lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c(=O)c2C1c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIKey: LZBZZACHAOGCPH-IOKPTTSLSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 2 to 6 mins
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 828.74, ALogP 1.43, HBA 22, HBD 1, PSA 288.16, QED 0.11
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2cccc(OCC3CCNCC3)c2)cc(OC)c1OC.Cl
InChIKey: XGUCNWPOKBWOJB-USRGLUTNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.51, ALogP 3.74, HBA 6, HBD 2, PSA 78.05, QED 0.6
Compound (SMILES): C[C@H]1CN(c2nc(N)nc3c2S(=O)(=O)CC3)[C@@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: DPHFLPMHQWTKGY-LRDDRELGSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells after 80 mins by fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.97, ALogP 2.04, HBA 10, HBD 1, PSA 128.48, QED 0.46
Compound (SMILES): COc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)CC(C)(C)CC4=O)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC
InChIKey: NKSAGCMERZDMGS-FCHUYYIVSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 552.67, ALogP 3.22, HBA 7, HBD 0, PSA 108.82, QED 0.5
Compound (SMILES): C=CCN1CCN(c2ccc(C(=O)Nc3n[nH]c4nc(-c5c(Cl)c(OC)cc(OC)c5Cl)ccc34)cc2)CC1
InChIKey: CYOLKPKOHSHVTL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 567.48, ALogP 5.51, HBA 7, HBD 2, PSA 95.61, QED 0.27
Compound (SMILES): Cc1nn(C)cc1Nc1cc(N2CCC[C@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)ccn1
InChIKey: VYZQBCBXXUMGTR-SFHVURJKSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human N-terminal GST-tagged ROS1 (catalytic domain 1883 - 2347 residues) expressed in baculovirus system assessed as decrease in substrate phosphorylation using TK peptide as substrate preincubated with enzyme for 30 mins followed by substrate addition by HTRF method
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 488.51, ALogP 4.3, HBA 7, HBD 2, PSA 84.31, QED 0.52
Compound (SMILES): CCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIKey: QXABBCNGVAKXNW-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 433.52, ALogP 5.02, HBA 7, HBD 3, PSA 123.89, QED 0.41
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C(C)C
InChIKey: NMUDZNRXZXDYEQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 273.2 nM (pChEMBL 6.559999942779541)
Descriptors: MW 282.35, ALogP 2.55, HBA 6, HBD 2, PSA 95.64, QED 0.75
Compound (SMILES): Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)n2nc(SCc3ccc([N+](=O)[O-])cc3)nc2n1
InChIKey: NDOIKZONHAFDLC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 32560 nM (pChEMBL 4.489999771118164)
Descriptors: MW 490.59, ALogP 4.13, HBA 10, HBD 1, PSA 104.73, QED 0.23
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CF)ccc1Cl
InChIKey: MRXJEUWSTIBQFI-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.74, ALogP 1.5, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): COC(=O)C1=C(C(C)C)NC(=S)N[C@H]1/C=C/c1ccc(C(F)(F)F)cc1
InChIKey: OHTUJIPKWFNLOY-PPGNKHEKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as reduction in nitrophenol production using pNPP as substrate incubated for 30 mins by EnVisionMultilable plate reader based method
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 384.42, ALogP 3.65, HBA 3, HBD 2, PSA 50.36, QED 0.61
Compound (SMILES): O=C(CCn1cccn1)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
InChIKey: OUTZOAVBHGRYDR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.92, ALogP 2.81, HBA 7, HBD 2, PSA 109.46, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)CN(CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC1CCC1)CN(CC(=O)N[C@@H](C)CN(CC(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FEPGCCQAGSSWRN-FBVSLTPNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 expressed in Escherichia coli expression system by using (FITC)-labeled p53 peptide based fluorescence polarization competitive assay
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1945.88
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc(C)c2O1)CC/C=C(\C)C(=O)[O-].[Na+].[Na+]
InChIKey: VJKILDBAPSMAKI-MMAQEUAZSA-L
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at His-tagged PXR-LBD/SRC-1p (unknown origin) expressed in Escherichia coli BL21(DE3) by coactivator recruitment based Alpha-screen assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 602.72, ALogP 4.61, HBA 8, HBD 5, PSA 162.98, QED 0.16
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2OCCOC2(c2ccccc2)c2ccccc2)CC1
InChIKey: UJRXZWAABVTTPQ-HHHXNRCGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]Prazosin from human recombinant alpha 1A adrenergic receptor expressed in CHO cells incubated for 30 mins by radioligand competition binding assay
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 444.58, ALogP 4.18, HBA 5, HBD 0, PSA 34.17, QED 0.57
Compound (SMILES): C=CC(=O)Nc1nc(-c2ccccc2F)cs1
InChIKey: OMZORENUQLLSLU-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 248.28, ALogP 3.07, HBA 3, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): COc1cc(/C=C/CNC(=O)c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)cc(OC)c1O
InChIKey: RKINOASKQSRPBN-MDZDMXLPSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topo2alpha incubated for 30 mins by SYBR safe DNA stain based decatenation assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 531.59, ALogP 4.23, HBA 9, HBD 3, PSA 114.95, QED 0.29
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)O)c2)nc(C(F)(F)F)c1
InChIKey: DJOFMIOKFCRZLA-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 6.519999980926514)
Descriptors: MW 312.25, ALogP 3.05, HBA 4, HBD 2, PSA 85.44, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(S(=O)(=O)Cc2ccccc2)cc1Cl
InChIKey: KZUKWKADTYXYMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 432.91, ALogP 0.68, HBA 6, HBD 3, PSA 143.63, QED 0.59
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: UORXFWFMMQXBIX-UHFFFAOYSA-N
Target: NS5 (SINGLE PROTEIN), Zika virus
UniProt: A0A143MHK7
Assay: Inhibition of MTase in Zika virus infected in African green monkey Vero cells assessed as antiviral activity incubated for 5 days by inverted microscopic method
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 525.63, ALogP 4.19, HBA 5, HBD 0, PSA 78, QED 0.35
Compound (SMILES): Cl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(C3CCC3)CC2)cc1)c1ccccc1
InChIKey: ZSHWLWIWDHCAEQ-DGVXSHAUSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to ERRalpha (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.64, ALogP 5.8, HBA 4, HBD 2, PSA 46.94, QED 0.41
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](CCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: IVWKDTWUFTZETA-VDSBVLJFSA-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1829.1
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccc(N(C)C)cn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: OIYHEBUHNXUYLH-KCHLEUMXSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 769.17, ALogP 4.03, HBA 8, HBD 4, PSA 158.83, QED 0.13
Compound (SMILES): CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccc(Cl)cc4[nH]3)o2)C1=O
InChIKey: XKHUSAIIFKRTLV-ZSOIEALJSA-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 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 419.92, ALogP 5.41, HBA 6, HBD 1, PSA 79.2, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)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)=O)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: MHDYQUIXYBSCKQ-USMPLEABSA-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 1811.04
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1-c1ccncc1
InChIKey: CTBXHBDOJBWJOV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 461.61, ALogP 3.35, HBA 8, HBD 1, PSA 69.65, QED 0.62
Compound (SMILES): C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)N1CCc1ccccc1
InChIKey: LTYYEIAHBORAIW-ZDUSSCGKSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at SMO in mouse NIH/3T3 cells harboring Gli-responsive firefly luciferase gene assessed as inhibition of SAG-induced response preincubated for 2 hrs followed by SAG addition and measured after 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 328.8, ALogP 3.74, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): COc1cc(CNCCCN2C(=O)c3cccc4cccc(c34)C2=O)cc(OC)c1O
InChIKey: HGHPRYWIXAWSJV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 24250 nM (pChEMBL 4.619999885559082)
Descriptors: MW 420.47, ALogP 3.34, HBA 6, HBD 2, PSA 88.1, QED 0.43
Compound (SMILES): Nc1ncnc2c1c(SC1CCCC1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: QUFLBZCYGVEMNU-ORXWAGORSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 446.51, ALogP -0.72, HBA 12, HBD 4, PSA 188.7, QED 0.44
Compound (SMILES): C=CC(=O)N(c1cccc(C(F)(F)F)c1)c1ncnc2cc(OC)c(OCCCN3CCOCC3)cc12
InChIKey: VXGUTVBVRYRUPY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate measured after 20 mins in presence of [gamma33P]ATP by filter-binding assay
Measurement: IC50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 516.52, ALogP 4.61, HBA 7, HBD 0, PSA 77.02, QED 0.3
Compound (SMILES): Nc1n[nH]c(N2CCC(N3CCCC(c4ccc(Cl)cc4)C3)CC2)n1
InChIKey: GGDCCIUNJVQZKW-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N\"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 360.89, ALogP 2.89, HBA 5, HBD 2, PSA 74.07, QED 0.88
Compound (SMILES): COc1cc(CNCCCN2C(=O)c3cccc4cccc(c34)C2=O)ccc1O
InChIKey: VVMFVFCJFWLZKY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 3.33, HBA 5, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): CC1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2ccc(F)c(Cl)c2)C1=O
InChIKey: RDYLCDMPDIBYFS-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 439.85, ALogP 1.78, HBA 5, HBD 2, PSA 126.64, QED 0.54
Compound (SMILES): COc1cc(F)c(F)cc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: QDXCQSCJYNYMQM-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 499.46, ALogP 5.42, HBA 5, HBD 1, PSA 74.59, QED 0.46
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)NC[C@H](C)CCCC(C)C
InChIKey: PKGMAYTZVTZTFI-CQSZACIVSA-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 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 392.93, ALogP 5.19, HBA 3, HBD 2, PSA 71.19, QED 0.58
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCC3(CC2)OCCS3)cn1
InChIKey: DCIDACPLEVWYSC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor assessed as inhibition of acetylcholine-induced calcium response
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.41, ALogP 0.66, HBA 6, HBD 0, PSA 64.43, QED 0.8
Compound (SMILES): C=C(Cl)C(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: HGAXSERTYGHMHQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 534.06, ALogP 5.08, HBA 8, HBD 2, PSA 87.55, QED 0.27
Compound (SMILES): CCC(Nc1ncnc2[nH]cnc12)C1=Nc2ccccc2S(=O)(=O)N1c1ccc(OC)c(OC)c1
InChIKey: QVJGEVNXZYTWON-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 493.55, ALogP 3.5, HBA 9, HBD 2, PSA 134.69, QED 0.4
Compound (SMILES): COC[C@H](NC(=O)C(F)(F)c1cccc(Cl)c1)C(=O)N1C[C@H](S(=O)(=O)Cc2ccc(OC)cc2)C[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: XEYOXQDGJYVELR-ROHNOIKCSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 740.14, ALogP 3.43, HBA 8, HBD 2, PSA 148.18, QED 0.28
Compound (SMILES): COc1ccc(-c2cc(N(Cc3ccccn3)Cc3ccccn3)nc(N)n2)c(F)c1
InChIKey: CTKGVRLKMSOBAN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR transfected in HEK cells assessed as increase in intracellular calcium release incubated for 30 mins in presence of PNU-120596 by FRET assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.46, ALogP 3.87, HBA 7, HBD 1, PSA 90.05, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: AUMNAEBFECYXIP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant full length human carbonic anhydrase-1 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 435.55, ALogP 2.88, HBA 4, HBD 1, PSA 83.71, QED 0.67
Compound (SMILES): O=c1[nH]c(CCCCN2CCN(c3cccc(Cl)c3)CC2)nc2c1sc1ccccc12
InChIKey: QSNQCULZKUIUFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cells incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 3.84 nM (pChEMBL 8.420000076293945)
Descriptors: MW 453.01, ALogP 4.94, HBA 5, HBD 1, PSA 52.23, QED 0.42
Compound (SMILES): O=c1nc(/C=C/c2ccc(O)c([N+](=O)[O-])c2)[nH]c2c1CCN(Cc1ccccc1)C2
InChIKey: JTYPWCVMZDPROU-VQHVLOKHSA-N
Target: StAR-related lipid transfer protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14849
Assay: Inhibition of recombinant human His-tagged StAR-related lipid transfer protein 3 START domain expressed in Escherichia coli BL21(DE3) cells assessed as reduction of protein interaction with cholesterol using 3-hexanoyl-NBD Cholesterol as substrate incubated for 5 mins by competition binding fluorescent assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 404.43, ALogP 3.11, HBA 6, HBD 2, PSA 112.36, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Cl)cc2-c2ccc(C(=O)Nc3ccc4c(c3)CCC4)cc2C(=O)O)cc1F
InChIKey: REUOLBHWZCESBK-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ-R expressed in HEK293 cells assessed as inhibition of forskolin- stimulated cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 558.99, ALogP 6.85, HBA 4, HBD 3, PSA 104.73, QED 0.23
Compound (SMILES): Cc1c(CO)cccc1-c1ccc2c(c1)OCCO2
InChIKey: ABMPKFGOKPZWFW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human Fc-tagged PD1 N-terminal domain (Leu25 to Gln167 residues) expressed in HEK293 cells/human His-tagged PDL1 (Phe19 to Arg238 residues) expressed in HEK293 cells protein-protein interaction after 1 hr by APC-labeled anti-His antibody/Eu-labeled anti-human IgG based HTRF assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 256.3, ALogP 2.93, HBA 3, HBD 1, PSA 38.69, QED 0.9
Compound (SMILES): CC1(C)[N+]([O-])=c2ccc(C(F)(F)F)cc2=[N+]1[O-]
InChIKey: ZJGDNGFSAQZLMG-UHFFFAOYSA-N
Target: Separin (SINGLE PROTEIN), Homo sapiens
UniProt: Q14674
Assay: Inhibition of epitope-tagged separase (unknown origin) using Rad21-MCA as substrate preincubated for 1 hr followed by substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.19, ALogP 0.43, HBA 2, HBD 0, PSA 52.14, QED 0.49
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1/C=C/C(=N\O)c1ccccc1O
InChIKey: WPSRVMWBEQPSRD-RRYROPAKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin)
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 314.3, ALogP 3.2, HBA 6, HBD 2, PSA 105.19, QED 0.38
Compound (SMILES): CCCCCn1c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc2cccnc21
InChIKey: SAFZAUGCOLHROE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2-receptor expressed in CHO-K1 cells coexpressing G-alpha16 by Fluo-4-AM dye based calcium mobilization assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 365.52, ALogP 4.93, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): CCc1ccc(N2C(=O)C(O)=C(C(C)=O)C2C2CCCCC2)cc1
InChIKey: BEQGFVPZWNNTIW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 327.42, ALogP 3.95, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): Cc1ccc(C2=C(C(=O)Nc3ccc(-c4nnn[nH]4)cc3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)cc1
InChIKey: YSUIUJXSOIDZQH-LJAQVGFWSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of recombinant human MGAT2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 662.57, ALogP 6.41, HBA 6, HBD 3, PSA 121.89, QED 0.11
Compound (SMILES): CCN(C(=O)N1CC/C(=C\C#Cc2cccc(C)n2)C1)C(C)C
InChIKey: KASJXLSDMXYCFF-RQZCQDPDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 311.43, ALogP 3.22, HBA 2, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCCN(C)C3)cc2oc1=O.Cl
InChIKey: WKLGHHHWYUHRMJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 301.39, ALogP 3.13, HBA 4, HBD 0, PSA 42.68, QED 0.82
Compound (SMILES): COc1ccc(-c2noc(CF)c2-c2ccc(OC)cc2)cc1
InChIKey: ZSNBFKKVERDHJL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 313.33, ALogP 4.5, HBA 4, HBD 0, PSA 44.49, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1
InChIKey: QTGORSKTHIBLJT-FIVJMQNTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 3CL protease
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 572.71, ALogP 3.05, HBA 5, HBD 4, PSA 133.47, QED 0.22
Compound (SMILES): COc1ccc(C(=O)NO)cc1OCc1ccc(-c2noc(-c3ccccc3)n2)cc1
InChIKey: MXNZPFMVEDDMJL-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human Huh7 cell derived acid sphingomyelinase using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 15910 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.42, ALogP 4.11, HBA 7, HBD 2, PSA 106.71, QED 0.34
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCCCCCCCCCCCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: FCTFPNMRTWZMQN-HEVIKAOCSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta2 adrenergic receptor (unknown origin) expressed in HEK293 cell assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 15 mins
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 584.89, ALogP 6.85, HBA 6, HBD 4, PSA 82.98, QED 0.1
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1-c1ccc2nn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)cc2c1Cl
InChIKey: JEAHVGJCCISRJE-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 572.03, ALogP 7.52, HBA 4, HBD 2, PSA 84.22, QED 0.22
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](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: CZMYUHUWOYPKAG-QEVJFFPRSA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1795
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)NCC(O)(Cn3cncn3)c3ccc(Cl)cc3Cl)c(=O)oc2c1
InChIKey: DDQNRUAGAPYJFW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using Luciferin-PPXE as substrate preincubated for 10 mins followed by NADPH addition measured after 15 mins by luminometric method
Measurement: IC50 = 351.2 nM (pChEMBL 6.449999809265137)
Descriptors: MW 530.41, ALogP 3.86, HBA 8, HBD 2, PSA 113.49, QED 0.32
Compound (SMILES): CCc1ccc(S(=O)(=O)NC2c3cc(NC(=O)c4cccc(OC)c4)ccc3CC2O)cc1
InChIKey: KCRNOVULDSNKBZ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of human TASK1 expressed in Xenopus oocytes by whole cell voltage clamp assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 466.56, ALogP 3.45, HBA 5, HBD 3, PSA 104.73, QED 0.49
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)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=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)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: UCRKVYINPVKTQS-HJKMMLRBSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 2370.74
Compound (SMILES): O=C(O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(Br)cc3)n2)cc1
InChIKey: WPKZFTDEOIAKGN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR-2 expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.31, ALogP 4.66, HBA 6, HBD 2, PSA 92.18, QED 0.31
Compound (SMILES): Cc1c(OCCN(C)C)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(C(=O)O)cc1)CC3.Cl
InChIKey: MIJQUVPEENIREO-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 450.49, ALogP 2.94, HBA 6, HBD 1, PSA 100.29, QED 0.58
Compound (SMILES): [O-][S@+](Cc1cncs1)[C@@H](c1ccccc1)c1ccc(Br)cc1
InChIKey: WTQVZZYEGQKTRU-HTAPYJJXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.34, ALogP 4.94, HBA 3, HBD 0, PSA 35.95, QED 0.58
Compound (SMILES): CNCC(=O)Nc1ccc(-c2nc(C(C)(C)S(C)(=O)=O)cc([C@@]34CCOC[C@@H]3C4)n2)cc1
InChIKey: QVXOKNZQEPYXBI-QMHKHESXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.58, ALogP 2.26, HBA 7, HBD 2, PSA 110.28, QED 0.65
Compound (SMILES): N=C1NC(=O)/C(=C/c2cncc(-c3ccc(F)cc3)c2)S1
InChIKey: KYVDESWKZLGEKQ-MLPAPPSSSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-tagged recombinant PI5P4Kalpha (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.33, ALogP 3.03, HBA 4, HBD 2, PSA 65.84, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)O
InChIKey: GQGNWLHMBNEJTE-UQHCMDLHSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF (unknown origin) by intrinsic tryptophan fluorescence assay
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1655.09
Compound (SMILES): CC(C)COc1ncc(-c2cn(C)c3cc(C(=O)NS(=O)(=O)N(C)C)ccc23)cc1Cl
InChIKey: GGGZIQKBLHEAFX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 464.98, ALogP 3.46, HBA 6, HBD 1, PSA 93.53, QED 0.58
Compound (SMILES): COc1cc(NCc2cc3cc(Br)ccc3[nH]c2=O)ccc1C#N
InChIKey: XDYKRRBDIPZTPK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 384.23, ALogP 3.78, HBA 4, HBD 2, PSA 77.91, QED 0.72
Compound (SMILES): Clc1ccc2nc(Cl)c3nnnn3c2c1
InChIKey: OYQUYHKZXOMPKE-UHFFFAOYSA-N
Target: Cullin-4A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13619
Assay: Inhibition of GST-tagged CUL4A/Rbxl ubiquitin ligase activity (unknown origin) assessed as reduction in reconstituted DDB1 ubiquitination in presence of ubiquitin, El, E2 and DDB1 incubated for 1 hr by Western blotting analysis
Measurement: IC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 240.05, ALogP 1.98, HBA 5, HBD 0, PSA 55.97, QED 0.6
Compound (SMILES): CS(=O)(=O)c1nc(NS(=O)(=O)Cc2cc(Cl)cc(Cl)c2)c(O)cc1Cl
InChIKey: WIKBRRPRVHIUMK-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 445.73, ALogP 3.09, HBA 6, HBD 2, PSA 113.43, QED 0.73
Compound (SMILES): CCc1ccc2c3c1CCN(C)[C@H]3Cc1ccc(OC)c(OC)c1-2
InChIKey: FTEACBHSVWHXQR-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 323.44, ALogP 4.02, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): COc1cccc(C(=O)/C=C2\C(=O)Nc3ccc(Cl)cc32)c1
InChIKey: FZSWTLJFYBLKDZ-ZROIWOOFSA-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 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 313.74, ALogP 3.57, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): CCOc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1
InChIKey: QYETVCTUVFTNRJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.49, ALogP 3.4, HBA 4, HBD 1, PSA 57.8, QED 0.67
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H](C(=O)OC)C(C)C)c2cccnc21
InChIKey: UNNTVYGNDDMCIO-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 345.44, ALogP 3.15, HBA 5, HBD 1, PSA 73.22, QED 0.59
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1
InChIKey: KEZUYSPKIWLHPD-XNFLFYSQSA-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 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 766.8, ALogP 4.02, HBA 11, HBD 5, PSA 240.11, QED 0.04
Compound (SMILES): COCC(=O)NC1CCCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1
InChIKey: ZHDNEACRUBAOJY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 520.66, ALogP 3.4, HBA 8, HBD 2, PSA 95.61, QED 0.39
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc2c1OCC2)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: RAKJJGRLZIJAPR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 expressed in Escherichia coli incubated for 15 to 40 mins by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 496.45, ALogP 2.72, HBA 7, HBD 1, PSA 106, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: PXHQCIOJZOCVML-VVMSXERCSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.275 nM (pChEMBL 9.5600004196167)
Descriptors: MW 3772.31
Compound (SMILES): CC(C)CC(NC(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)N(C)N(C)C#N
InChIKey: JYENMVFPTGSLJU-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Z-Phe-Arg-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 454.57, ALogP 4.95, HBA 4, HBD 1, PSA 76.44, QED 0.3
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCCC(=O)NO)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIKey: CYMTXUAXFPIVKZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells preincubated for 5 mins followed by biotinylated H3K9-Ac substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 885.44, ALogP 7.91, HBA 12, HBD 5, PSA 212.13, QED 0.03
Compound (SMILES): Nc1nc2[nH]cc(Cc3ccc(C(=O)NC4CCCCC4C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: WBBNOYZOZAGYRQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium hominis
UniProt: A0A0S4TER9
Assay: Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 409.45, ALogP 1.8, HBA 5, HBD 5, PSA 153.96, QED 0.43
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)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: NBNYAYJMVBRXIT-XIJOQZAKSA-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 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1833.09
Compound (SMILES): COc1cc2c(Oc3ccc(C4SCC(=O)N4NC(=O)Nc4ccccc4)cc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: UHEXYSNBUVRIPM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of c-MET (unknown origin) using FAM-labelled peptide as substrate measured after 10 mins by mobility shift assay
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 629.74, ALogP 5.45, HBA 9, HBD 2, PSA 114.49, QED 0.21
Compound (SMILES): Clc1ccc(CCNCc2c(-c3ccccc3)nc3sccn23)cc1Cl
InChIKey: ZPWMKEUEFAPJMX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 402.35, ALogP 5.7, HBA 4, HBD 1, PSA 29.33, QED 0.42
Compound (SMILES): COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc(c2-4)OC3)[nH]1)c1cccnc1
InChIKey: XXLOAUBNHDVXJR-DVRRRLPWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 829.91, ALogP 6.12, HBA 11, HBD 4, PSA 205.99, QED 0.13
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)/C(Cc2cccc(Br)c2)=N/OC2CCCCO2)s1
InChIKey: QSMBKDUVUNNGOX-WSDLNYQXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 504.39, ALogP 2.03, HBA 9, HBD 2, PSA 145.86, QED 0.33
Compound (SMILES): Br.Br.CCCCCCc1ccc(S(=O)(=O)[C@@H]2[C@H](NCc3cccc(Br)c3)[C@@H]3CC[C@H]2N3)cc1
InChIKey: WLURVUOYYCRJSR-VOGDVKQJSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using fluorescently labeled peptide substrate by fluorescence method
Measurement: IC50 <= 45 nM (pChEMBL 7.3470001220703125)
Descriptors: MW 505.52, ALogP 5.01, HBA 4, HBD 2, PSA 58.2, QED 0.45
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC(C)(C)N1[O]
InChIKey: WWOGYCVPNPHFGR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using kemptide acetate salt as substrate after 30 mins by kinase-Glo luminescence method
Measurement: IC50 = 5.48 nM (pChEMBL 8.260000228881836)
Descriptors: MW 658.14, ALogP 6.87, HBA 9, HBD 4, PSA 174.32, QED 0.11
Compound (SMILES): O=C(NCc1ccccn1)c1nc(CCNCc2nc3ccccc3[nH]2)sc1Cl
InChIKey: MRGSNDRDQHTQSP-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 1287 nM (pChEMBL 5.889999866485596)
Descriptors: MW 426.93, ALogP 3.33, HBA 6, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): CC(C)Cn1cc(NC(=O)Nc2cc(F)ccc2F)c2ccccc2c1=O
InChIKey: JKLAPUCVWSBKLV-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 371.39, ALogP 4.58, HBA 3, HBD 2, PSA 63.13, QED 0.71
Compound (SMILES): COc1cc(N(CC2CC2)c2ccc(Cl)c(Cl)c2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIKey: YFJUAXGKTCFEAG-GJZGRUSLSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human N-terminal His6-tagged LTC4S expressed in Pichia pastoris X33 using LTA4 methyl ester and glutathione as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 4.94 nM (pChEMBL 8.3100004196167)
Descriptors: MW 435.31, ALogP 4.85, HBA 5, HBD 1, PSA 79.73, QED 0.6