lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(C)c(OC(=O)c2c(C)c(C)c(OC(=O)c3c(C)c(Oc4c(C)c(C)c(C(=O)Oc5c(C)c(C)c(C(=O)O)c(OC)c5C)c(OC)c4C)c(O)c(C)c3O)c(C)c2OC)c(C)c(C)c1C(=O)O
InChIKey: BOFISKFABQHONR-UHFFFAOYSA-N
Target: Proteasome assembly chaperone 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BT73
Assay: Inhibition of PAC3 homodimer (unknown origin) protein-protein interaction
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 967.03, ALogP 10.3, HBA 15, HBD 4, PSA 240.11, QED 0.06
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C)CC4)cc3)c2C)cc(OC)c1C(N)=O
InChIKey: XIAQAOWQYMNJJB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 446.55, ALogP 3.59, HBA 6, HBD 1, PSA 80.92, QED 0.62
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCC(C)C3)n2)c1
InChIKey: OUZUTBZNSQTLSI-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 438.55, ALogP 4.49, HBA 6, HBD 2, PSA 87.46, QED 0.59
Compound (SMILES): Cc1c(-c2cccc(OC(F)(F)F)c2)[nH]c2c(=O)n(CCCO)c(=O)n(C)c12
InChIKey: KKSJHWFRIAXECD-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 397.35, ALogP 2.28, HBA 6, HBD 2, PSA 89.25, QED 0.69
Compound (SMILES): O=C1CSC(=O)N1Cc1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: QXLZMRCNTHGEAR-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 29970 nM (pChEMBL 4.519999980926514)
Descriptors: MW 345.41, ALogP 3.5, HBA 6, HBD 1, PSA 79.2, QED 0.78
Compound (SMILES): O=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c2)oc2cc(OS(=O)(=O)[O-])cc(OCc3cn(CCCCCCCCn4c(-c5ccc(OS(=O)(=O)[O-])cc5)nc5ccccc5c4=O)nn3)c12.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: KUEOITDOISMABR-UHFFFAOYSA-I
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Direct inhibition of human Lys-plasmin preincubated for 5 mins followed by Spectrozyme PL addition by spectrophotometric method
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 1132.08
Compound (SMILES): CN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Br
InChIKey: PZZAKNGOXXCFDM-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Competitive displacement of [11C]GSK1482160 from human recombinant P2X7 receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method based radioligand competitive binding assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 379.18, ALogP 2.7, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): Nc1ccc2oc(N3CCN(C(=O)c4ccccc4F)CC3)nc2c1
InChIKey: NSSSJRCYPMEFCN-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 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 340.36, ALogP 2.51, HBA 5, HBD 1, PSA 75.6, QED 0.73
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(C)(C)O)c3)c2cc1[C@H]1CC[C@H](C(=O)N(C)C)CC1
InChIKey: UWGCXNXDZKANSY-HMXCVIKNSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 504.68, ALogP 5.71, HBA 6, HBD 2, PSA 87.58, QED 0.43
Compound (SMILES): O=C(O)c1cccc(Nc2ncnc3[nH]cnc23)c1
InChIKey: NZFGUEMTOQQQHM-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of recombinant human topoisomerase 2alpha using supercoiled pNO1 plasmid as substrate after 30 mins by SYBR-GOLD staining based fluorimetric analysis
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 255.24, ALogP 1.79, HBA 5, HBD 3, PSA 103.79, QED 0.66
Compound (SMILES): C#CCN(CC#C)CCCCOc1ccc(S(N)(=O)=O)cc1
InChIKey: GOFLUTLYXREFIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 816.7 nM (pChEMBL 6.090000152587891)
Descriptors: MW 320.41, ALogP 1.06, HBA 4, HBD 1, PSA 72.63, QED 0.55
Compound (SMILES): COc1ccc(/C=C/C(=O)c2c(OC)cc(OC)c(CC=C(C)C)c2O)cc1
InChIKey: NWEANQPEFZILBL-UKTHLTGXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human MCF7/Dox cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 12.5 uM after 48 hrs by MTT assay (Rvb = 51.19 +/- 0.95 microM)
Measurement: IC50 = 20720 nM (pChEMBL 4.679999828338623)
Descriptors: MW 382.46, ALogP 4.82, HBA 5, HBD 1, PSA 64.99, QED 0.4
Compound (SMILES): CC(C)c1[nH]nc(C(=O)NC2CCN(S(=O)(=O)c3cccc(NC(=O)/C=C/CN(C)C)c3)CC2)c1NC(=O)c1c(Cl)cccc1Cl.O=C(O)C(F)(F)F
InChIKey: OCFAJQAEMNSELE-RRAJOLSVSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 690.65, ALogP 4.73, HBA 7, HBD 4, PSA 156.6, QED 0.21
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)OC(=O)c2cccc(-c3noc(-c4ccccc4F)n3)c2)[C@H](O)[C@@H]1O
InChIKey: XGTSAMZIYGBAIU-SXTNBDNLSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase using ATP and D-luciferin in presence of Coenzyme A and DL-cysteine by luminescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 613.46, ALogP 1.86, HBA 15, HBD 4, PSA 231.06, QED 0.18
Compound (SMILES): CC(C)C/C(=N\NC(N)=S)c1ccccc1
InChIKey: ULZWWKRPQNPHKQ-SDNWHVSQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase in mouse B16 cells using L-DOPA as substrate preincubated for 72 hrs followed by substrate addition and measured after 30 mins
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 235.36, ALogP 2.27, HBA 2, HBD 2, PSA 50.41, QED 0.48
Compound (SMILES): C#CCOCc1ccnc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)c1
InChIKey: YFXBIIDXMTUIMX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate in presence of [gamma-33P]ATP incubated for 30 mins by liquid scintillation counting assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 390.44, ALogP 3.56, HBA 4, HBD 2, PSA 83.56, QED 0.6
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: JFZNHDBCMXCIJU-GLKFRPCRSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2637.08
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)NCCCC[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](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](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](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](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)[C@@H](C)O)C(C)C
InChIKey: PSXXVJFOZWMALS-GPQQSIORSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 3271.7
Compound (SMILES): Cc1ncc(-c2cc(F)c(O)c(F)c2)cc1-c1cc(F)c(O)c(F)c1
InChIKey: PMRGRXLXKYUDIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of full length wild-type VRK1 (unknown origin) expressed in insect cells using ULight-Histone 3-Thr3 peptide as substrate incubated for 30 mins followed by substrate addition further incubated for 75 mins by fluorescence based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 349.28, ALogP 4.69, HBA 3, HBD 2, PSA 53.35, QED 0.66
Compound (SMILES): CC(C)n1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIKey: MBINGQNMLXZAIU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.52, ALogP 5.19, HBA 7, HBD 3, PSA 123.89, QED 0.41
Compound (SMILES): CCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: XTWHGAPQDPDHPH-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGAKRHRKV-biotin) from His6/FLAG-tagged TEV fused ATAD2 bromodomain (981 to 1121 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 330.84, ALogP 2.86, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): Fc1ccc(-c2nc3ccc(N4CC5CC4CN5)nn3c2-c2ccncc2)cc1
InChIKey: CFBORTHRXUCBPD-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein as substrate after 2 hrs in presence of [33P]-ATP by scintillation counting analysis
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 386.43, ALogP 3.15, HBA 6, HBD 1, PSA 58.35, QED 0.59
Compound (SMILES): O=C(c1cc(-c2ccc(=O)[nH]c2)on1)N1CCC(Cc2ccccc2)CC1
InChIKey: DYKBECSGWWJCID-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B receptor in rat brain cerebral cortex membranes incubated for 120 mins by liquid scintillation counting method
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 363.42, ALogP 3.12, HBA 4, HBD 1, PSA 79.2, QED 0.77
Compound (SMILES): COc1c(-c2ccc(F)c(F)c2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
InChIKey: SPOFGYMRAHKMQE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP4 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 487.46, ALogP 5.43, HBA 4, HBD 2, PSA 92.7, QED 0.38
Compound (SMILES): CC(C)Oc1cc2ncnc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c2c2c1OCCO2
InChIKey: MSRVUAFGIKKCJT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST-tagged VEGFR2 cytoplasmic domain (790 to 1356 residues) expressed in baculovirus expression system using Ulight-JAK-1(Tyr1023) peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrometric method
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 558.49, ALogP 6.78, HBA 7, HBD 2, PSA 103.83, QED 0.25
Compound (SMILES): Nc1nc2c(s1)CCN(CCCCN1CCN(c3ncccn3)CC1)CC2
InChIKey: SITUEGLHNDXECQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in CHO-K1 cell membrane incubated for 2 hrs by MicroBeta Trilux scintillation counting method
Measurement: Ki = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 387.56, ALogP 1.52, HBA 8, HBD 1, PSA 74.41, QED 0.75
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(C(=O)O)cc1
InChIKey: ONVWOXXFKHGWTI-CYBMUJFWSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.39, ALogP 3.28, HBA 4, HBD 2, PSA 84.22, QED 0.74
Compound (SMILES): N=C(N)c1ccc(NCc2nc(-c3ccccc3)c[nH]2)cc1OCC(=O)NCC1CC1
InChIKey: RZQUERSYMCZRME-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant 6His-Q-FLAG tagged human KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by fluorescence intensity assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 418.5, ALogP 2.88, HBA 5, HBD 5, PSA 128.91, QED 0.26
Compound (SMILES): Nc1nc2[nH]c(CCNC(=O)c3ccc(C(=O)NCc4cccnc4)cc3)cc2c(=O)[nH]1
InChIKey: XVEHMXAYEWAUAY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolic acid as substrate in presence of NADPH after 15 mins by microplate reader analysis
Measurement: IC50 = 37.94 nM (pChEMBL 7.420000076293945)
Descriptors: MW 431.46, ALogP 1.13, HBA 6, HBD 5, PSA 158.65, QED 0.29
Compound (SMILES): CNC(=O)Nc1cc(Oc2c(F)cccc2F)c(Br)cn1
InChIKey: ZYQONBSSQQQJCH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ and glucose 6-phosphate 4% human serum albumin by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.14, ALogP 3.67, HBA 3, HBD 2, PSA 63.25, QED 0.88
Compound (SMILES): CCCC(=O)CS(=O)(=O)NC1CCOC1=O
InChIKey: YKKDMAGMJTYQSG-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Aliivibrio fischeri LuxR by luminescence method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 249.29, ALogP -0.41, HBA 5, HBD 1, PSA 89.54, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QHMWSZWQWAVRIK-URXCWVBPSA-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 = 32865 nM (pChEMBL 4.480000019073486)
Descriptors: MW 3107.76
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccccc1C(=O)OC)c(=O)n2C
InChIKey: RYCQOHVTWIZBAD-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insect cells using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 = 2.91 nM (pChEMBL 8.539999961853027)
Descriptors: MW 464.53, ALogP 0.68, HBA 10, HBD 1, PSA 117.38, QED 0.44
Compound (SMILES): COc1ccc2oc(=O)n(CC(=O)N3CCC(N4CCCC4)CC3)c2c1
InChIKey: SCXCDZFPLWHNTB-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 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.43, ALogP 1.69, HBA 6, HBD 0, PSA 67.92, QED 0.83
Compound (SMILES): CCC(=O)C(=O)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: ZFZGZWSOLORCTD-YKOWGRMDSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using AAPV-pNA as substrate preincubated for 15 mins followed by substrate addition and measured every 15 secs for 5 mins
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 453.58, ALogP 2.22, HBA 6, HBD 2, PSA 121.88, QED 0.52
Compound (SMILES): C[C@H](c1ccnc(Nc2nc3ccc(-c4cnn(CC5CC5)c4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIKey: WEFRCKPVMWDRAK-GOSISDBHSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 552.61, ALogP 5.13, HBA 7, HBD 2, PSA 94.97, QED 0.31
Compound (SMILES): Cc1ccc2c(Cc3cc4ccccc4[nH]3)c[nH]c2c1
InChIKey: FJXXGXJCSCYUNU-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 in HepG2 cells incubated for 48 hrs by AlphaLISA assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 260.34, ALogP 4.55, HBA 0, HBD 2, PSA 31.58, QED 0.53
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)n2nc(COc3ccnc(C(F)(F)F)c3)cc2n1
InChIKey: WZTHJWNYBIKZNF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 431.35, ALogP 3.63, HBA 6, HBD 1, PSA 95.4, QED 0.49
Compound (SMILES): COc1ccc(Cl)cc1NC[C@H]1[C@H](c2ccc(S(N)(=O)=O)cc2)C1(C)C
InChIKey: LWWDCTBUJUEFDE-YJBOKZPZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Positive allosteric modulatory activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as potentiation of acetylcholine response at -70 mV holding potential preincubated for 30 secs followed by co-application with acetylcholine by manual patch clamp assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 394.92, ALogP 3.85, HBA 4, HBD 2, PSA 81.42, QED 0.78
Compound (SMILES): Fc1cccc2c1C(C1CCN(c3ccc(N4CCOCC4)cc3)CC1)n1cncc1-2
InChIKey: SACYRIVKHXSDPC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli Rosetta measured after 1 hr by microplate reader analysis
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 418.52, ALogP 4.35, HBA 5, HBD 0, PSA 33.53, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CCC(n3cc(Cc4ccc(Br)cc4)nn3)CC2)cc1
InChIKey: MYWPLSGJYYMFDL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]methyl-spiperone from recombinant human D4.4 receptor measured after 60 mins by scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 456.34, ALogP 4.38, HBA 6, HBD 0, PSA 77.09, QED 0.41
Compound (SMILES): O=C(O)c1cccc(C(=O)N2CCCC2)n1
InChIKey: VHRINNVKMJWRHB-UHFFFAOYSA-N
Target: Bifunctional UDP-N-acetylglucosamine 2-epimerase/N-acetylmannosamine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y223
Assay: Binding affinity to His-tagged human MNK expressed in Escherichia coli BL21(DE3) in presence of ATP by 9F-NMR spectroscopy analysis
Measurement: Kd = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 220.23, ALogP 1.02, HBA 3, HBD 1, PSA 70.5, QED 0.81
Compound (SMILES): COc1cccc(C(=O)CC2C(=O)Nc3ccc(Cl)cc32)c1
InChIKey: JVHAEYVHKNLROE-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 315.76, ALogP 3.66, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): O=C1/C(=C/c2cc3oc(=O)[nH]c3cc2Br)Sc2ncccc21
InChIKey: JZKAKKZDEGBESI-XGICHPGQSA-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 >= 10000 nM (pChEMBL 5)
Descriptors: MW 375.2, ALogP 3.61, HBA 5, HBD 1, PSA 75.96, QED 0.66
Compound (SMILES): CN(C)CCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5nccnc5[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: YQHYRNLWHCPXOV-YFAHWBCYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated drug resistance in human KBV cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 10 uM after 72 hrs by MTT assay (Rvb = 398.34 +/- 0.58 uM)
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 591.88, ALogP 6.76, HBA 6, HBD 1, PSA 75.55, QED 0.22
Compound (SMILES): O=C(N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)N1CCCC1
InChIKey: OSOGOCAZYJXLDZ-KKWITKANSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 919.19, ALogP 10.02, HBA 8, HBD 2, PSA 131.08, QED 0.13
Compound (SMILES): COCn1cc(-c2cc(OC)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IGTHGILCQFTUJC-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 394.48, ALogP 1.91, HBA 9, HBD 1, PSA 109.33, QED 0.65
Compound (SMILES): Fc1cccc(Cl)c1CNc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: RWUYZSWEKKVZOE-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK293 cells assessed as reduction in R848-induced NFkappaB production incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.78, ALogP 7.92, HBA 2, HBD 1, PSA 21.26, QED 0.39
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)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)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](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: MFNXCKGLHBBNFR-XDAWLFLMSA-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 = 4.74 nM (pChEMBL 8.319999694824219)
Descriptors: MW 2388.76
Compound (SMILES): Cc1cnn(Cc2nc3cnc4ccc(C#N)cc4c3n2C2CN(C)CC2(F)F)n1
InChIKey: SXIUZTAWZDYLBB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild-type GST-tagged LRRK2 (unknown origin) expressed in baculovirus expression system using fluorescein-labeled LRRKtide as substrate after 30 mins by Lanthascreen assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 408.42, ALogP 2.53, HBA 8, HBD 0, PSA 88.45, QED 0.52
Compound (SMILES): Cn1nc(COc2cc(F)c(F)c(F)c2)c2c1CCN(C(=O)Nc1ccc(Cl)cc1)C2
InChIKey: KGUCQEHXCJRRMH-UHFFFAOYSA-N
Target: Pendrin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R155
Assay: Inhibition of mouse PDS stably expressed in FRT cells coexpressing EYFP-H148Q/I152L/F46L assessed as reduction in I-/Cl- exchange incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 450.85, ALogP 4.66, HBA 4, HBD 1, PSA 59.39, QED 0.59
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: OBRUTDACTBIBFE-XJBZHTPNSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 1761.92
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc(C2(C)NC(=O)N(CC(=O)c3ccc(F)cc3F)C2=O)cc1
InChIKey: PYUHXZUDKSZTRH-UHFFFAOYSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 479.51, ALogP 3.16, HBA 5, HBD 2, PSA 112.65, QED 0.42
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4ccc(OC(F)F)cc4)CC3)n[nH]c2N1
InChIKey: OSYYCKSSHVNKDQ-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 446.38, ALogP 3.49, HBA 5, HBD 3, PSA 90.48, QED 0.63
Compound (SMILES): CCCCN(CCCC)CC(O)c1cc(Cl)cc2cc(-c3ccc(Cl)c(Cl)c3)ccc12
InChIKey: KBFAQCHKZADMIC-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 478.89, ALogP 8.4, HBA 2, HBD 1, PSA 23.47, QED 0.32
Compound (SMILES): COc1ccc(O)c(C(=O)NNC(=O)c2cc3cccc(OC)c3oc2=O)c1
InChIKey: NYQREEVOYKWEJT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 subtype C recombinant integrase strand transfer activity preincubated for 45 mins with double-stranded biotinylated donor DNA followed by addition of double stranded FITC-labelled target DNA and measured after 60 mins relative to control
Measurement: IC50 = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 384.34, ALogP 1.59, HBA 7, HBD 3, PSA 127.1, QED 0.46
Compound (SMILES): O=C(Nc1ccc(I)cc1)c1cncc(N2CC3CC(C2)N3)c1
InChIKey: SWFOYAMAGZFBGV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane
Measurement: Ki = 0.366 nM (pChEMBL 9.4399995803833)
Descriptors: MW 420.25, ALogP 2.49, HBA 4, HBD 2, PSA 57.26, QED 0.75
Compound (SMILES): Nc1nonc1/C(=N/O)NC1Cc2cc(F)ccc21
InChIKey: DNQWIIKSOJCIHR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant His-tagged IDO1 (unknown origin) expressed in Escherichia coli preincubated for 30 mins followed by substrate tryptophan addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 263.23, ALogP 0.81, HBA 6, HBD 3, PSA 109.56, QED 0.32
Compound (SMILES): CC(C)(C)c1ccccc1NC(=O)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIKey: QCPACTFNNCNRGM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full-length N-terminal 6-His-tagged human BTK expressed in baculovirus infected Sf21 insect cells using fluorescent-labeled polyGAT peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 468.61, ALogP 6.28, HBA 4, HBD 3, PSA 85.94, QED 0.33
Compound (SMILES): COc1csc(-c2cc(Nc3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1
InChIKey: GICBKNLSDBAJQI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 369.49, ALogP 3.64, HBA 6, HBD 2, PSA 56.42, QED 0.72
Compound (SMILES): CS(=O)(=O)CCNC(=O)c1cccc(CNc2cc(CN)cc(C(F)(F)F)n2)c1.Cl
InChIKey: TUUQFUGTUZRMEB-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 430.45, ALogP 1.95, HBA 6, HBD 3, PSA 114.18, QED 0.59
Compound (SMILES): c1ccc(Sc2nn3cc(-c4cc5ccccc5o4)nc3s2)cc1
InChIKey: OACORCRSMZNCFQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full-length human PAR4 expressed in HEK293 cells assessed as inhibition of AYPGKF-induced intracellular calcium mobilization preincubated for 30 mins followed by AYPGKF addition and measured by calcium indicator-based FLIPR assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 349.44, ALogP 5.36, HBA 6, HBD 0, PSA 43.33, QED 0.44
Compound (SMILES): C=C[C@H]1CN2CC[C@]3(O)C(=Nc4ccccc43)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: AWIMFNRKWCFEBE-BRSGZFOASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHOK1 cells incubated for 16 hrs followed by forskolin-stimulation and measured after 2 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.46, ALogP 2.56, HBA 6, HBD 1, PSA 71.36, QED 0.38
Compound (SMILES): Brc1ccc2c(c1)C1(CCCCC1)c1cc(Br)ccc1N2CCc1nnn[nH]1
InChIKey: FTOAFLOWYDAFSD-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of K2P2.1 (unknown origin) expressed in Xenopus oocytes assessed as effect on channel currents at -80 mV holding potential by two-electrode voltage clamp assay
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 503.24, ALogP 5.67, HBA 4, HBD 1, PSA 57.7, QED 0.5
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc3cc[nH]c3c2)cc1
InChIKey: VBJDWNGUNIQWKM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor-alpha (unknown origin) by ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 261.28, ALogP 3.29, HBA 2, HBD 2, PSA 68.68, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CCC#N)c4ncnc(N)c34)cc2)no1
InChIKey: YWNGZCYLQFXXHD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 444.5, ALogP 4.52, HBA 8, HBD 3, PSA 147.68, QED 0.41
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H]1CSSC[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](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: IBDVDVIZFUJWGP-VFZHCUGZSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2886.52
Compound (SMILES): CCOc1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: ILRQQKOWIRUYNJ-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 375.49, ALogP 1.84, HBA 7, HBD 1, PSA 103.53, QED 0.83
Compound (SMILES): Cc1cc(C#N)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: KJOMXGNEWQUQGO-SSDOTTSWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 217.22, ALogP 1.67, HBA 4, HBD 1, PSA 70.32, QED 0.67
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C(C)=O)C(C)(C)C
InChIKey: RFPBLNFCSNMAEW-KFKAGJAMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10 (unknown origin) assessed as blockage of TNF-alpha shedding
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 405.54, ALogP 2.53, HBA 4, HBD 3, PSA 98.74, QED 0.43
Compound (SMILES): N#C/C(C(=O)Nc1nccs1)=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: MWRONTMYSQNVLN-YFHOEESVSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 348.3, ALogP 1.89, HBA 9, HBD 4, PSA 169.61, QED 0.16
Compound (SMILES): CC(C)c1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O
InChIKey: LNBMEZIHTDMQSY-XGICHPGQSA-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 >= 10000 nM (pChEMBL 5)
Descriptors: MW 356.24, ALogP 3.94, HBA 4, HBD 1, PSA 57.61, QED 0.82
Compound (SMILES): CC(C)c1ccc(C(=O)C2CCN(C(=O)c3cccc(O)c3)CC2)cc1
InChIKey: HDLDYSDNTPFALY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate after 30 mins
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 351.45, ALogP 4.25, HBA 3, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): Cc1cccnc1-c1cc2n(n1)CCN(C(=O)c1ccccc1)C2
InChIKey: UTTAYFLZNPGEQJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells assessed as L-glutamate-induced intracellular calcium mobilization incubated for 20 mins before L-glutamate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 2.91, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CN(C)CCCCCNC(=O)c1nn(C)cc1NC(=O)c1cccc(-c2ccnc(NCC3CC3)c2)n1
InChIKey: FVTHPBDCWNKUGH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant N-terminal GST-tagged full-length IRAK4 expressed in baculovirus infected Sf9 insect cells using 5FAM-RKRQGSVRRRVH-COOH as substrate in presence of ATP by IMAP fluorescence polarization assay
Measurement: IC50 = 2197 nM (pChEMBL 5.659999847412109)
Descriptors: MW 504.64, ALogP 3.41, HBA 8, HBD 3, PSA 117.07, QED 0.31
Compound (SMILES): Cc1nn(C)cc1-c1cnc(C(=O)N[C@@H]2CCN(C#N)C2)c(F)c1
InChIKey: NBNOQFSROZEDEU-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 328.35, ALogP 1.21, HBA 6, HBD 1, PSA 86.84, QED 0.86
Compound (SMILES): NC(=O)c1cccc(CC[C@@H](CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: OVILUYXGHWDAKR-GGPTZFPQSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium level using quinoline as substrate in presence of SAM and measured every 27 seconds for 5.5 mins by fluorescence-based assay
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 513.56, ALogP -0.04, HBA 11, HBD 6, PSA 225.72, QED 0.2
Compound (SMILES): C[C@H]1COCCN1c1cc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2)n1
InChIKey: VOWMWTUHMOOQJF-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant N-terminal His6-tagged PI3K p110alpha (unknown origin) incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 406.44, ALogP 2.12, HBA 8, HBD 1, PSA 89.63, QED 0.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(N)=O)C(C)C
InChIKey: FCYYMFYWCNZUDH-HMDITHAASA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 2603.06
Compound (SMILES): Cc1nc(-c2ccc3ccccc3c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: SOBUSVMVMWQPCA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.44, ALogP 4.95, HBA 3, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C#N)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: YNRIGCXLERMOHT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL-17A secretion incubated for 4 days by HTRF assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 478.41, ALogP 4.55, HBA 4, HBD 1, PSA 87.03, QED 0.62
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: RRBXLZNOESGCKE-PFAGHSOOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR stably expressed in CHOK1 cells by NFAT-luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 988.58, ALogP -0.52, HBA 11, HBD 11, PSA 320.13, QED 0.06
Compound (SMILES): Cc1cnc(-c2nc(C(=O)N[C@@H](C)c3ccc(C(=O)NO)cc3)c(C3CC3)s2)s1
InChIKey: QJHZANZKPYWQHQ-NSHDSACASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6/GST-tagged human HDAC1 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence based assay
Measurement: IC50 = 19.87 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.54, ALogP 4.06, HBA 7, HBD 3, PSA 104.21, QED 0.41
Compound (SMILES): CN1CCC(Cn2nc(-c3ccc4cc(OC5COC5)ccc4c3)c3c(N)ncnc32)CC1
InChIKey: FBMBQQZLOHFUJY-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 444.54, ALogP 3.35, HBA 8, HBD 1, PSA 91.32, QED 0.5
Compound (SMILES): OC[C@H]1[C@H](O)[C@@H](O)[C@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: XVYLNHVEAOOEGI-LJNKJDIJSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of NLGase in human SH-SY5Y cells using MUG-Gluc as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of AMP-DNM by fluorescence based assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 397.56, ALogP 1.15, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): COc1nc(N)nc(Nc2cc(S(N)(=O)=O)ccc2N[C@@H](c2cccc3c2OC(F)(F)O3)c2ncccc2Cl)n1
InChIKey: BAQOPDGRUNKWLM-KRWDZBQOSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of 0.05 nM DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosome as substrate and [3H]SAM as co-factor preincubated for 30 mins followed by substrate and cofactor addition and measured after 180 mins by scintillation proximity assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 592.97, ALogP 3.42, HBA 12, HBD 4, PSA 189.49, QED 0.23
Compound (SMILES): Nc1cccc(C(=O)NC(C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)c1
InChIKey: TVGFEJSDXFGWQP-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 415.37, ALogP 3.33, HBA 4, HBD 4, PSA 104.45, QED 0.22
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)C(F)c5ccccc5)cc4)c12)CCC3
InChIKey: DIIRQVRVHUTGJL-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 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 401.45, ALogP 4.14, HBA 5, HBD 2, PSA 85.83, QED 0.54
Compound (SMILES): O=C(c1ccccc1)N1CCn2nc(-c3ccncc3)cc2C1
InChIKey: JJFUWLWMRSDLID-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells assessed as L-glutamate-induced intracellular calcium mobilization incubated for 20 mins before L-glutamate addition
Measurement: IC50 = 1293 nM (pChEMBL 5.889999866485596)
Descriptors: MW 304.35, ALogP 2.6, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): Cc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2CCC(C)CC2)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1
InChIKey: GPLQQRQFQGLNFU-RKQIBMIGSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 659.92, ALogP 4.04, HBA 8, HBD 4, PSA 160.35, QED 0.22
Compound (SMILES): CN(Cc1[nH]c(=O)[nH]c(=O)c1I)CC(O)CO
InChIKey: MWLSVAIYCAMUSK-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of recombinant human thymidine phosphorylase expressed in Escherichia coli Rosetta (DE3) cells using thymidine as substrate after 1 min by UV/visible spectrophotometry
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 355.13, ALogP -1.55, HBA 5, HBD 4, PSA 109.42, QED 0.48