lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)N2CCCC(c3cc(C)nc4ncnn34)C2)cc1C
InChIKey: VSEBQNKGBAFSQB-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by IMAP assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 365.44, ALogP 2.77, HBA 6, HBD 0, PSA 72.62, QED 0.71
Compound (SMILES): COc1cc(-c2ccc(C#N)c(F)c2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21
InChIKey: VCWUUDSAJRXLBJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential yielding 20 to 50% inactivation measured after 3 to 5 mins by patchXpress electrophysiology assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 534.5, ALogP 4.6, HBA 8, HBD 1, PSA 127.22, QED 0.34
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)c3ccccc3[N+](=O)[O-])n2)c1
InChIKey: GSBCGJUHQGCIQK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 10 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 416.4, ALogP 3.5, HBA 8, HBD 1, PSA 125.07, QED 0.38
Compound (SMILES): Cn1c(/C=C2\SC(=S)NC2=O)cc2sccc21
InChIKey: KODXSOUJVHJCNY-UITAMQMPSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 280.4, ALogP 2.73, HBA 5, HBD 1, PSA 34.03, QED 0.64
Compound (SMILES): CC(C)(C)NC(=O)c1cc2ccccc2n1CCCCCO
InChIKey: LLLRUQJPTZBVPG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 302.42, ALogP 3.33, HBA 3, HBD 2, PSA 54.26, QED 0.8
Compound (SMILES): Cc1sc2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c2c1C
InChIKey: IMNBESNVXUNSNW-JOCQHMNTSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 304.46, ALogP 3.59, HBA 5, HBD 1, PSA 41.05, QED 0.94
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: PODYQLHNAGCBNA-FZIBMIESSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 991.25, ALogP -0.38, HBA 13, HBD 10, PSA 330.42, QED 0.09
Compound (SMILES): NCc1cccc(O)c1
InChIKey: JNZYADHPGVZMQK-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of full length human C-terminal 6-His-tagged ATXbeta using FS-3 as substrate preincubated for 20 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1258925.41 nM (pChEMBL 2.9000000953674316)
Descriptors: MW 123.16, ALogP 0.85, HBA 2, HBD 2, PSA 46.25, QED 0.58
Compound (SMILES): OCc1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: BTAOEXDWHQLZHX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 328.38, ALogP 3.93, HBA 5, HBD 2, PSA 70.93, QED 0.59
Compound (SMILES): COc1ccc(OC)c(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)c1
InChIKey: TXHGXJGNQUMSBD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced VEGFR2 phosphorylation in human U251 cells preincubated for 60 mins followed by VEGF induction measured after 10 mins by ELISA
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 367.43, ALogP 3.44, HBA 7, HBD 3, PSA 112.07, QED 0.51
Compound (SMILES): CCCCc1cc(OC2CCN(CCCS(=O)(=O)NC(C)(C)C)CC2)c2ncccc2c1.Cl.Cl
InChIKey: MTEZINORAFBINC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence assay
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 461.67, ALogP 4.53, HBA 5, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): Cc1cc(Nc2nc(C(=O)N3CCC(N)CC3)nc3ccc(Cl)cc23)n[nH]1
InChIKey: UTFKJYFRHSSYPD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 385.86, ALogP 2.62, HBA 6, HBD 3, PSA 112.82, QED 0.64
Compound (SMILES): CCOC(=O)N1CCC(C)(c2cc(O)n3nc(C)c(-c4ccc([N+](=O)[O-])cc4)c3n2)CC1
InChIKey: ZZVNIQCKODXPKO-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: Agonist activity at mouse TRPC6 expressed in HEK293 cells co-expressing Gq11-PLCbeta fused M5 receptor assessed as increase in intracellular calcium level measured for 2.5 mins by Fluo-8-AM dye-based fluorescence assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 439.47, ALogP 3.83, HBA 8, HBD 1, PSA 123.1, QED 0.48
Compound (SMILES): O=C(Nc1ccc2nc(SCc3ccc(Cl)cc3)sc2c1)c1ccccc1C(=O)N1CCCCC1
InChIKey: BIVOHFPBNHLACQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Antagonist activity at HA tagged GPR35a (unknown origin) expressed in human U2OS cells co-expressing GFP-fused beta arrestin-2 assessed as inhibition of zaprinast induced effect
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.1, ALogP 7.12, HBA 5, HBD 1, PSA 62.3, QED 0.27
Compound (SMILES): Cn1ncn(-c2ccc(C(=O)N[C@@H]3CCN(c4ncc(Cl)c5c(N)noc45)C3)c(Cl)c2)c1=O
InChIKey: XRSYEDBIHQMIFZ-SNVBAGLBSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using SPECTROFLUOR F9a as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 489.32, ALogP 2, HBA 10, HBD 2, PSA 137.1, QED 0.44
Compound (SMILES): Cc1c(C#N)c(=O)oc2cc(OCc3ccc(Br)cc3Br)ccc12
InChIKey: PSULIFZEDNVGKW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 449.1, ALogP 5.08, HBA 4, HBD 0, PSA 63.23, QED 0.52
Compound (SMILES): Cc1ccc(CNC(=S)Nc2ccc(C(=O)Nc3ccccc3N)cc2)cn1
InChIKey: VVISXNJZRPDNHN-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 391.5, ALogP 3.71, HBA 4, HBD 4, PSA 92.07, QED 0.39
Compound (SMILES): Nc1cc(-c2c[nH]c3cc(Cl)ccc23)ccn1
InChIKey: IYRXLUOYVGHRDZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 2939 nM (pChEMBL 5.53000020980835)
Descriptors: MW 243.7, ALogP 3.47, HBA 2, HBD 2, PSA 54.7, QED 0.69
Compound (SMILES): O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)NCCOc1ccc2oc(=O)ccc2c1
InChIKey: TXVQNFKIVJJNQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 483.35, ALogP 5.58, HBA 5, HBD 2, PSA 80.57, QED 0.25
Compound (SMILES): O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)Nc1ccn2ncc(/C=N\O)c2c1
InChIKey: HQCCZCGQNSJNDG-YSMPRRRNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 475.38, ALogP 3.99, HBA 7, HBD 2, PSA 85.47, QED 0.31
Compound (SMILES): O=C(NCc1ccccc1)c1nc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIKey: PGLZVHMNDJVUDF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-Rho as substrate preincubated for 30 mins followed by substrate addition and subsequent incubation in dark for 3 hrs by fluorescence assay
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 441.32, ALogP 4.83, HBA 7, HBD 1, PSA 98.02, QED 0.43
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@@H](CO)c3ccccc3)cc2/C1=C/c1ccc[nH]1
InChIKey: UAOAZHODUCLNFA-SQWSFHKJSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 3376 nM (pChEMBL 5.46999979019165)
Descriptors: MW 373.41, ALogP 2.97, HBA 3, HBD 4, PSA 94.22, QED 0.52
Compound (SMILES): CCc1ccc(N2C(=O)C3CN(C)C4(C(=O)c5ccccc5C4=O)C3C2=O)cc1
InChIKey: BMWMIFFFCMWDDW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by spectrophotometric analysis
Measurement: IC50 = 44560 nM (pChEMBL 4.349999904632568)
Descriptors: MW 388.42, ALogP 2.12, HBA 5, HBD 0, PSA 74.76, QED 0.58
Compound (SMILES): Cc1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc2cn(CC(N)=O)nc12
InChIKey: MNDXGBSMZPXPFM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 410.84, ALogP 3.82, HBA 6, HBD 2, PSA 98.72, QED 0.52
Compound (SMILES): O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)coc2cc(O)cc(O)c12
InChIKey: ISQRJFLLIDGZEP-JDCPMNFLSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 432.38, ALogP 0.05, HBA 10, HBD 6, PSA 170.05, QED 0.33
Compound (SMILES): COc1n[nH]c2ncnc(NS(=O)(=O)c3cccc(Cl)c3Cl)c12
InChIKey: VXOSMMWWEUDVMB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 374.21, ALogP 2.47, HBA 6, HBD 2, PSA 109.86, QED 0.73
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)n2cc(CN3CCN(C)CC3)c3ccccc32)c1
InChIKey: HLZBIFRIMOAADV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 429.54, ALogP 2.64, HBA 7, HBD 0, PSA 64.01, QED 0.6
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4c(C)cccc4F)ccc2C)C3)ccc1C
InChIKey: JBKNSTYIJWJDBJ-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 579.64, ALogP 6.24, HBA 6, HBD 3, PSA 119.56, QED 0.22
Compound (SMILES): Cc1cc(NC2CCN(CCCCC(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIKey: VKNRUVYJGRUZEI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 584.81, ALogP 3.41, HBA 11, HBD 5, PSA 145.15, QED 0.15
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCCOc1nc2cc(C(=O)O)ccc2c2cnccc12)C(=O)O
InChIKey: RENFPHUFSZGEBY-SDHOMARFSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of ARC-1504 binding to CK2alpha (unknown origin) (1 to 335 residues) measured after 15 mins by fluorescence anisotropic method
Measurement: Kd = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 741.71, ALogP 1.55, HBA 11, HBD 8, PSA 308.81, QED 0.05
Compound (SMILES): COc1ccc2c(CN3CCN(C)CC3)cn(S(=O)(=O)c3ccc(F)cc3)c2c1
InChIKey: VVGFFFBUTNUJEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 417.51, ALogP 2.77, HBA 6, HBD 0, PSA 54.78, QED 0.64
Compound (SMILES): Cl.Oc1ccc(CCN(CCc2cccc(O)c2)CC2CC2)cc1
InChIKey: UAGAIHFDFBAWLI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 3.56 nM (pChEMBL 8.449999809265137)
Descriptors: MW 311.42, ALogP 3.6, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC#Cc4cccc(F)c4)cc3)nc2n(CCC)c1=O
InChIKey: XEXWTPIMGFBYBX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 460.51, ALogP 3.94, HBA 6, HBD 1, PSA 81.91, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)c(F)c2F)cc1
InChIKey: UHHFDMJXDRDKSQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 345.3, ALogP 2.4, HBA 3, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCCCN1CCCCCCOc2ccccc2CNC(=N)NC1=O
InChIKey: RCRWJVBZMIOSTK-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Hypocrea rufa
UniProt: D2K848
Assay: Inhibition of Trichoderma viride chitinase incubated for 10 mins to 3 hrs using 4-nitrophenyl N-acetyl-beta-D-glucosaminide substrate by spectrophotometry
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 516.69, ALogP 3.47, HBA 5, HBD 7, PSA 154.46, QED 0.15
Compound (SMILES): O=C(/C=C/c1ccc(CNc2cccc3ncccc23)cc1)NO
InChIKey: NYMPIVCAZDUYFS-ZHACJKMWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorescence assay
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 319.36, ALogP 3.37, HBA 4, HBD 3, PSA 74.25, QED 0.38
Compound (SMILES): Cc1cc(-c2ccc3ncc4nnn(C(C)C)c4c3c2)ccn1
InChIKey: JCBQCDPNTUDHRX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in insect cells using RRRFRPASPLRGPPK peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 303.37, ALogP 3.93, HBA 5, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)cc1
InChIKey: RFXGRXMMURSVAC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 221.8 nM (pChEMBL 6.650000095367432)
Descriptors: MW 411.4, ALogP 2.19, HBA 6, HBD 1, PSA 140.68, QED 0.4
Compound (SMILES): COc1cc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)ccn1
InChIKey: GZRWSOZXUNJKDO-VGSWGCGISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 408.51, ALogP 2.82, HBA 7, HBD 3, PSA 120.56, QED 0.6
Compound (SMILES): O=C(Nc1ncc(F)s1)C(CC1CCOCC1)n1cc(S(=O)(=O)c2cccc(Cl)c2)cn1
InChIKey: HJCCYKYZZXYIDW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of full length human C-terminal FLAG-tagged glucokinase (12 to 465 residues) expressed in Escherichia coli DH10b using glucose as substrate after 60 mins in presence of ATP by kinase-glo luminescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.99, ALogP 3.96, HBA 8, HBD 1, PSA 103.18, QED 0.53
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2cc(OC(C)C)ccc2[nH]1
InChIKey: YTQNGAYMWNXHKS-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 399.47, ALogP 3.87, HBA 6, HBD 2, PSA 93.31, QED 0.46
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3cccc(Br)c3)C(=O)C12C
InChIKey: XOQHSCCSMKRKTM-GZTJUZNOSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured at 1 min interval by fluorimetric method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 498.33, ALogP 4.44, HBA 7, HBD 3, PSA 112.93, QED 0.33
Compound (SMILES): CN1CCC(c2noc(-c3ccc(O)cc3)n2)CC1
InChIKey: BGJREFNVLIBEOU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Binding affinity to human His-tagged and [15N-13C-2H], delta1[13CH3]-Ile, [13CH3]-Leu/Val and [13CH3]-Met-labeled USP7-catalytic domain (208 to 554 residues) expressed in Escherichia coli Rosetta 2 (DE3) cells by 2D[1H-15N]-based TROSY spectrum NMR analysis
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 259.31, ALogP 2.25, HBA 5, HBD 1, PSA 62.39, QED 0.9
Compound (SMILES): CN(C)C(=O)c1cc2c(-c3cccc(Cl)c3)ccnc2[nH]1
InChIKey: PPDWUXCBNFESBU-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPilight pyrophosphate-detection based assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 299.76, ALogP 3.59, HBA 2, HBD 1, PSA 48.99, QED 0.79
Compound (SMILES): O=S(=O)(c1ccc(F)c(F)c1)c1cnc2cc(F)ccc2c1-c1ccc(F)cc1
InChIKey: HEQJGGYLDWNFDT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebrocortical membranes after 60 mins
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 417.38, ALogP 5.29, HBA 3, HBD 0, PSA 47.03, QED 0.34
Compound (SMILES): CC(C)Oc1ccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)cc1
InChIKey: HRHKFPQZJNJOGV-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Binding affinity to recombinant human IL-15 by SPR assay
Measurement: Kd = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 562.74, ALogP 5.51, HBA 9, HBD 1, PSA 103.93, QED 0.16
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(/C=N/O)cnn3c2)CC1
InChIKey: CAAIZYOGVIMUEU-KOEQRZSOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 423.52, ALogP 3.13, HBA 8, HBD 1, PSA 74.83, QED 0.25
Compound (SMILES): NC(N)=N/C(N)=N/Cc1cccc(F)c1
InChIKey: HQKFWCBMCSEECU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 209.23, ALogP -0.09, HBA 1, HBD 3, PSA 102.78, QED 0.47
Compound (SMILES): O=C(Cc1ccc(Cl)c(F)c1)N1CCN(S(=O)(=O)Cc2ccon2)[C@H]2CCC[C@H](N3CC[C@H](O)C3)[C@H]21
InChIKey: NJSKOJQKBUYUOH-GDXZIDHASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 541.05, ALogP 2.04, HBA 7, HBD 1, PSA 107.19, QED 0.6
Compound (SMILES): CC(C)n1nc(-c2cc(C3CCCCC3)on2)c(C(N)=O)c1N
InChIKey: XGJYPBRNPGQKRS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET using KKKSPGEYVNIEFG as peptide substrate in presence of [gamma33P]ATP by radiometric assay
Measurement: IC50 = 2695 nM (pChEMBL 5.570000171661377)
Descriptors: MW 317.39, ALogP 2.85, HBA 6, HBD 2, PSA 112.96, QED 0.9
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: VXJPSOQJNUZHDN-OVPAXMPWSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux after 18 hrs by Fluo-4 AM dye based FLIPR assay
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 3080.42
Compound (SMILES): O=C(/C=C/c1ccc(CCNC(=O)c2ccc3ncccc3c2)cc1)NO
InChIKey: UULAYBQOKXFTRE-JXMROGBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 361.4, ALogP 2.73, HBA 4, HBD 3, PSA 91.32, QED 0.36
Compound (SMILES): Cc1ccc(Cn2cc(/C=C3\SC(=O)NC3=O)c3ccccc32)cc1
InChIKey: SRYRRIBIHICDKY-ZDLGFXPLSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using activated DNA as substrate measured after 60 mins in presence of biotinylated NAD by colorimetric assay
Measurement: IC50 = 13950 nM (pChEMBL 4.860000133514404)
Descriptors: MW 348.43, ALogP 4.32, HBA 4, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): C=C[C@@H]1CN(CCF)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: KDBOCKRTBHJJSO-JLZZUVOBSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3,10-dihydroanthracen-9-yl)benzoate from human FKBP12 after 30 mins by fluorescence polarization assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 435.35, ALogP 3.52, HBA 3, HBD 0, PSA 57.69, QED 0.67
Compound (SMILES): CCN(Cc1cccs1)C(=O)C(C)(C)Oc1ccc(C)cc1
InChIKey: AXEZSDNDFNGYHC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 10988 nM (pChEMBL 4.960000038146973)
Descriptors: MW 317.45, ALogP 4.26, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CSc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1
InChIKey: YJKLTUUIJIUZDP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 309.32, ALogP 4.14, HBA 4, HBD 0, PSA 30.19, QED 0.67
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](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: RZJKZJGURCUCLK-ITLXISIJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP (7 to 36 residues) from human GLP1R expressed in CHO cell membranes incubated for 30 mins measured after 10 hrs by scintillation proximity assay
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 3444.77
Compound (SMILES): Fc1ccc(Cn2cc(-c3ccncc3)c3ccncc32)cc1
InChIKey: BQALMWBXRVWKAM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full-length recombinant human His-tagged GSK3B recombinant in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 303.34, ALogP 4.29, HBA 3, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): COc1ccc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)cc1Cl
InChIKey: KESFGQRRQXJOAY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 531.46, ALogP 8.23, HBA 4, HBD 0, PSA 27.05, QED 0.23
Compound (SMILES): Cc1c(Sc2cccc(C(=O)O)n2)c2ccc(Cl)cc2n1C1CCCC1
InChIKey: KWWKIZBQYGONNF-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 386.9, ALogP 5.96, HBA 4, HBD 1, PSA 55.12, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)NCc1cccc(Nc2nc3ccccc3n3c(-c4ccccc4)nnc23)c1
InChIKey: HDJWARJREXTBCW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1-BD2 (unknown origin) using tetraacetylated histone peptide as substrate after 2 hrs by alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.55, ALogP 5.71, HBA 7, HBD 2, PSA 93.44, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(O)c(CN(C)C)c1)O2
InChIKey: SDHJLISGUOUYEM-UWVJOHFNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat brain cortex homogenates using acetylthiocholine iodide as substrate in presence of BuChE inhibitor tetraisopropyl pyrophosphoramide measured after 15 mins by Ellman's method
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 355.39, ALogP 3.09, HBA 6, HBD 1, PSA 68.23, QED 0.83
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(N(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)NCCOC
InChIKey: JDAWYWDCYKPLMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 622.73, ALogP 4.92, HBA 8, HBD 4, PSA 133.8, QED 0.13
Compound (SMILES): COc1ccc(Oc2ccc(N3C[C@@H](C(F)(F)F)C[C@H]3CC(=O)O)cc2)c(C)c1
InChIKey: QQODPVZSTBGMNP-HOCLYGCPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 409.4, ALogP 5.03, HBA 4, HBD 1, PSA 59, QED 0.73
Compound (SMILES): COc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4ccc(Cl)cc4)c3F)cc12
InChIKey: VJHOAOKNYKPUQR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after 30 mins by ADP-Glo assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 474.88, ALogP 4.1, HBA 5, HBD 2, PSA 96.97, QED 0.43
Compound (SMILES): O=c1n(Cc2ccccc2)c2sc3c(c2c2ncnn12)CCN(CC1CCOCC1)C3
InChIKey: ANUHVXTXGNXMTG-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of full length GST-tagged PDE1B (unknown origin) assessed as decrease in FAM-cAMP hydrolysis preincubated for 5 mins followed by FAM-cAMP addition measured after 30 mins by IMAP assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 435.55, ALogP 2.94, HBA 8, HBD 0, PSA 64.66, QED 0.49
Compound (SMILES): N#Cc1ccc2ncnc(N[C@H]3CC[C@H](N4CCC(F)(F)CC4)CC3)c2c1
InChIKey: CPXVMPAWXPVAJZ-WKILWMFISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full length GST tagged IRAK4 expressed in baculovirus infected Sf9 cells using RP7030 peptide as substrate after 30 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 371.44, ALogP 3.96, HBA 5, HBD 1, PSA 64.84, QED 0.88
Compound (SMILES): Cc1ccc(-c2c(/C=C/C#N)n(CCCO)c3ncnc(N)c23)cc1
InChIKey: LPADWFDQODOOMS-DUXPYHPUSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 in human MDA-MB-231 cells after 2 hrs
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 333.4, ALogP 2.91, HBA 6, HBD 2, PSA 100.75, QED 0.7
Compound (SMILES): O=C(CN[C@@H](Cc1ccccc1)C(=O)O)NC1CCCCC1
InChIKey: NSGSKTVCDJEFRW-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney cortex aminopeptidase N using Leu-p-nitroanilide as substrate pretreated for 30 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 304.39, ALogP 1.72, HBA 3, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: RVGNLQQHCZPHFT-OIJLSCDASA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2 receptor expressed in CHO cell membranes after 120 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1893.28
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccc(Cl)c(C(=O)O)c3)ccc2Oc2ccccc2C(C)(C)C)cc1
InChIKey: ISNZOFMBXQSOIU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production preincubated with cells followed by IFN-gamma addition measured after 20 hrs
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 529.04, ALogP 8.75, HBA 3, HBD 3, PSA 87.66, QED 0.23
Compound (SMILES): CC(c1ccccc1)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
InChIKey: MPAASMLDUJPYML-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from MR overexpressed in human 293 cells measured after overnight incubation by TopCount method
Measurement: Ki <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 354.48, ALogP 4.26, HBA 2, HBD 2, PSA 61.96, QED 0.72
Compound (SMILES): O=P(O)(O)C(CO)CCCc1ccccc1
InChIKey: GQXRDSAUDJUCRB-UHFFFAOYSA-N
Target: GIM-1 protein (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q704V1
Assay: Inhibition of Pseudomonas aeruginosa 6His-tagged GIM-1 (Q19 to D250 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.23, ALogP 1.55, HBA 2, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): C[C@@H]1OC(C)(C)C(=O)N(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)[C@@H]1C
InChIKey: JBSVGZAQOQVOEB-NEPJUHHUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 424.89, ALogP 3.42, HBA 7, HBD 1, PSA 109.54, QED 0.67
Compound (SMILES): CCCNC(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIKey: ULMPRHYHVRJCDO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 393.54, ALogP 5.41, HBA 5, HBD 2, PSA 68.01, QED 0.48
Compound (SMILES): N#Cc1cnc2ccc(F)cc2c1N1CCC(Oc2ccccc2)CC1
InChIKey: YJEUFWWTMBUBHM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 3256 nM (pChEMBL 5.489999771118164)
Descriptors: MW 347.39, ALogP 4.29, HBA 4, HBD 0, PSA 49.15, QED 0.71
Compound (SMILES): O=[N+]([O-])c1cn2c(n1)O[C@@H](COc1ccc(-c3ccc(F)cc3)nc1)CC2
InChIKey: USIKCXQLXHGVDD-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.34, ALogP 3.22, HBA 7, HBD 0, PSA 92.31, QED 0.51
Compound (SMILES): COc1cccc(Nc2cc(-c3cccc(OC)c3)nc3c2C(=O)NCC3)c1
InChIKey: XAODGTFYXXESLE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 375.43, ALogP 3.8, HBA 5, HBD 2, PSA 72.48, QED 0.71
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H]1CCCC[C@@H]1O
InChIKey: LIODGFAGDRQFRP-YOEHRIQHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 397.5, ALogP 3.51, HBA 7, HBD 4, PSA 99.17, QED 0.53
Compound (SMILES): COC[C@@](C)(N)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1
InChIKey: RDRDGUDQOZOGOD-CYBMUJFWSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of 50% inactivated recombinant human Nav1.8 expressed in HEK293 cells coexpressing Nav beta1 subunit at holding potential of -120 mV by manual patch electrophysiology method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 315.3, ALogP 2.8, HBA 4, HBD 2, PSA 73.16, QED 0.89
Compound (SMILES): Cc1cc(C)cc(OCCCn2ccc3ccc(OCC(=O)O)cc32)c1
InChIKey: JDQKKZCICMSOSQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 12530 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.42, ALogP 4.19, HBA 4, HBD 1, PSA 60.69, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]c3nccc(-c4[nH]c(CCCO)nc4C(F)(F)F)c23)c1
InChIKey: AJNQFQXKWHQTNH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR ( 668 to 1210 residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 455.44, ALogP 4.69, HBA 4, HBD 4, PSA 106.69, QED 0.3
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc4ccccc4c3)cc2)cc1
InChIKey: YYGHDFIKAKVWFF-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant GST-tagged Lp-PLA2 (47 to 429 residues) expressed in Escherichia coli Rosetta(DE3) pLysS using 2-thio-PAF as substrate preincubated for 30 min followed by substrate addition measured every minute for 10 mins by DNTB reagent based assay
Measurement: IC50 = 3431 nM (pChEMBL 5.460000038146973)
Descriptors: MW 432.5, ALogP 5.39, HBA 4, HBD 2, PSA 84.5, QED 0.43
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN[C@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIKey: LWDJYEJRZVMWMH-BJLQDIEVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 396.36, ALogP 3.35, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): CCN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3cncnc3)CC4C)cc(C(F)(F)F)c2)CC1
InChIKey: QIYCVICASXFGFF-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 538.62, ALogP 5.01, HBA 6, HBD 1, PSA 64.6, QED 0.48
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N3CCN(C(=O)C4CC4)C(C(=O)NO)C3)cc2)c2c(n1)CCCC2
InChIKey: BLDRHYLYGVPICZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 528.63, ALogP 1.96, HBA 7, HBD 2, PSA 129.14, QED 0.42
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(-c4cccnc4)c3)OCCCCOc3cc(C(F)(F)F)ccc3C(=O)N2)CC1
InChIKey: BWZBIYGLDMOOOC-DEOSSOPVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 564.56, ALogP 4.83, HBA 6, HBD 2, PSA 113.34, QED 0.47
Compound (SMILES): O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc2ccccc12
InChIKey: OBVJYSIRBVCCNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.03, ALogP 5.43, HBA 3, HBD 2, PSA 65.2, QED 0.35
Compound (SMILES): O=C(O)c1cccc(Cc2c(-c3cccc(Cl)c3)nn3cc(Cl)ccc23)n1
InChIKey: JTPIARXBXRSKON-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 398.25, ALogP 4.99, HBA 4, HBD 1, PSA 67.49, QED 0.53
Compound (SMILES): O=C(NCc1cccc(OCCOc2nc[nH]n2)c1)c1nc2scc(-c3cccc(Cl)c3)c2c(=O)[nH]1
InChIKey: HGIQOJBAAOIVPC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 522.97, ALogP 3.81, HBA 8, HBD 3, PSA 134.88, QED 0.25
Compound (SMILES): Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc3c(c2)CN(CC(F)(F)F)CC3)cn1
InChIKey: ICKPROJHWZPXBO-HWKANZROSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 441.46, ALogP 4.05, HBA 5, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(=O)n(C)n2)C3=O)ccc2c1COC2=O
InChIKey: AEQJLXICIKRMCT-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by PatchXpress method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.51, ALogP 1.31, HBA 8, HBD 1, PSA 104.97, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2c(-c3ccccc3)sc3c2CCCC3)cc1
InChIKey: RVKSXSPRODCURZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by ADHP probe-based fluorescence assay
Measurement: IC50 = 68820 nM (pChEMBL 4.159999847412109)
Descriptors: MW 391.49, ALogP 5.47, HBA 4, HBD 1, PSA 55.4, QED 0.47
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)CCc2ccccc2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: MHGNPCZGYOTMGN-OTUNNCPPSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 332.36, ALogP 0.24, HBA 4, HBD 4, PSA 129.72, QED 0.59
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)CC[C@H](NC1=O)C(=O)N[C@H](C(N)=O)CSCC(=O)N2
InChIKey: SOGCDYCJTMIRHA-DZCXQCEKSA-N
Target: Growth factor receptor-bound protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14451
Assay: Binding affinity to human GST-tagged GRB7-SH2 domain (415 to 594 residues) expressed in Escherichia coli BL21(DE3) pLys after 60 to 80 secs in presence of 50 mM phosphate buffer by SPR assay
Measurement: Kd = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1153.19
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1.Cl
InChIKey: VMRIRBTZUAHMQE-KYIGKLDSSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in conversion of DHF to THF measured every 30 secs for 6 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 421.5, ALogP 2.96, HBA 8, HBD 2, PSA 115.53, QED 0.37