lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)nc(Cl)nc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: JBXCXRPFVBRNSC-HJSGNCTISA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells incubated for 7 hrs in absence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 58200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 692.86, ALogP -0.66, HBA 19, HBD 6, PSA 309.42, QED 0.11
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCCc1cccs1
InChIKey: RVULXXBAJKOFDU-XZOQPEGZSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 475.61, ALogP 4, HBA 5, HBD 1, PSA 71, QED 0.51
Compound (SMILES): CN(C)C(C)(C)CNc1nc(-c2ccncc2)nc2cnccc12
InChIKey: DKTKSNOAXMCFTA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 1 hr in presence of Fluo-SGKtide substrate by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 322.42, ALogP 2.84, HBA 6, HBD 1, PSA 66.83, QED 0.78
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)c1cncs1
InChIKey: XGPDPODYEGNQHX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 283.36, ALogP 3.03, HBA 5, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: LFKHMYMDYYVSHX-PJBFKGMESA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1835.02
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(/C=N/O)c4ccccc43)CC2)CC1
InChIKey: KXDZSADJKWDKCN-ATIASUJISA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 367.54, ALogP 5.3, HBA 4, HBD 1, PSA 40.76, QED 0.45
Compound (SMILES): COc1ccccc1[C@@H]1C(C(=O)C(C)C)=C([O-])C(=O)N1c1ccc(-c2ccsc2)cc1.[Na+]
InChIKey: KZWVKUWRMFLIAT-VZYDHVRKSA-M
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6BU-1 cells measured up to 3 mins by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 433.53, ALogP 5.55, HBA 5, HBD 1, PSA 66.84, QED 0.55
Compound (SMILES): NC(=O)c1ncc(-c2cc(NC(=O)C3CC3)ncc2Br)[nH]1
InChIKey: XZSWXQNWQOSVTK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) by ADP-Glo assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 350.18, ALogP 1.68, HBA 4, HBD 3, PSA 113.76, QED 0.78
Compound (SMILES): Cc1c(N2CCN(Cc3cncs3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: DQEFNSIPOZYHDM-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 602.66, ALogP 4, HBA 9, HBD 1, PSA 89.39, QED 0.31
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc(NCCCC(=O)NO)c2ccccc2n1
InChIKey: OQBTZSPSRKQWJQ-ZDUSSCGKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf21 insect cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.47, ALogP 2.56, HBA 9, HBD 5, PSA 153.63, QED 0.16
Compound (SMILES): Cc1c(Cc2ccc(NC(=O)Nc3ccc(F)c(F)c3)nc2)c(=O)oc2cc(O)c(C(C)(C)C)cc12
InChIKey: CAFVLUUNHSNUMT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation in human K562 cells
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 493.51, ALogP 6.01, HBA 5, HBD 3, PSA 104.46, QED 0.3
Compound (SMILES): CC(C)Oc1cc([C@@](Cc2ccccc2)(NC(=O)C(O)C(O)(C(F)(F)F)C(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
InChIKey: HFWCHVPVJMMLEE-ANWICMFUSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP assessed as reduction in [3H]CE/HDL transfer incubated for 4 hrs by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 707.51, ALogP 6.81, HBA 5, HBD 3, PSA 88.02, QED 0.18
Compound (SMILES): NCc1cccc(NS(=O)(=O)c2cc3ccccc3s2)c1
InChIKey: FTCRFCOBOHPZKG-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of hexahistidine-SUMO tagged Mycobacterium tuberculosis InhA expressed in Escherichia coli BL21(DE3) at preincubated for 10 mins with NADH before addition of 2-trans-octanoyl-CoA as substrate and measured after 20 mins by NADH oxidation detection based colorimetric assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 318.42, ALogP 3.16, HBA 4, HBD 2, PSA 72.19, QED 0.78
Compound (SMILES): COC(=O)c1nonc1NCn1cnnn1
InChIKey: JLMKTNVLZSGSMC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to MBP-tagged recombinant STAT5b-SH2 domain (unknown origin) using carboxyfluoresceine-labeled phosphotyrosine octapeptide incubated for 12 hrs by fluorescence polarization assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 225.17, ALogP -1.09, HBA 10, HBD 1, PSA 120.85, QED 0.65
Compound (SMILES): CO[C@]1(c2ccc(F)cc2)CC[C@@H](NC(=O)c2[nH]c(=O)[nH]c(=O)c2N)CC1
InChIKey: UHDRQMSENVGUJI-KSMLVUNXSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase expressed in African green monkey COS7 cells using HDL as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 376.39, ALogP 1, HBA 5, HBD 4, PSA 130.07, QED 0.63
Compound (SMILES): COc1c(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)nnn1Cc1ccccc1Cl
InChIKey: XPAIRFWCKMGLAK-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 579.01, ALogP 5.44, HBA 8, HBD 1, PSA 105.3, QED 0.3
Compound (SMILES): Cn1c(=O)c2[nH]c(SC/C(=N/O)c3ccc(Br)cc3)nc2n(C)c1=O
InChIKey: QMERXYUTIZNTAX-GRSHGNNSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR measured after 3 hrs by ELISA
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 424.28, ALogP 1.69, HBA 8, HBD 2, PSA 105.27, QED 0.29
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cn1cc(C(F)(F)F)cn1
InChIKey: IEQJDVJVSNZIGW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 471.44, ALogP 3.35, HBA 8, HBD 2, PSA 112.88, QED 0.46
Compound (SMILES): CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(C)(C)C)cc3)ccc21
InChIKey: OWYKIBVHACRAJN-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at full length human recombinant GCGR transfected in HEK293 cells assessed as inhibition of glucagon-stimulated cAMP by by LANCE assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 497.64, ALogP 6.59, HBA 4, HBD 2, PSA 84.22, QED 0.27
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3ccc4ccccc4n3)CC2)cc1Cl
InChIKey: IRHPWUVTAVAJRM-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.89, ALogP 4.75, HBA 4, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)COc2ccccc2Cl)c1C(=O)O
InChIKey: CZJKZDZMDNBDDN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD43
Assay: Inhibition of Flag-tagged TRPM4 (unknown origin) expressed in HEK293 cells assessed as reduction in intracellular Na+ influx after 45 mins by ANG2 dye-based fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 319.74, ALogP 3.36, HBA 3, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): Cc1ccccc1-n1nnnc1SCC(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: UHTFXBGCVLAXPN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluorescence assay
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 408.53, ALogP 2.41, HBA 7, HBD 0, PSA 67.15, QED 0.58
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: DKSWQOXHFGRAAX-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome production using L-DOPA as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 332.81, ALogP 3.44, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4ccc(C)cc4n3)s2)cc1OC
InChIKey: DUKVDAMVZCBAAY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.56, ALogP 3.81, HBA 10, HBD 2, PSA 119.74, QED 0.3
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2F)C1c1cccc(Br)c1)C1CC1
InChIKey: LZRAWLGPIYPQSJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 495.14, ALogP 5.23, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CC(C)Oc1cc([C@@](Cc2ccccc2)(NC(=O)C(N)C(O)C(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
InChIKey: WVECNNURJDVUPS-PUUKEUDRSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP assessed as reduction in [3H]CE/HDL transfer incubated for 4 hrs by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 638.53, ALogP 5.84, HBA 5, HBD 3, PSA 93.81, QED 0.22
Compound (SMILES): CCN(C(=O)OC)c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC2(c3ncccn3)CC2)c1
InChIKey: GTXYAGIZFYSRDP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 2a JFH1 NS5B RNA dependent RNA polymerase infected in human HuH7 replicon cells after 3 days by luciferase reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 637.67, ALogP 6.08, HBA 8, HBD 2, PSA 135.89, QED 0.2
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)OCOC(=O)OC(C)C)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: YZRLOQXLIIZRDE-JWQCQUIFSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 669.67, ALogP 4.32, HBA 11, HBD 4, PSA 203.17, QED 0.03
Compound (SMILES): Cc1cccc2nc3c(nc12)-c1ccccc1/C3=N/O
InChIKey: ZJWZDMQTDMVQQB-CYVLTUHYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Binding affinity to human full-length JNK1 (M1 to Q384 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 261.28, ALogP 3.15, HBA 4, HBD 1, PSA 58.37, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCC[C@@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)OC(=O)CCCCCCCCCCCCCCC
InChIKey: WQQRKSUBPVQXEM-PCMFEQGQSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue cells co-expressing NF-kappaB-SEAP reporter gene measured after 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 46.16 nM (pChEMBL 7.340000152587891)
Descriptors: MW 2358.22
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)[N-][N+](=O)[O-])cc1.[Ag+]
InChIKey: KPCLWOKOBJEQIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 58300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 244.25, ALogP 1.01, HBA 5, HBD 0, PSA 94.62, QED 0.58
Compound (SMILES): Cl.Cn1cnc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(Cl)cc4Cl)CCC(F)(F)CC3)CC2)c1
InChIKey: JRRWHQJYEHCISU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 = 5.29 nM (pChEMBL 8.279999732971191)
Descriptors: MW 550.46, ALogP 3.41, HBA 6, HBD 1, PSA 87.54, QED 0.6
Compound (SMILES): Cc1nnc(C)c2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC(C)C)nc12.O=C(O)C(F)(F)F
InChIKey: UJEOMEXMXGWGAP-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 428.49, ALogP 4.18, HBA 7, HBD 1, PSA 76.06, QED 0.65
Compound (SMILES): CN(C)CCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccccc12
InChIKey: AVJWGIXYWFOLIY-JLHYYAGUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wildtype FLT3 (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 396.52, ALogP 3.18, HBA 6, HBD 1, PSA 75.19, QED 0.66
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(Br)cc3C)n2)s1
InChIKey: MGZWMTDCTREEML-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells coexpressing Galpha15 assessed as increase in intracellular calcium flux in presence of mu opioid receptor antagonist naloxone and incubated for 1 hr measured for 90 secs at 1.5 sec interval by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.34, ALogP 5.7, HBA 5, HBD 1, PSA 37.81, QED 0.63
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCC(C)NC3=O)cc(C)c1Cl
InChIKey: DGNKJZHQXBKXBT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) in presence of 1% fetal bovine serum by fluorescence polarization assay
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 553.53, ALogP 7.12, HBA 5, HBD 1, PSA 61.08, QED 0.26
Compound (SMILES): C[C@]1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O
InChIKey: GMGAMGXAXJWAQR-GOSISDBHSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 423.4, ALogP 1.26, HBA 5, HBD 2, PSA 126.64, QED 0.55
Compound (SMILES): Fc1ccc(-c2nc3c(N4CCOCC4)nccn3c2-c2ccc3[nH]ncc3c2)cc1
InChIKey: CJGBAZTVYBREGN-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel gamma-8 subunit (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VHW5
Assay: Negative allosteric modulation of TARPgamma8 in rat hippocampal neurons assessed as inhibition of glutamate-induced current at 10 uM at -60 mV holding potential by patch-clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.44, ALogP 3.92, HBA 6, HBD 1, PSA 71.34, QED 0.48
Compound (SMILES): O=C(O)CCSc1[nH]c(=O)nc2[nH]c(=O)[nH]c12
InChIKey: YHVRCZUMYJDXNB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in porcine aorta epithelial cells assessed as reduction in [3H]-Glycine uptake at pH 7.5 by scintillation spectroscopy
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 256.24, ALogP -0.49, HBA 5, HBD 4, PSA 131.7, QED 0.43
Compound (SMILES): CC(C)N1C(=O)C(O)(CC(=O)c2ccco2)c2ccccc21
InChIKey: RJBJEIOYPGTGMX-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 299.33, ALogP 2.5, HBA 4, HBD 1, PSA 70.75, QED 0.88
Compound (SMILES): COc1ccc(N2CCN(c3nc4cc(N)ccc4o3)CC2)cc1
InChIKey: RYAZBVUTEHCVEP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 2097 nM (pChEMBL 5.679999828338623)
Descriptors: MW 324.38, ALogP 2.75, HBA 6, HBD 1, PSA 67.76, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(-c4ccc(C)cc4C)c3=O)noc1-2
InChIKey: CNRTYUNWLRJJEP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 472.55, ALogP 4.51, HBA 7, HBD 1, PSA 91.29, QED 0.47
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2n1)c1ccc(F)c(Cl)c1
InChIKey: VJFFXTDRWUNSPP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat liver MAO-A using p-tyramine as substrate preincubated for 15 mins and measured after 45 mins by resorufin-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.7, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(OCCC(=O)O)n2)c1C
InChIKey: GKGFPRXJRJCDDW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human Gal4-fused RXRalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 321.76, ALogP 3.34, HBA 5, HBD 2, PSA 84.34, QED 0.79
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cncnc3O)c(O)cc2Br)C1=O
InChIKey: BPADAFHDXLLOEP-DXNYSGJVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 438.26, ALogP 2.9, HBA 8, HBD 2, PSA 112.85, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O)[C@H](C)O
InChIKey: BXOCRJYXGNDJAV-BWYMENNZSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of human DKK1 in MC3T3E1/TetON-Wnt1/STF-Luc#5 cells assessed as DKK1 neutralizing activity by Wnt1-induced TCF/LEF luciferase reporter gene assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 4383.89
Compound (SMILES): CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc(OC)c(OC)cc12
InChIKey: LCPGVFAURAWTHD-JLHYYAGUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 438.55, ALogP 5.1, HBA 6, HBD 1, PSA 59.51, QED 0.42
Compound (SMILES): CCc1ccc(/C=N/NC(=O)C2=C(Cl)c3ccc(Cl)cc3C2)s1
InChIKey: AOQXJGFKAZTXFC-AWQFTUOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to GST-tagged PLK1 PBD (327 to 603 residues) (unknown origin) by NT-647 dye-based microscale thermophoresis analysis
Measurement: Kd = 83900 nM (pChEMBL 4.079999923706055)
Descriptors: MW 365.29, ALogP 4.62, HBA 3, HBD 1, PSA 41.46, QED 0.62
Compound (SMILES): NS(=O)(=O)CC(=O)NCCSc1nonc1/C(=N/O)Nc1ccc(F)c(C(F)(F)F)c1
InChIKey: PWUWDNMKGJYTPE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal GST-tagged IDO1 expressed in Escherichia coli Rosetta(DE3) pLysS using L-tryptophan as substrate measured after 1 hr by fluorescence assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 486.43, ALogP 0.97, HBA 9, HBD 4, PSA 172.8, QED 0.08
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(=O)n(O)c(=O)[nH]c3c2)c(C)c1
InChIKey: TYFCDFZSWJMJGQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity expressed in Escherichia coli using 32P-labeled template 31Trna RNA and DNA oligonucleotide 21P
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 375.41, ALogP 1.65, HBA 6, HBD 3, PSA 121.26, QED 0.6
Compound (SMILES): COC(=O)c1ccc(CNn2sc3ccccc3c2=O)cc1
InChIKey: JNUULGFTZZVLQV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of recombinant rat MGL expressed in human HeLa cells using 2-oleoylglycerol as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by LC-MS analysis
Measurement: IC50 = 93.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 314.37, ALogP 2.59, HBA 6, HBD 1, PSA 60.33, QED 0.75
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@@H](OC(C)(C)C)C(=O)O
InChIKey: TZXRURYHFBZSGH-HHHXNRCGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark condition by microbeta plate reader method
Measurement: Ki > 53000 nM (pChEMBL 4.276000022888184)
Descriptors: MW 503.57, ALogP 6.09, HBA 6, HBD 1, PSA 85.95, QED 0.35
Compound (SMILES): CC[C@](CO)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIKey: RKFFHZQKHIMLAH-IBGZPJMESA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human full-length MCR assessed as inhibition of receptor binding to co-activator peptide by PathHunter assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 392.91, ALogP 3.81, HBA 4, HBD 2, PSA 71.33, QED 0.67
Compound (SMILES): CNS(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
InChIKey: LXLFLPRRVVAAME-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli using S-(4-nitrophenacyl)glutathione as substrate preincubated for 2 mins followed by substrate addition by 4-NPG assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 297.16, ALogP 1.43, HBA 3, HBD 2, PSA 75.27, QED 0.83
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CCc2ccc(Cl)c(Cl)c2)CC1
InChIKey: PVMNTZBNKGVYJL-PMERELPUSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP1 (unknown origin) assessed as disruption in YAP1/OCT4 interaction by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 611.57, ALogP 6.03, HBA 5, HBD 1, PSA 84.94, QED 0.25
Compound (SMILES): O=C1COC2(CCN(CCc3ccccc3)CC2)CN1c1ccccc1
InChIKey: DHIDSSXNRVGMDP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 350.46, ALogP 3.13, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): Cc1cc(N2CC(C(=O)O)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: LYVVRBXEBODTED-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 312.35, ALogP 0.39, HBA 4, HBD 2, PSA 117.77, QED 0.84
Compound (SMILES): Nc1ccc(F)cc1NC(=O)c1ccc(CNC(=O)/C=C2\NC(=O)c3ccccc32)cc1
InChIKey: SMBDQRHZJSKHND-NDENLUEZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Fluor de Lys substrate by fluorescence assay relative to control
Measurement: IC50 = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 430.44, ALogP 3.06, HBA 4, HBD 4, PSA 113.32, QED 0.37
Compound (SMILES): CNC(=O)c1ccc2c(c1)ncn2-c1ccc(CC(=O)OC(C)(C)C)cc1
InChIKey: UGTLDBJIOSYXRR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of GSK657 binding to human RIPK1 (1 to 328) by fluorescence Polarization assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 365.43, ALogP 3.27, HBA 5, HBD 1, PSA 73.22, QED 0.72
Compound (SMILES): CCOP(=O)(Cc1cccc2ccccc12)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: WAXAJFBYROAOBS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated for 48 hrs
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 591.38, ALogP 5.8, HBA 8, HBD 4, PSA 133.9, QED 0.04
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)/C=C/c1ccc(NC(=O)c2cccc3ccccc23)cc1
InChIKey: SUTUNBYJUDPRBZ-WULFHVAMSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 415.45, ALogP 4.68, HBA 5, HBD 2, PSA 92.7, QED 0.33
Compound (SMILES): Fc1cccc(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)c1
InChIKey: RZLSBBVZWUHNTN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human recombinant TRPV1 expressed in CHO-K1 cells co-expressing aequorin incubated for 2.5 mins in presence of ATP followed by capsaicin addition by luminescence assay
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 347.4, ALogP 3.45, HBA 4, HBD 1, PSA 49.74, QED 0.62
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3cn(-c4ccccc4)nn3)cc2)S1
InChIKey: RNPWGOXUYNQYBW-YVLHZVERSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 catalytic activity using arachidonic acid as substrate pre-incubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 378.41, ALogP 3.17, HBA 7, HBD 1, PSA 86.11, QED 0.69
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCN(C)C[C@@H](C)COC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: WYUQBQYXHFALDV-VRAYXWLRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MDCK-MDR1 cells assessed as increase in calcein-AM accumulation incubated for 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 613.75, ALogP 7.17, HBA 8, HBD 0, PSA 83.53, QED 0.06
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnnc2-c2cccc(Cl)c2)cc1
InChIKey: WTKYYPXUPQLXBZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 440.98, ALogP 5.54, HBA 6, HBD 0, PSA 69.9, QED 0.33
Compound (SMILES): Cc1c(N2CCN(Cc3cccc([N+](=O)[O-])c3F)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: MIORZWSPBNFZCY-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 658.63, ALogP 4.59, HBA 9, HBD 1, PSA 119.64, QED 0.16
Compound (SMILES): Fc1cccc2c1nnn2CC1CC1
InChIKey: YBVRVUUTGXCDTF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 191.21, ALogP 1.98, HBA 3, HBD 0, PSA 30.71, QED 0.73
Compound (SMILES): CC(C)NC(=O)c1cc2ccc(Cl)cc2[nH]1
InChIKey: VYYNZLHFVSXXHB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human recombinant N-terminal His6-tagged 15-LOX1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 236.7, ALogP 2.96, HBA 1, HBD 2, PSA 44.89, QED 0.83
Compound (SMILES): CC1=C[C@@H]2/C=C(\C)CC[C@@H](O)C(=O)[C@H]3[C@H](C(=O)[C@]24C(=O)N[C@@H](CC(C)C)[C@@H]4[C@@H]1C)[C@@H]1O[C@H]3c2c(O)c(O)c(O)c(C)c21
InChIKey: KQRAUHDTXGNMBP-XGBDJWMISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins followed by substrate addition and measured every 1 min
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 579.69, ALogP 4.07, HBA 8, HBD 5, PSA 153.39, QED 0.2
Compound (SMILES): COc1cc(Nc2cc(NC(=O)Nc3c(Cl)cccc3Cl)ncn2)cc(OC)c1
InChIKey: ZOLGXEOLIHKKHY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR cytoplasmic domain (669-1210 AA) expressed in baculovirus using FAM-labelled peptide as substrate pre-incubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 434.28, ALogP 5.19, HBA 6, HBD 3, PSA 97.4, QED 0.49
Compound (SMILES): COc1ccccc1CN(C)CCCNC(=O)c1cc(O)c(C(=O)NCCCN(C)Cc2ccccc2OC)cc1O
InChIKey: NJSCDTCOFWTQCZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 9210 nM (pChEMBL 5.039999961853027)
Descriptors: MW 578.71, ALogP 3.62, HBA 8, HBD 4, PSA 123.6, QED 0.15
Compound (SMILES): COc1ccc(NC(=O)c2ccc(N3CCOCC3=O)cc2)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: RATPSKVJSGJTMF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2222 as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 479.92, ALogP 4.22, HBA 5, HBD 2, PSA 96.97, QED 0.55
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O
InChIKey: MRVVWYJOZPHQEW-VQIWHAAJSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1818.14
Compound (SMILES): COc1cccc(C#CCN2CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C2)c1
InChIKey: KBNIBHPDMAYIOC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.42, ALogP 0.31, HBA 8, HBD 0, PSA 74.29, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: XJZURCVUTVOMTM-HKBQPEDESA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 defatty-acylase activity using SFP3 as substrate measured at 5 mins interval for 60 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 565.8, ALogP 7.91, HBA 4, HBD 3, PSA 96.53, QED 0.13
Compound (SMILES): CCOc1c(Cl)cc(-c2nnc(-c3ccc(C(=O)O)cc3)o2)cc1Cl
InChIKey: GAEORWGJDOIUJM-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 379.2, ALogP 4.81, HBA 5, HBD 1, PSA 85.45, QED 0.69
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(n3cc(-c4ccccc4)c4c(Nc5ccccc5)ncnc43)C[C@@H]12
InChIKey: GGJHFBQUJBRFCC-RWKCYHQCSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase assessed as effect on reduced nicotinamide-adenine dinculeotide appearance using inosine as substrate in presence of NAD, ATP incubated for 4 hrs by IMPDH based coupled enzymatic assay based non-isotopic method
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 428.49, ALogP 2.9, HBA 7, HBD 4, PSA 103.43, QED 0.39
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: CVXGHYMKNLSQQP-PQZQEJJQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of recombinant human APJ expressed in rat Chem5 cells co-expressing Galpha15 by Calcium 6-QF dye based fluorescence assay
Measurement: EC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 1769.92
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: JTUGRWIMLKGCGS-ATYSXRIDSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 3682 nM (pChEMBL 5.429999828338623)
Descriptors: MW 2882.54
Compound (SMILES): CCOP(=O)(OCC)C1N=CC2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C21
InChIKey: GDBRUKFBBFJPAM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 402.75, ALogP 3.26, HBA 6, HBD 0, PSA 85.27, QED 0.54
Compound (SMILES): CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(OS(C)(=O)=O)c2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: BCMJYZVTFDNDOH-YMQHIKHWSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 467.5, ALogP 0.01, HBA 9, HBD 4, PSA 151.62, QED 0.41
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccc(F)cn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
InChIKey: NDLADMBXOKVXLV-GXTWGEPZSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 452.43, ALogP 2.04, HBA 9, HBD 3, PSA 118.24, QED 0.41
Compound (SMILES): O=C(c1cnc2ccc(N3CCCC3c3cc(F)ccc3F)cn12)N1CC[C@H](O)C1
InChIKey: KPMRPAWBVOFQMP-UCFFOFKASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using poly GT as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET Assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 412.44, ALogP 3.16, HBA 5, HBD 1, PSA 61.08, QED 0.72
Compound (SMILES): NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cnc(CNC(=O)c2cnn(-c3ccccc3)c2N)s1
InChIKey: PKNAVBBYRNLJDU-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 495.61, ALogP 2.4, HBA 8, HBD 4, PSA 158.02, QED 0.36
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: CNMCDZGHOKLFIR-HVVODUTASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 2883.5
Compound (SMILES): O=C(O)CC[C@H](NC(=O)NCC[C@@H](NC(=O)CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: JQPKPIVIQMPYRK-JKSUJKDBSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell extracts in presence of N-acetylaspartylglutamate by Amplex red glutamic acid dependent fluorescence-based NAALADase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 620.4, ALogP 0.77, HBA 6, HBD 7, PSA 211.23, QED 0.1
Compound (SMILES): N#CCSc1nc(N)c(C#N)c(-c2ccco2)c1C#N
InChIKey: LIYUZQVCQBZKJF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human A2B expressed in CHO cells assessed as stimulation of cAMP production by alphascreen assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 281.3, ALogP 2.28, HBA 7, HBD 1, PSA 123.42, QED 0.86
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: FLLUCKVQHNVCSY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 633.66, ALogP 7.25, HBA 7, HBD 1, PSA 89.99, QED 0.14
Compound (SMILES): CC1=C(C(=O)c2ccccc2)C(CC(C)C)C2=C(CCCC2=O)N1
InChIKey: RJFFDDLCRGJECN-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Positive allosteric modulation at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr in presence of 1 uM propionate by fluorescence plate reader assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 323.44, ALogP 4.42, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): O=C1c2cc(-c3ccnc(Nc4ccncc4)n3)ccc2CN1Cc1cccc(Cl)c1
InChIKey: PSWYMCATBGESGQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using lipid as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 427.9, ALogP 5.09, HBA 5, HBD 1, PSA 71.01, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NCc1cncc(C(N)=O)c1
InChIKey: IPXKPFIHNPASKD-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of kinase tracer 178 binding to recombinant human His-tagged DDR1 expressed in baculovirus infected Sf9 cells incubated for 1 hr by TR-FRET based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 3.97 nM (pChEMBL 8.399999618530273)
Descriptors: MW 428.41, ALogP 4.37, HBA 4, HBD 3, PSA 97.11, QED 0.54
Compound (SMILES): CC(C)(N)C(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: MYPGOQOVEQKGDN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 1 hr in presence of Fluo-SGKtide substrate by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 322.42, ALogP 3.01, HBA 6, HBD 2, PSA 89.61, QED 0.77
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)COC(C)=O
InChIKey: MFIBXOBOSOKFSC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR autophosphorylation in human A549 cells by Western blot analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 432.84, ALogP 4.07, HBA 7, HBD 2, PSA 102.44, QED 0.54
Compound (SMILES): COc1ccccc1S(=O)(=O)/C=C/c1cccnc1Cl
InChIKey: UCVHKMUOUDAFMV-CSKARUKUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 309.77, ALogP 3.19, HBA 4, HBD 0, PSA 56.26, QED 0.81