lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccccc1)CC2
InChIKey: WEFAJZMOKCWZDL-HEVIKAOCSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced intracellular calcium accumulation preincubated for 5 mins followed by LPC addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 = 51900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 564.68, ALogP 6.44, HBA 5, HBD 0, PSA 60.47, QED 0.27
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(C)CC2)c1
InChIKey: HNMDMLNEALPPKX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells assessed as stimulation of mitogenesis incubated for 16 hrs in presence of [3H]thymidine by scintillation spectrometric analysis
Measurement: EC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 268.79, ALogP 2.66, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)CCO)c2cn[nH]c2c1
InChIKey: XARCKHCGAXMSRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human Gst-tagged JAK1 (850 to 1154 residues) expressed in baculovirus using biotin-synthetic peptide as substrate after 40 mins by HTRF assay
Measurement: IC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 379.41, ALogP 2.37, HBA 5, HBD 4, PSA 115.31, QED 0.52
Compound (SMILES): Cc1cnc(-c2cc(Cl)ccc2F)cc1-n1c(=O)n(CC(N)=O)c2ccccc21
InChIKey: OMOALODDFNHOCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: GPCRScan assay: inhibition of 5-HT2B
Measurement: Ki = 1566.75 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.84, ALogP 3.44, HBA 5, HBD 1, PSA 82.91, QED 0.56
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1C[C@@H]1CC(c2cccs2)=NO1
InChIKey: YPMBTZWFMDTVIO-JTQLQIEISA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 348.41, ALogP 2.09, HBA 6, HBD 0, PSA 76.04, QED 0.85
Compound (SMILES): CC[C@@H]1c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C4CCOCC4)[nH]3)cc2Oc2ccc3cc(-c4cnc([C@@H]5CCCN5C[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)ccc3c21
InChIKey: IBZCGBZJAJJSFF-UDGSPASGSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2b assessed as decrease in viral replication
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 915.1, ALogP 8.37, HBA 11, HBD 4, PSA 185.26, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: CFEPMZMIVXUYTF-FKNKHIKMSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 948.05, ALogP -2.53, HBA 13, HBD 14, PSA 403.26, QED 0.02
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)CC1CC1c1ccc(Cl)cc1.Cl
InChIKey: SOTVBIKTRMBOLN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D4 receptor stably expressed in HEK cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1413 nM (pChEMBL 5.849999904632568)
Descriptors: MW 476.06, ALogP 6.43, HBA 3, HBD 1, PSA 45.23, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)N3CCCC3)[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: CZNKNNRUTDEQQO-AZUAARDMSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 96.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 447.94, ALogP 2.7, HBA 4, HBD 1, PSA 100.78, QED 0.78
Compound (SMILES): C=CC(=O)N1CCC[C@H]1COc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)nc2[nH]cc(-c3cncc(NC)n3)c12
InChIKey: OVZFGDLRGZEYKG-QHCPKHFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR kinase domain (696 to end residues) expressed in baculovirus infected Sf21 insect cells using STK as substrate by HTRF assay
Measurement: IC50 = 1975 nM (pChEMBL 5.699999809265137)
Descriptors: MW 596.7, ALogP 3.42, HBA 10, HBD 3, PSA 144.5, QED 0.25
Compound (SMILES): CCC(=O)Nc1ccc(OC)c(Nc2nc(Nc3ccccc3C(N)=O)c3cc[nH]c3n2)c1
InChIKey: XNDRKIQOLYQDFG-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using tubulin as substrate measured after 4 hrs by [gamma-32P]-ATP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.48, ALogP 3.9, HBA 7, HBD 5, PSA 147.05, QED 0.28
Compound (SMILES): CC(C)(C)CNc1nccc(NC2CCNC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KASQQYNDKXALSY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of 20 nM [3H]UR-DE257 from human H2R expressed in Sf9 cell membranes co-expressing GsalphaS by competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 249.36, ALogP 1.71, HBA 5, HBD 3, PSA 61.87, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: GKGADTJDRXXGDI-VFNJYCGPSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) incubated for 480 secs by SPR assay
Measurement: Kd = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 2415.78
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N3C(=O)OC[C@@H]3c3ccc(B(O)O)c(F)c3)c(C3CC3)cc12
InChIKey: PZMMURFIDMHRSQ-HSZRJFAPSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1a NS5B RNA dependent RNA polymerase C316Y mutant transfected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 3 days by steady-glo luciferase reporter gene assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 532.31
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OCCP(=O)(O)O.N
InChIKey: NLYXUXXYXNUFFK-SYBNDRCGSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 740.7, ALogP 2.35, HBA 10, HBD 7, PSA 271.34, QED 0.03
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5cc(F)c(F)cc5[nH]4)cn3)cn2)CC1
InChIKey: BWEJJSGFZFQGNK-KDYLLFBJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 464.47, ALogP 5.38, HBA 5, HBD 2, PSA 100.99, QED 0.4
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(C(=O)c5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: SXQYCEBGTWCAFO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from recombinant human A3 adenosine receptor expressed in CHO cell membranes measured after 45 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 522.59, ALogP 1.64, HBA 7, HBD 2, PSA 141.23, QED 0.39
Compound (SMILES): CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CF)O[C@@H]2S1
InChIKey: KVPVVYPYFJXXOJ-FMDGEEDCSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 250.29, ALogP -0.52, HBA 6, HBD 3, PSA 74.08, QED 0.61
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(CN3CCN(C)CC3)c2)cc1-c1cccc(-c2cnc3cnccn23)c1
InChIKey: RUDJLSWOUHMLOU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant His-tagged c-Kit cytoplasmic domain (544 to 976 residues) expressed in baculovirus expression system using Ser/Thr 6 peptide as substrate after 1 hr in presence of 300 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 4934 nM (pChEMBL 5.309999942779541)
Descriptors: MW 530.68, ALogP 5.63, HBA 6, HBD 1, PSA 65.77, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccc(F)cc2)c2ccccc2)CC1
InChIKey: UDYXSPVICNNUPJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H] Spiperone from human D4.4 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 491.61, ALogP 4.27, HBA 5, HBD 2, PSA 60.08, QED 0.33
Compound (SMILES): Cc1ccc(C(O)(C(=O)NNc2cc(Cl)ccc2Cl)c2ccc(C)cc2)cc1
InChIKey: AOQQIAVAWKITHZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cell membranes assessed as inhibition of orexin A-induced Ca2+ elevation after 30 mins in presence of orexin A by FLIPR calcium 4 assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 415.32, ALogP 4.99, HBA 3, HBD 3, PSA 61.36, QED 0.51
Compound (SMILES): Cc1c(-c2ccccc2)ccc2c1CCNC2=O
InChIKey: ZZFIVVAQPLYJOE-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR21
Assay: Inhibition of full length human His-SUMO-tagged PARP11 expressed in Escherichia coli BL21 assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 237.3, ALogP 2.95, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Cl.Nc1ncccc1-c1nc2ccc(-c3cccnc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: YWCLCYNIQGIGJF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length unphosphorylated AKT1 (1 to 480 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAEG as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 433.52, ALogP 4.46, HBA 7, HBD 2, PSA 108.53, QED 0.43
Compound (SMILES): Nc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O[C@H]4[C@H]3F)O[C@H]5n3cnc4c(=O)[nH]c(N)nc43)c2n1
InChIKey: BEQZFQSKPLTLNX-MTZWDDMOSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 691.42, ALogP -1.78, HBA 20, HBD 7, PSA 335.44, QED 0.11
Compound (SMILES): CC[C@H](Nc1nc(N)nc(C)c1C#N)c1nc2cccc(NCCCCC(=O)NO)c2c(=O)n1-c1ccccc1
InChIKey: NXMKJFZABAEHHG-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex using PIP2 as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 541.62, ALogP 3.59, HBA 11, HBD 5, PSA 183.87, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)/C(Cc2ccc(O)c(Br)c2)=N/OCc2ccccc2)cc1
InChIKey: APTLQODAOVVBAK-XAYXJRQQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 expressed in Escherichia coli by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 546.44, ALogP 3.28, HBA 6, HBD 3, PSA 131.08, QED 0.27
Compound (SMILES): CN1CCN(CCOc2ccc(C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cc2)C(=O)C1
InChIKey: MQNMVHSNAKKOOG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human MCF7 cells assessed as down regulation of ERalpha after 18 to 24 hrs by Hoechst staining based cellomics arrayscan analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 503.53, ALogP 2.68, HBA 8, HBD 0, PSA 79.1, QED 0.51
Compound (SMILES): O=C(CCN1CCN(c2nccc3ccc(F)cc23)CC1)Nc1cc(=O)oc2ccccc12
InChIKey: QJPCBNBUJGJKKZ-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus ATCC 29213 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.48, ALogP 3.63, HBA 6, HBD 1, PSA 78.68, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ULVQYPVBXBEBST-DHTURBTBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1793.07
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: BMVQKFSALBOKAG-YYTVJKPMSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 869.04, ALogP -2.93, HBA 12, HBD 13, PSA 357.76, QED 0.03
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCN[C@@H](C)C4)cc3F)sc2n1
InChIKey: QQCYLOPXFWAZTP-ZDUSSCGKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 445.54, ALogP 3.24, HBA 6, HBD 3, PSA 83.28, QED 0.56
Compound (SMILES): CN(C)c1ccccc1S(=O)(=O)[N-][N+](=O)[O-].[Ag+]
InChIKey: HWMZZXOOJXBQQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 244.25, ALogP 1.01, HBA 5, HBD 0, PSA 94.62, QED 0.58
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccc2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: SDMFBTDIGSJXGD-ROUUACIJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.41, ALogP 3.66, HBA 3, HBD 2, PSA 64.92, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)N(Cc4ccccc4)c4ccc(Cl)cc43)cc2)cc1
InChIKey: HTLSTYSBLFSYCW-ZXPTYKNPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 560.04, ALogP 5.3, HBA 5, HBD 3, PSA 133.96, QED 0.3
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc(C(F)(F)F)c1
InChIKey: QGNQAWYEZXHCTL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at N-terminal Flag epitope tagged CB2 (unknown origin) expressed in HTLA cells assessed as decrease in CP55940-induced beta-arrestin recruitment pretreated with non-selective cannabinoid receptor agonist CP55940 for 30 mins and measured after 20 mins by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.31, ALogP 4.57, HBA 3, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CC(C)(C)OC(C(=O)O)c1c(-c2ccc3c(c2)CCCO3)nc(-c2cnn(Cc3ccccc3)c2)c2ccccc12
InChIKey: OAWCHZSXBRYHKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of LEDGF/p75-dependant HIV1 His/FLAG-tagged integrase expressed in Escherichia coli BL21(DE3) by HTRF assay
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 547.66, ALogP 7.08, HBA 6, HBD 1, PSA 86.47, QED 0.23
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C)C(C)C
InChIKey: TZTDCVKRTKKHKS-ZCBIBPQVSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 791.91, ALogP -4.01, HBA 11, HBD 12, PSA 334.82, QED 0.03
Compound (SMILES): CNC(=O)c1cnc(Nc2ccccn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: QXUQZMDJJGCZDT-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as inhibition of IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by IFNalpha stimulation and measured after 15 mins by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 397.46, ALogP 2.73, HBA 7, HBD 3, PSA 113.08, QED 0.59
Compound (SMILES): CC1OC2(CCN(CCc3ccc(F)cc3)CC2)CN(c2ccccc2)C1=O
InChIKey: APZHXGIRWMPKDR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells assessed as reduction in channel current at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 382.48, ALogP 3.65, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3cccnc3)CC4)cc(C(F)(F)F)c2)CC1
InChIKey: SSHLZMDEQQUFCQ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Lantha Screen Eu Kinase Activity Assay: The effects of compounds on the kinases DDR1 and DDR2 were assessed by using a Lantha Screen Eu kinase activity assay technology (Invitrogen, USA). Kinase reactions are performed in a 10 uL volume in low-volume 384-well plates. The kinases in reaction buffer consist of 50 mM HEPES pH 7.5, 0.01% BRU-35, 10 mM MgCl2, and 1 mM EGTA, the concentration of Fluorescein-Poly GAT substrate (Invitrogen, USA) in the assay is 100 nM. Kinase reactions were initiated with the addition of 100 nM ATP in the presence of serials of dilutions of compounds. The reactions were allowed to proceed for 1 h at room temperature before a 10 uL preparation of EDTA (20 mM) and Eu-labeled antibody (4 nM) in TR-FRET dilution buffer are added. The final concentration of antibody in the assay well is 2 nM, and the final concentration of EDTA is 10 mM. The plate is allowed to incubate at room temperature for one more hour before the TR-FRET emission ratios of 665 nm/340 nm were acquired on a PerkinElmer EnVision multilabel reader (Perkin-Elmer, Inc.). Data analysis and curve fitting were performed using GraphPad Prism4 software, resulting in the half maximal inhibitory concentration (IC50) shown in table 1. The functional assays of compounds on the kinase activities of c-kit and Abl were determined using the FRET-based Z'-Lyte assay system according to the manufacturer's instructions (Invitrogen, USA). Tyrosine 2 peptide was used as Abl substrate, and Ser/Thr 6 peptide was used as the substrate for c-kit. The reactions were carried out in 384-well plates in a 10 uL of reaction volume with appropriate amount of kinases in 50 mM HEPES (pH 7.5), 10 Mm MgCl2, 1 mM EGTA, and 0.01% Brij-35. The reactions were incubated 1 h at room temperature in the presence of 2 uM of substrate with 10 uM of ATP (for Abl1 assays) or 300 uM of ATP (kit assay) and in the presence of various concentrations of the compounds.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.58, ALogP 4.66, HBA 5, HBD 1, PSA 51.71, QED 0.54
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNCC2COC(c3ccccc3)(c3ccccc3)OC2)cc1
InChIKey: QIBINRXSNISEHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT-1AR transfected in HeLa cells incubated for 30 mins by liquid scintillation counter
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 389.5, ALogP 4.22, HBA 4, HBD 1, PSA 39.72, QED 0.59
Compound (SMILES): Nc1ncc(N2CCN(c3ccccc3-c3ccccc3)CC2)c(N)n1
InChIKey: YWYMUWNXZFMLTG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: TBD: TBD
Measurement: IC50 = 7.41 nM (pChEMBL 8.130000114440918)
Descriptors: MW 346.44, ALogP 2.63, HBA 6, HBD 2, PSA 84.3, QED 0.76
Compound (SMILES): CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1
InChIKey: SXWMIXPJPNCXQQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-D835Y mutant (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 521.42, ALogP 5.12, HBA 7, HBD 3, PSA 95.17, QED 0.32
Compound (SMILES): CCOc1cccc2cc(-c3ccc([N+](=O)[O-])cc3)c(=O)oc12
InChIKey: ACPZWFXITZCSCS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine receptor A2B expressed in CHO cells assessed as suppression of NECA-induced decrease of cAMP accumulation by Glo-sensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.29, ALogP 3.77, HBA 5, HBD 0, PSA 82.58, QED 0.42
Compound (SMILES): CC(C)c1[nH]c2nc(N)nn2c(=O)c1Cc1ccc(Cl)c(Br)c1
InChIKey: WKTVEPAXEKXDKZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Non-competitive insurmountable antagonist activity at human CCR2 expressed in human U2OS cell membranes assessed as pEC50 for CCL2-stimulated [35S]GTPgammaS binding at 1 nM preincubated for 30 mins followed by [35S]GTPgammaS addition and measured after 90 mins (Rvb = 8.10 +/- 0.06 No_unit)
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 396.68, ALogP 3.13, HBA 5, HBD 2, PSA 89.07, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3Cc2ccc(F)c(Br)c2)n(C)c1=O
InChIKey: GGVSEHBIFYLRCF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB603 from recombinant human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 436.29, ALogP 2.14, HBA 7, HBD 0, PSA 65.06, QED 0.62
Compound (SMILES): Cc1ccc(S[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC/C=C/CN)[C@@H]2NC(=O)Cc2c[nH]c3ccccc23)cc1
InChIKey: GEBDBNBQOSHILQ-OVVUVABUSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR4 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 511.64, ALogP 2.27, HBA 7, HBD 5, PSA 129.83, QED 0.26
Compound (SMILES): CCc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
InChIKey: WEMWEQGYQWENGE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells assessed as stimulation of mitogenesis incubated for 16 hrs in presence of [3H]thymidine by scintillation spectrometric analysis
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 439, ALogP 4.72, HBA 3, HBD 2, PSA 51.37, QED 0.5
Compound (SMILES): CCC(=O)Nc1cccc(-c2c[nH]cc2CN(C)CCN)c1
InChIKey: ZXTYIIDDTFQCGV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of human PRMT3 using [3H]SAM as donor and [3H]methylated biotin-labeled peptide as substrate by scintillation proximity assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 300.41, ALogP 2.42, HBA 3, HBD 3, PSA 74.15, QED 0.73
Compound (SMILES): Cl.NOC(c1ccccc1)c1cccc(F)c1
InChIKey: RIJLGAAFADNAOV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R0V5
Assay: Inhibition of mouse IDO2 expressed in human T-REx cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 9990 nM (pChEMBL 5)
Descriptors: MW 217.24, ALogP 2.81, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: QPQWTXYSJPGPST-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Affinity Biochemical interaction (Human soluble epoxide hydrolase inhibition) EUB0000541a EPHX2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 503.46, ALogP 6.41, HBA 5, HBD 1, PSA 72.7, QED 0.28
Compound (SMILES): COC(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1
InChIKey: QCFZBCARLHWRGF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO-TREx cell membranes assessed as reduction in quisqualate-induced Ca2+ mobilization incubated for 18 hrs and measured every 1.5 secs intervals for 60 secs by Fluo-4/AM dye-based fluorescence analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 270.33, ALogP 2.53, HBA 3, HBD 0, PSA 42.43, QED 0.68
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)cc(c2-4)OC3)[nH]1)C1CCOCC1
InChIKey: GAZCOMNGUPVQQV-XFEDHCIASA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A L31M mutant in patient derived HCV genotype 2a MD2b-1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 878.98, ALogP 5.55, HBA 12, HBD 4, PSA 211.56, QED 0.15
Compound (SMILES): COc1cccc(N2CCN(CCCCCCN3C(=O)c4cccc5cccc3c45)CC2)c1
InChIKey: CEBLKRFUASWWLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from recombinant human 5HT7B receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 443.59, ALogP 5.19, HBA 4, HBD 0, PSA 36.02, QED 0.43
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cccs1
InChIKey: KTVQVSAMJMCKHX-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Inhibition of refolded pig heart mitochondrial MDH preincubated with Escherichia coli GroEL/GroES for 45 mins using sodium mesoxalate as substrate followed by compound addition and measured after 20 to 30 mins by spectrometric analysis
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 356.43, ALogP 4.36, HBA 5, HBD 1, PSA 72.2, QED 0.59
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)N2CC(O)C2)c1-c1ccccc1
InChIKey: MJMOCBPSVCEKPI-AWEZNQCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) at 3 uM using midazolam substrate by LC-MS method
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 483.51, ALogP 3.27, HBA 8, HBD 3, PSA 141.05, QED 0.39
Compound (SMILES): O=C(C/C=C/CC(=O)Nc1ccc2c(c1)B(O)OC2)Nc1ccc2c(c1)B(O)OC2
InChIKey: RASPHMZISLFWFJ-OWOJBTEDSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as reduction in CO2 hydration preincubated for 15 mins to 2 hrs by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 406.01
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3ccccc3)CC4)cc(C(F)(F)F)c2)CC1
InChIKey: FWKRCZKMCJOFNG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000156b NTRK1
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 508.59, ALogP 5.27, HBA 4, HBD 1, PSA 38.82, QED 0.51
Compound (SMILES): Cc1cccc(C#C/C=C2\CCN(C(=O)c3ccco3)C2)n1
InChIKey: FDPGHEVSEKMCDQ-GIDUJCDVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human mGlu5 receptor expressed in CHO-TREx cell membranes after 60 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 292.34, ALogP 2.81, HBA 3, HBD 0, PSA 46.34, QED 0.76
Compound (SMILES): CCCCCCN(C)CCc1ccc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cc1
InChIKey: MZLRXFKOAWCNNY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of human N-terminal FLAG-tagged KDM3A (2 to 1321 residues) expressed in baculovirus infected Sf9 insect cells using H3(1-21)K9(Me1)-GGK(Biotin)/2-OG as substrate measured after 1 hr by Alphalisa assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 419.57, ALogP 4.74, HBA 5, HBD 1, PSA 77.19, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCC(=O)NCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: SAICHWHCFQOCAR-TUHZMCCPSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Binding affinity to GLUT1 in human NCI-H1437 cells assessed as cytotoxicity by measuring reduction in cell viability measured after 24 hrs by CCK8 assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 3261.82
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(SC2CCCCC2)cc1Cl
InChIKey: RKWDVSIOPVQNEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 349.86, ALogP 3.11, HBA 4, HBD 2, PSA 97.46, QED 0.87
Compound (SMILES): Cl.N=C(N)c1ccc(CC2OB(O)c3cc(F)ccc32)cc1OCc1cccnc1
InChIKey: AICRPMXGMYJQHU-UHFFFAOYSA-N
Target: Kallikrein-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O60259
Assay: Inhibition of recombinant human C-terminal 10-His-tagged KLK8 (Gln29 to Gly260 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 391.21
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: VKTMECKXWYUCGB-DBXLNACHSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 2.56 nM (pChEMBL 8.59000015258789)
Descriptors: MW 4017.6
Compound (SMILES): NP(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: JYQGMEIZPFBRJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant carbonic anhydrase 5B preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 312.29, ALogP 1.19, HBA 4, HBD 2, PSA 112.48, QED 0.82
Compound (SMILES): CN1CCCN(c2ccnc(NCC(C)(C)C)n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OPBVCSJIFBNFSY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4R expressed in HEK293-SF-hH4R-His6-CRE-Luc cells incubated for 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 277.42, ALogP 2.08, HBA 5, HBD 1, PSA 44.29, QED 0.92
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CCl)C[C@H]12
InChIKey: ILGXIHCYMHMQRI-OBPILZPTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of sigma receptor 1 (unknown origin)
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 330.17, ALogP 0.58, HBA 7, HBD 3, PSA 110.08, QED 0.55
Compound (SMILES): CC(=O)Oc1ccc(-c2cc3ccc(OC(C)=O)c(OC(C)=O)c3oc2=O)cc1
InChIKey: FGNDKGSLOSUOSM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human adenosine receptor A2B expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.35, ALogP 3.24, HBA 8, HBD 0, PSA 109.11, QED 0.38
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)C(C)C
InChIKey: SQNFBHHUFBYYEC-IXERFSINSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A L31M mutant in patient derived HCV genotype 2a MD2b-1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.076 nM (pChEMBL 10.119999885559082)
Descriptors: MW 828.93, ALogP 6.72, HBA 10, HBD 4, PSA 193.1, QED 0.12
Compound (SMILES): CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1sccc1C)[C@H](CC)C(=O)N2C
InChIKey: IJNMRIYHRCSVCO-HSZRJFAPSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of full-length C-terminal NanoLuc-tagged ALK (unknown origin) expressed in human HEK293 cells after 2 hrs by NanoBRET target engagement assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 534.73, ALogP 5.56, HBA 8, HBD 1, PSA 73.83, QED 0.41
Compound (SMILES): CN1CCC(CNc2cccc3ccc(-c4nnc5c6c(cnn45)N(C)CCO6)nc23)CC1
InChIKey: WZIZMFJEBARBSY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate incubated for 60 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.54, ALogP 2.92, HBA 9, HBD 1, PSA 83.71, QED 0.51
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(N(Cc3ccc(F)cc3)Cc3ccc(F)cc3)cc2)cc1
InChIKey: RZEPGTDUDJXOHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 559.61, ALogP 8.82, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): O=C1CCC(C(O)CC2c3c(F)cccc3-c3cncn32)CC1
InChIKey: OYGJBQURZPTNSK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.36, ALogP 3.1, HBA 4, HBD 1, PSA 55.12, QED 0.95
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XRLGTNPOIHSCND-FBBMDGLLSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 811, ALogP 3.49, HBA 9, HBD 7, PSA 215.3, QED 0.09
Compound (SMILES): CC(C)Oc1cncnc1-c1ccc2nc(Nc3cc([C@@H](C)N4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1
InChIKey: CLYZLUAUBTXCPL-GOSISDBHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed in sf21 cells using biotin labelled Ahx-GGEEEEYFELVKKKK peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 45 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 568.6, ALogP 5.1, HBA 8, HBD 2, PSA 112.16, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccccc1)CC2
InChIKey: WEFAJZMOKCWZDL-HEVIKAOCSA-N
Target: Heat sensitive channel TRPV3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4QYD9
Assay: Antagonist activity at recombinant rat TRPV3 expressed in HEK293 cells assessed as inhibition of thymol-induced intracellular calcium accumulation preincubated for 5 mins followed by thymol addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 564.68, ALogP 6.44, HBA 5, HBD 0, PSA 60.47, QED 0.27
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(C)CC2)c1
InChIKey: HNMDMLNEALPPKX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinpirole-stimulated mitogenesis incubated for 16 hrs in presence of [3H]thymidine by scintillation spectrometric analysis
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 268.79, ALogP 2.66, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): Cc1cnc(-c2cc(Cl)ccc2F)cc1-n1c(=O)n(CC(N)=O)c2ccccc21
InChIKey: OMOALODDFNHOCM-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Affinity Phenotypic Cellular interaction (Western blot (inhibition of SMAD2/3 phosphorylation)) EUB0000710a ACVR1B
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.84, ALogP 3.44, HBA 5, HBD 1, PSA 82.91, QED 0.56
Compound (SMILES): CC[C@@H]1c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C4CCOCC4)[nH]3)cc2Oc2ccc3cc(-c4cnc([C@@H]5CCCN5C[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)ccc3c21
InChIKey: IBZCGBZJAJJSFF-UDGSPASGSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 4a assessed as decrease in viral replication
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 915.1, ALogP 8.37, HBA 11, HBD 4, PSA 185.26, QED 0.09
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)CC1CC1c1ccc(Cl)cc1.Cl
InChIKey: SOTVBIKTRMBOLN-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]-SCH23390 from recombinant human D5 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 8844 nM (pChEMBL 5.050000190734863)
Descriptors: MW 476.06, ALogP 6.43, HBA 3, HBD 1, PSA 45.23, QED 0.31
Compound (SMILES): CCC(=O)Nc1ccc(OC)c(Nc2nc(Nc3ccccc3C(N)=O)c3cc[nH]c3n2)c1
InChIKey: XNDRKIQOLYQDFG-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 using tubulin as substrate measured after 4 hrs by [gamma-32P]-ATP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.48, ALogP 3.9, HBA 7, HBD 5, PSA 147.05, QED 0.28
Compound (SMILES): CC(C)(C)CNc1nccc(NC2CCNC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KASQQYNDKXALSY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of 5 nM [3H-pyrilamine from human H1R expressed in Sf9 cell membranes co-expressing RGS4 by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.36, ALogP 1.71, HBA 5, HBD 3, PSA 61.87, QED 0.76
Compound (SMILES): CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CF)O[C@@H]2S1
InChIKey: KVPVVYPYFJXXOJ-FMDGEEDCSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 250.29, ALogP -0.52, HBA 6, HBD 3, PSA 74.08, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccc(F)cc2)c2ccccc2)CC1
InChIKey: UDYXSPVICNNUPJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H] SCH23390 from D1 receptor (unknown origin)
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 491.61, ALogP 4.27, HBA 5, HBD 2, PSA 60.08, QED 0.33
Compound (SMILES): Cc1ccc(C(O)(C(=O)NNc2cc(Cl)ccc2Cl)c2ccc(C)cc2)cc1
InChIKey: AOQQIAVAWKITHZ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-orexin A from human OX1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 415.32, ALogP 4.99, HBA 3, HBD 3, PSA 61.36, QED 0.51
Compound (SMILES): Cl.Nc1ncccc1-c1nc2ccc(-c3cccnc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: YWCLCYNIQGIGJF-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of full length unphosphorylated AKT2 (1 to 481 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAEG as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 433.52, ALogP 4.46, HBA 7, HBD 2, PSA 108.53, QED 0.43
Compound (SMILES): Nc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O[C@H]4[C@H]3F)O[C@H]5n3cnc4c(=O)[nH]c(N)nc43)c2n1
InChIKey: BEQZFQSKPLTLNX-MTZWDDMOSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 691.42, ALogP -1.78, HBA 20, HBD 7, PSA 335.44, QED 0.11
Compound (SMILES): CC[C@H](Nc1nc(N)nc(C)c1C#N)c1nc2cccc(NCCCCC(=O)NO)c2c(=O)n1-c1ccccc1
InChIKey: NXMKJFZABAEHHG-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex using PIP2 as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 541.62, ALogP 3.59, HBA 11, HBD 5, PSA 183.87, QED 0.11
Compound (SMILES): CN(C)c1ccccc1S(=O)(=O)[N-][N+](=O)[O-].[Ag+]
InChIKey: HWMZZXOOJXBQQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 244.25, ALogP 1.01, HBA 5, HBD 0, PSA 94.62, QED 0.58
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc(C(F)(F)F)c1
InChIKey: QGNQAWYEZXHCTL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at N-terminal Flag epitope tagged CB1 (unknown origin) expressed in HTLA cells assessed as increase of beta-arrestin recruitment by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.31, ALogP 4.57, HBA 3, HBD 1, PSA 41.99, QED 0.75