.24, QED 0.25
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CN1CCC(OCc2cccc(C(F)(F)F)c2)CC1
InChIKey: AQUFNTHIVYHWCM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 440.89, ALogP 5.29, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCN(C)CC3)nc2)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)[C@H]1CC[C@H](N(C)C)CC1
InChIKey: UTYGYPWGEYATDR-UEOVJWFCSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 636.89, ALogP 5.66, HBA 8, HBD 2, PSA 83.63, QED 0.23
Compound (SMILES): Cc1ccc([C@@]2(CO)NC[C@H](O)[C@H]2O)cc1
InChIKey: WUIYGFLHCAIEJT-QJPTWQEYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase assessed as release of D-glucose using maltose as substrate by colorimetric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 223.27, ALogP -0.49, HBA 4, HBD 4, PSA 72.72, QED 0.55
Compound (SMILES): O=C(NCCc1ccc(O)cc1)c1ccccc1Nc1ccccc1
InChIKey: XHELWWLNKWASPL-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human COX-2 assessed as by fluorescence based microplate reader assay
Measurement: IC50 = 12640 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.4, ALogP 4.11, HBA 3, HBD 3, PSA 61.36, QED 0.64
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3cccc(C(F)(F)F)c3)n2C)n(CC)c1=O
InChIKey: NUIFAKZQWNPAII-MDZDMXLPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 392.38, ALogP 3.13, HBA 6, HBD 0, PSA 61.82, QED 0.69
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(F)cn2)cc1Nc1cccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1OC
InChIKey: LMUWUEFLGNSCHX-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFNalpha induced STAT3 phosphorylation incubated for 24 hrs by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 584.61, ALogP 4.35, HBA 9, HBD 4, PSA 150.47, QED 0.23
Compound (SMILES): CCc1c(-c2csc(CCNC)n2)[nH]c(C)c1C(C)=O
InChIKey: UTWAWNDFTMJUGN-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 109200 nM (pChEMBL 3.9600000381469727)
Descriptors: MW 291.42, ALogP 2.97, HBA 4, HBD 2, PSA 57.78, QED 0.8
Compound (SMILES): O=C(OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1)c1ccc(O)cc1
InChIKey: LLYSUARRIAKEKQ-KQQPGTQMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1097.37
Compound (SMILES): CC1(C)c2cc(OCCN3CCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CCC4)ccn3)ccc21
InChIKey: IYYCEJNOEXGZEZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 576.69, ALogP 5.99, HBA 7, HBD 0, PSA 74.03, QED 0.25
Compound (SMILES): CC(=O)N[C@H]1[C@H](OC2CCCCC2)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
InChIKey: MYQHCKRTHGRGJZ-YGIVDECYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Binding affinity to TLR4 in human THP-1 monocytes after 48 hrs by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1319.33
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(N[C@H]4CC5(CCN(C(=O)OCCF)CC5)c5ccccc54)ncnc32)C[C@@H]1O
InChIKey: RXSJIXNVHKQDSE-JWWGGVBKSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 604.67, ALogP 1.75, HBA 12, HBD 3, PSA 187.68, QED 0.34
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(CN2CCC[C@H](O[C@H](CO)c3cc(Cl)cc(Cl)c3)[C@@H]2c2ccccc2)cc1
InChIKey: SNIHLGMMTXLIKN-IARZGTGTSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 577.53, ALogP 5.27, HBA 6, HBD 2, PSA 95.94, QED 0.36
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3ccc(-c4ccc(C#N)cc4)c(F)c3)c2=O)n[nH]c1=O
InChIKey: GHGMWWQTPFHAEV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 485.4, ALogP 3.81, HBA 7, HBD 1, PSA 105.7, QED 0.43
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C/c2ccc(Br)cc2)C1=O
InChIKey: YZXSZFJZFHSKAG-WEVVVXLNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 342.17, ALogP 2.57, HBA 4, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): Cc1cnc(N2CCN(CCCc3nc4c(Cl)cccc4c(=O)[nH]3)CC2)n1C
InChIKey: HVYNZDGGVRBTFE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant N-terminal 6His-6Lys-TEV tagged PARP1 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 400.91, ALogP 2.37, HBA 6, HBD 1, PSA 70.05, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cc2c(cc1OCCNC(=O)CN(C)C)NCN=C2Nc1ccc(Br)cc1F
InChIKey: RMZISWVBRKVMOJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 533.4, ALogP 3.01, HBA 7, HBD 4, PSA 107.09, QED 0.29
Compound (SMILES): C/C(=N/NC(=O)Nc1ccc(S(C)(=O)=O)cc1)c1ccc(O)cc1
InChIKey: KWCOCDJLIFAVGC-WQRHYEAKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 347.4, ALogP 2.34, HBA 5, HBD 3, PSA 107.86, QED 0.58
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3CCc1ccccc1
InChIKey: NLZBAGXQFYPCHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 292.38, ALogP 3.69, HBA 2, HBD 3, PSA 48.05, QED 0.69
Compound (SMILES): CN1CC[C@H](n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(C)ccc4n3)cn2)[C@H](F)C1
InChIKey: PJQPSGZYLYTMQG-ZBFHGGJFSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant IRAK4 assessed as unphosphorylated KKARFSRFAGSSPSQSSMVAR peptide substrate measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 426.5, ALogP 2.45, HBA 9, HBD 2, PSA 92.9, QED 0.65
Compound (SMILES): COc1cccc(C(=O)Nc2cccc([C@]3(C)O[C@@H]4N5[C@H](CO[C@H]53)O[C@@]4(C)c3cccc(NC(=O)c4ccccc4)c3)c2)c1
InChIKey: KWZATPHLNBHNFW-VYKSXFOXSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 7.66 nM (pChEMBL 8.119999885559082)
Descriptors: MW 591.66, ALogP 5.7, HBA 7, HBD 2, PSA 98.36, QED 0.28
Compound (SMILES): COc1ccc(C(=O)Cc2ncc(C(=O)N(C)CCCOc3ccc(OC)c(OC)c3)cn2)cc1
InChIKey: LEXCASURBOWUBQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 479.53, ALogP 3.47, HBA 8, HBD 0, PSA 100.08, QED 0.29
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)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)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)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: VWGUDCZFROGMQD-KAQYDFQUSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 incubated for 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 3249.68
Compound (SMILES): CCc1cc(=O)n2nc(NCCCN3CCN(C(=O)OC(C)(C)C)CC3)sc2n1
InChIKey: MMDCWCSFXQAKSC-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of human ACKR3 overexpressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 422.56, ALogP 2.07, HBA 9, HBD 1, PSA 92.07, QED 0.71
Compound (SMILES): Cc1cnc(Cl)nc1-n1ccc2ncccc21
InChIKey: GTNQQIXFVOPSLF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to 802 residues) (unknown origin) expressed in HEK293 cells using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 244.69, ALogP 2.78, HBA 4, HBD 0, PSA 43.6, QED 0.62
Compound (SMILES): Cc1noc(C)c1-c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(=O)[nH]c(C)c3[nH]ccc13)CC2
InChIKey: YMKRZLAAOHUFQC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: EZH2 enzymatic activity: Ten-point dose-response curves for a subset of compounds shown in Table 1 were determined using a Transcreener® EPIGEN Methyltransferase HTS assay using purified EZH2 enzyme (BellBrook Labs). In this assay, the S-adenosylhomocysteine (SAH) generated by the transfer of the methyl group from S-adenosyl methionine (SAM) to purified histone 3.3 protein by EZH2 is enzymatically converted to AMP, which is detected using a fluorescence polarization readout.Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 15% DMSO. The initial starting concentration for the serial dilutions of each compound was 1.0 μM. Control samples lacking compound, EZH2 enzyme or various reaction components also were prepared and processed in parallel with compound test samples. A panel of dilutions of SAH/SAM also was prepared as a standard curve to ensure the linearity of the assay.An aliquot of each serial dilution of test compound was added to deep 384 well plate containing 5 mg/ml purified EZH2 enzyme (Reaction Biology) in a 15 microliter reaction volume. The plate was pre-incubated at room temperature for 15 min to which 4 μM SAM and 6 mg/ml of full length histone 3.3 protein were added to initiate the enzymatic reaction. The reaction mixture was incubated at 30° C. for three hours during which the SAH produced from the methylation reaction is enzymatically converted to AMP. The reaction was stopped by quenching and a detector buffer containing the coupling enzymes, fluorescent indicator and AMP antibody was added to each well. After 1 hr, the resulting fluorescent output of the assay was read on Tecan Safire2 instrument according to the manufacturer's instructions.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 471.34, ALogP 4.94, HBA 4, HBD 2, PSA 94.99, QED 0.44
Compound (SMILES): Fc1ccccc1-c1nnn2c1CO[C@@H]1CN(CC3CCOCC3)C[C@H]12
InChIKey: JTNPZSRQQTYVNX-SJLPKXTDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 358.42, ALogP 2.27, HBA 6, HBD 0, PSA 52.41, QED 0.84
Compound (SMILES): Cn1nccc1-c1cnn(C(CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIKey: DMOBSIYHBZREAR-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIa assessed as inhibition constant using 5FAM-Lys.Leu-Thr-Arg-Ala-Glu-Thr-Val-Lys(5Tamra)-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 505.95, ALogP 3.74, HBA 9, HBD 0, PSA 106.18, QED 0.25
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(OCC2CC2)c1
InChIKey: HTSVDLHGHLHNGL-VOTSOKGWSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 in HEK-Blue hTLR2 cells assessed as inhibition of Pam3CSK4-induced receptor activation preincubated with Pam3CSK4 followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 219.24, ALogP 2.72, HBA 3, HBD 0, PSA 52.37, QED 0.56