lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCCN1CCN(c2ccccn2)CC1)c1ccc2ccccc2n1
InChIKey: CUPYWIZBSCPASC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in [3H]-NE uptake by micro beta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.48, ALogP 2.57, HBA 5, HBD 1, PSA 61.36, QED 0.67
Compound (SMILES): CCN(c1ccc(OC)cc1)c1ncnc2occ(C)c12
InChIKey: GDYIJFHOFSZSLG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR activation in human A431 cells pretreated for 60 mins followed by EGF addition and measured after 10 mins by ELISA
Measurement: IC50 = 92.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 283.33, ALogP 3.7, HBA 5, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CCCCCCC(=O)NO
InChIKey: RPSZPZFGQILPOD-PMERELPUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 563.61, ALogP 3.74, HBA 10, HBD 3, PSA 157.05, QED 0.11
Compound (SMILES): O=C(O)CCCCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: YAPCPBJABJHWRU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of recombinant full length human RIPK3 expressed in baculovirus infected Sf9 insect cells using MBP as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.49, ALogP 4.44, HBA 5, HBD 3, PSA 115.63, QED 0.21
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H]2CC[C@H](Nc3nc(C)cc(N(C)C)n3)CC2)c1
InChIKey: RJLAEHDOQAMXKD-QAQDUYKDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.52, ALogP 3.02, HBA 7, HBD 2, PSA 88.61, QED 0.72
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCc1cn(CCCCCCCCCCN(C)CCCCCNC(=O)COc2cccc(C#Cc3csc(C)n3)c2)nn1
InChIKey: XYQZBAPGVRTOEI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 (unknown origin) expressed in HEK293T cells assessed as inhibition of L-Glu-induced MAPK phosphorylation preincubated for 30 mins followed by agonist stimulation for 10 mins by Western blot analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 919.25, ALogP 8.78, HBA 13, HBD 1, PSA 119.34, QED 0.04
Compound (SMILES): Cn1ccc2c(Cc3ccc(-c4cscn4)cc3)cc(C(=O)NC3CCOCC3)nc21
InChIKey: LTLWZPFSVZJIOE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation of rat M1 receptor expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization pretreated for 2.5 mins followed by acetylcholine addition and measured after 1 min by Fluo-4-AM dye based assay
Measurement: EC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 432.55, ALogP 4.2, HBA 6, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: FXMSIIWIRRECIQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of recombinant full length human RIPK3 expressed in baculovirus infected Sf9 insect cells using MBP as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 3.34, HBA 5, HBD 1, PSA 67.47, QED 0.43
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: ZMXBIIQMSGOIRZ-RCZVLFRGSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta1 expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 487.65, ALogP 4.76, HBA 6, HBD 2, PSA 83.28, QED 0.45
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@H]1CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: GXHLJIAHGPNYES-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 2533 nM (pChEMBL 5.599999904632568)
Descriptors: MW 508.64, ALogP 3.37, HBA 7, HBD 0, PSA 75.21, QED 0.51
Compound (SMILES): CCCN(CCc1ccc(NC(=O)CCc2cn(CCCCCCCCN(C)CCCCCNC(=O)COc3cncc(C#Cc4csc(C)n4)c3)nn2)cc1)C1CCc2c(O)cccc2C1
InChIKey: JARVFDGWRKYKRC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant mGluR5 (unknown origin) expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 930.28, ALogP 8.56, HBA 12, HBD 3, PSA 150.63, QED 0.03
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: CSAPHEIHSQPMAC-YGOYTEALSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 catalytic domain (795 to 1124 residues) expressed in baculovirus expression system using Biotin-Lyn-Substrate2 after 1 hr by ELISA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 270.34, ALogP 2.26, HBA 3, HBD 3, PSA 83.8, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)c1C
InChIKey: QCJFYACTZIVZBB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 431.54, ALogP 4.24, HBA 3, HBD 4, PSA 108.21, QED 0.45
Compound (SMILES): N#Cc1ccc(-c2ccc(S(=O)(=O)[C@H]3CC[C@H](Nc4ccc(C(F)(F)F)cn4)CC3)cc2)cc1
InChIKey: BPDIMDLGVOTPHU-AFARHQOCSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Macaca mulatta
UniProt: H9YX08
Assay: Inhibition of monkey CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 485.53, ALogP 5.84, HBA 5, HBD 1, PSA 82.85, QED 0.49
Compound (SMILES): Cc1ccc2cc(-c3cccc(C(F)(F)F)c3)ncc2c1C#Cc1nn(C(C)C)c2ncnc(N)c12
InChIKey: BCQMLQGCVHMBRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 20 mins by immunoblotting assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 486.5, ALogP 5.93, HBA 6, HBD 1, PSA 82.51, QED 0.31
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CCC3(C)C)c2n1
InChIKey: KXQCJKRTBLRMTI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 444.54, ALogP 4.26, HBA 9, HBD 1, PSA 93.88, QED 0.47
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc(Cl)cc(Cl)c1
InChIKey: LUVMAYRSSOBTRV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells assessed as reduction in [3H]-DA uptake by micro beta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.22, ALogP 5.24, HBA 3, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): COc1ccccc1-c1cc(=O)c2c(=O)n(-c3ccccc3)[nH]c2[nH]1
InChIKey: NOOROPYNXWUKQA-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P58215
Assay: Inhibition of recombinant human LOXL3 expressed in CHO cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 333.35, ALogP 2.68, HBA 4, HBD 2, PSA 79.88, QED 0.6
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCCCC1)c1cccs1
InChIKey: SREBZJHOYFAEAE-KIHHCIJBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 483.73, ALogP 5.77, HBA 6, HBD 1, PSA 63.05, QED 0.52
Compound (SMILES): Cc1cc(SC(Cc2ccccc2)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1OCC(=O)O
InChIKey: DBVMTZFAFVEYCF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 523.58, ALogP 7.62, HBA 4, HBD 1, PSA 59.42, QED 0.23
Compound (SMILES): CCOC(=O)/C=C/C(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: DSMGEPBRPIEQKD-BBYKJUTGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 521.61, ALogP 2.45, HBA 6, HBD 2, PSA 114.04, QED 0.33
Compound (SMILES): Cc1cc(SC(Cc2c(F)cccc2Cl)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)ccc1OCC(=O)O
InChIKey: RSPGOFUQPYECIK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 561, ALogP 8.41, HBA 3, HBD 1, PSA 46.53, QED 0.13
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: MKNLGRDWBBCEHS-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 2057 nM (pChEMBL 5.690000057220459)
Descriptors: MW 489.65, ALogP 4.08, HBA 5, HBD 1, PSA 72.54, QED 0.44
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(Br)c1
InChIKey: QZTBJCSOVXRYCX-YLJYHZDGSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta1 expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 472.43, ALogP 4.72, HBA 4, HBD 2, PSA 65.46, QED 0.58
Compound (SMILES): C#CCCC(=O)Nc1ccc(CCN(CCC)C2CCc3c(O)cccc3C2)cc1
InChIKey: QLIGLWCIUGCMOC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293T cells assessed as reduction in forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin addition by GloSensor-based assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.55, ALogP 4.56, HBA 3, HBD 2, PSA 52.57, QED 0.6
Compound (SMILES): Cn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: RGFGSHDWFCMDPT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of recombinant full length human RIPK3 expressed in baculovirus infected Sf9 insect cells using MBP as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.37, ALogP 3.33, HBA 4, HBD 2, PSA 78.33, QED 0.43
Compound (SMILES): Cc1cc(C)n(-c2cc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)cc(N3CCOCC3)c2)n1
InChIKey: QESJLCKQPIPWOH-LEAFIULHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta6 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 572.75, ALogP 4.59, HBA 8, HBD 2, PSA 95.75, QED 0.36
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: ZMKYGECKCHAFQG-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 1263 nM (pChEMBL 5.900000095367432)
Descriptors: MW 508.64, ALogP 3.37, HBA 7, HBD 0, PSA 75.21, QED 0.51
Compound (SMILES): NC(=O)c1cccc2c(NCc3cccc(C(F)(F)F)c3)nnnc12
InChIKey: MOBYNHZKBQPFPX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: AKT/PKB Kinase Assay: In order to measure AKT inhibition in the Caliper Life Sciences LC3000, a TTP Mosquito liquid handling instrument was used to place 125 nl of the appropriate concentration of inhibitor in 100% DMSO (for a dose response curve calculation) into each well of a 384-well plate. To this reaction, the following components were added to a final volume of 12.5 μl:    0.1 ng/μl His-AKT (Full Length) (Invitrogen, Part # P2999, Lot #641228C);    160 μM ATP (Fluka, 02055);    1 mM DTT (Sigma, D0632);    1 mM MgCl2 (Sigma, M1028);    1 μM substrate peptide (sequence FITC-AHA-GRPRTSSFAEG-NH2), synthesized by    Tufts Peptide Synthesis service;    100 mM HEPES pH 7.5 (Calbiochem, 391338); and    0.015% Brij-35 (Sigma, B4184).The reaction was incubated for 90 min at 25° C., and then stopped by the addition of 70 μl of Stop buffer (100 mM HEPES pH 7.5, 0.015% Brij-35, 10 mM EDTA (Sigma, E7889)). The plate was read on a Caliper LC 3000 in an Off-Chip mobility shift assay format, using the following parameters for a 12-sipper chip: screening pressure −2.3 psi, upstream voltage −500, and downstream voltage −3000. These conditions cause unphosphorylated substrate and phosphorylated product peptide to resolve as separate peaks allowing direct measurement of percentage of conversion of substrate to product. The percent conversion was plotted against concentration of inhibitor to produce a sigmoidal dose response curve, from which an IC50 was calculated.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.3, ALogP 2.75, HBA 5, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2cc(Cl)c(N)c(Cl)c2)CC1
InChIKey: SQAKVUWSGHLBGX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as reduction in NADA-induced intracellular calcium level preincubated with cells followed by NADA addition measured after 5 mins by Fluo-4 dye based FLIPR assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 475.34, ALogP 5.08, HBA 4, HBD 2, PSA 71.25, QED 0.59
Compound (SMILES): CC(=O)N1CCC(C(=O)Nc2sc3c(c2C(=O)NC2CC2)CCCC3)CC1
InChIKey: NSZLNENBXHTWJU-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 389.52, ALogP 2.72, HBA 4, HBD 2, PSA 78.51, QED 0.83
Compound (SMILES): COc1ccc2c(c1)C/C(=C/c1ccccc1-c1ccc3ccccc3c1)C2=O
InChIKey: YPSKYNKEQAAUJV-HAHDFKILSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using acetylthiocholine as substrate after 60 mins by FRET assay
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.46, ALogP 6.34, HBA 2, HBD 0, PSA 26.3, QED 0.39
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCC[C@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: TVTKXMSEQXXPJA-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 507.69, ALogP 4.21, HBA 7, HBD 0, PSA 69.64, QED 0.39
Compound (SMILES): Cc1ccc(-c2c(C(=O)O)nnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ZCELAJXJQJOMME-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of membrane bound human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 152.9 nM (pChEMBL 6.820000171661377)
Descriptors: MW 358.38, ALogP 1.59, HBA 6, HBD 2, PSA 128.17, QED 0.73
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCc1cn(CCCCCCCCCCN(C)CCCCCNC(=O)COc2cncc(C#Cc3csc(C)n3)c2)nn1
InChIKey: HWAXOXRRJFJRSF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 (unknown origin) expressed in HEK293T cells assessed as inhibition of L-Glu-induced MAPK phosphorylation preincubated for 30 mins followed by agonist stimulation for 10 mins by Western blot analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 920.24, ALogP 8.17, HBA 14, HBD 1, PSA 132.23, QED 0.04
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CCCCCCCCCC(=O)NO
InChIKey: SEXLEEQQVYCAEO-XIFFEERXSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 605.69, ALogP 4.91, HBA 10, HBD 3, PSA 157.05, QED 0.08
Compound (SMILES): CCc1ccc(N(C)c2ncnc3occ(C)c23)cc1
InChIKey: HZYHQHCKBTWZMB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR activation in human A431 cells pretreated for 60 mins followed by EGF addition and measured after 10 mins by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 267.33, ALogP 3.86, HBA 4, HBD 0, PSA 42.16, QED 0.72
Compound (SMILES): O=C(Nc1ccc(OC(F)F)nc1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: OOOVILGNZRHNSE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in HEK293 cells co-expressing Galphaq16 assessed as inhibition of calcium mobilization after 90 secs by calcein-4 AAM dye-based FLIPR assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 611.44, ALogP 6.14, HBA 8, HBD 1, PSA 101.3, QED 0.25
Compound (SMILES): C=CC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)n1
InChIKey: FVEYIFISRORTDD-ROUUACIJSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in whole blood (unknown origin)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 456.5, ALogP 3.74, HBA 6, HBD 1, PSA 97.99, QED 0.54
Compound (SMILES): N#CCCn1cc(-c2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc3[nH]ccc23)cn1
InChIKey: FVNKMSONBLQBNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 515.58, ALogP 4.26, HBA 9, HBD 5, PSA 173.64, QED 0.1
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CC2)c1
InChIKey: YJXODXFHFQYURN-NTKDMRAZSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta1 expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 433.6, ALogP 4.83, HBA 4, HBD 2, PSA 65.46, QED 0.59
Compound (SMILES): CCOC(=O)/C=C/[C@@H](O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: GUDXYMNVGDWCBE-FPDIGDQTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 544.65, ALogP 4.12, HBA 6, HBD 3, PSA 113.96, QED 0.21
Compound (SMILES): Nc1onc2nc(-c3ccccc3)cc(-c3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c12
InChIKey: LAXYZWGJAJSIDL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 523.9, ALogP 7.46, HBA 5, HBD 3, PSA 106.07, QED 0.23
Compound (SMILES): CCCCCc1cc(O)c2c(c1)O[C@]1(C2)[C@H](C)CCCC1(C)C
InChIKey: HMKNLZZEAWAZDQ-QVKFZJNVSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular calcium level pretreated for 5 mins followed by icilin addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.49, ALogP 5.64, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2CCOCC2)c1
InChIKey: SRAAZWOKIPPIDS-ZJSXRUAMSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta6 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 493.65, ALogP 4.51, HBA 6, HBD 2, PSA 83.92, QED 0.5
Compound (SMILES): Cc1ccc(-c2c(C(=O)NN)nnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ILJHVRSSHUVGCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of membrane bound human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 295.4 nM (pChEMBL 6.53000020980835)
Descriptors: MW 372.41, ALogP 0.49, HBA 7, HBD 3, PSA 145.99, QED 0.35
Compound (SMILES): CCCCCCCNc1nc(N2CCC(NC(=O)c3ccc(C(=O)O)cn3)C2)nc2c1COC2
InChIKey: TZNBJKDHSMPWDK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 468.56, ALogP 2.99, HBA 8, HBD 3, PSA 129.57, QED 0.43
Compound (SMILES): C[Si](C)(O)c1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: FRQLYOZVSRAGAX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at VP16-fused human PXR expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 397.57
Compound (SMILES): COc1cccc(C(O)[C@@]2(C)C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)c1
InChIKey: LTFPTZBVXRYZQD-PBJRJVJOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 531.69, ALogP 5.05, HBA 6, HBD 1, PSA 60.39, QED 0.54
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: JCJHEQWKLFDJPY-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 507.69, ALogP 4.21, HBA 7, HBD 0, PSA 69.64, QED 0.39
Compound (SMILES): CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCCCF)cc1OC2(C)C
InChIKey: QJNSDEODLVTHLR-WGCRICIGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at recombinant rat Cb1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP levels
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 375.48, ALogP 5.49, HBA 4, HBD 1, PSA 51.05, QED 0.31
Compound (SMILES): Br.NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2
InChIKey: ZUVPMAPXNYGJQC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human N-terminal GST-tagged TYK2 catalytic domain (871 to 1187 residues) expressed in baculovirus expression system using Biotin-Lyn-Substrate2 after 1 hr by ELISA
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 326.4, ALogP 2.01, HBA 4, HBD 4, PSA 104.03, QED 0.69
Compound (SMILES): Cn1ccc2c(Cc3ccc(-n4cccn4)cc3)cc(C(=O)NC3CCOCC3)nc21
InChIKey: HDVXKQHNMHYAJS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation of rat M1 receptor expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization pretreated for 2.5 mins followed by acetylcholine addition and measured after 1 min by Fluo-4-AM dye based assay
Measurement: EC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 415.5, ALogP 3.26, HBA 6, HBD 1, PSA 73.97, QED 0.54
Compound (SMILES): O=c1[nH]c2c(N3CCN(CC[C@H]4CCCN4S(=O)(=O)c4cncc5ccccc45)CC3)cccc2o1
InChIKey: HACFIQPIDCCMMT-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 507.62, ALogP 3.03, HBA 7, HBD 1, PSA 102.75, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O
InChIKey: CHMRWTUVZDQDLE-QTXGAFPMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of 5-iodoacetamidofluorescein-labelled SRC3 from C417-biotin labelled ERalpha (unknown origin) (304 to 554 residues) after 45 mins by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1400.65
Compound (SMILES): O=C1C2=C(C(=O)N1O)c1cn(c3ccccc13)CCCCCCn1cc2c2ccccc21
InChIKey: DSFLQDSPXCKHCF-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of recombinant full length human RIPK3 expressed in baculovirus infected Sf9 insect cells using MBP as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.49, ALogP 4.84, HBA 5, HBD 1, PSA 67.47, QED 0.32
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)OC(=O)c4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: UJYAZFCXZPDWQB-PFQPMKHESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 515.65, ALogP 4.92, HBA 6, HBD 0, PSA 57.23, QED 0.51
Compound (SMILES): Cc1coc2ncnc(N(C)c3ccc([N+](=O)[O-])cc3)c12
InChIKey: XPRKNURWZLOLSR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR activation in human A431 cells pretreated for 60 mins followed by EGF addition and measured after 10 mins by ELISA
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 284.28, ALogP 3.21, HBA 6, HBD 0, PSA 85.3, QED 0.54
Compound (SMILES): Cc1cc(SC(Cc2c(F)cccc2Cl)c2ccc(-c3ccc(F)cc3)cc2)ccc1OCC(=O)O
InChIKey: HBUJMSHBDZCHDN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 525.02, ALogP 8.13, HBA 3, HBD 1, PSA 46.53, QED 0.22
Compound (SMILES): C[Si](C)(O)c1ccc(N(CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: KYIXMFDHWLZHHB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at VP16-fused human PXR expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.6
Compound (SMILES): N#Cc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(NC2CCNCC2)n1
InChIKey: NEFVERIOUCVCKE-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K using Z-Phe-Arg-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 379.35, ALogP 2.55, HBA 8, HBD 3, PSA 107.78, QED 0.73
Compound (SMILES): NC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Br)cc1
InChIKey: MQYKJWPTFKLMTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of membrane bound human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 79.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 422.26, ALogP 1.44, HBA 6, HBD 2, PSA 133.96, QED 0.66
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(Nc2nc(-c3cn[nH]c3)c3cc[nH]c3n2)cc1)NO
InChIKey: XRZVXNUCPMPFGQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 462.51, ALogP 3.88, HBA 7, HBD 6, PSA 160.71, QED 0.11
Compound (SMILES): N#Cc1nc(Nc2cccc(F)c2)nc(NC2CCNCC2)n1
InChIKey: AWOBKJOFJAEFMO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Phe-Arg-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 313.34, ALogP 1.79, HBA 7, HBD 3, PSA 98.55, QED 0.79
Compound (SMILES): Cc1ccnn1-c1cccc([C@H](CC(=O)O)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: SFSRFYDTGQPIJA-ZJSXRUAMSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta1 expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 473.62, ALogP 4.45, HBA 6, HBD 2, PSA 83.28, QED 0.48
Compound (SMILES): Cc1cc(SC(Cc2ccccc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1OCC(=O)O
InChIKey: NDMVMGJRCVLXQH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.59, ALogP 8.22, HBA 3, HBD 1, PSA 46.53, QED 0.23
Compound (SMILES): CCCn1cc(-c2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc3[nH]ccc23)cn1
InChIKey: BRFWPHMUSZOYIX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 504.6, ALogP 4.76, HBA 8, HBD 5, PSA 149.85, QED 0.1
Compound (SMILES): COc1ccc(Nc2nc(N3CCC(NC(=O)c4ccc(C(=O)O)cn4)C3)nc3c2COC3)cc1OC
InChIKey: PGHNRUWRAPOSOF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 506.52, ALogP 2.37, HBA 10, HBD 3, PSA 148.03, QED 0.41
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)C(O)c4ccc(-c6ccccc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: WHKINUVGZUMNGH-CDLPYHISSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 577.77, ALogP 6.71, HBA 5, HBD 1, PSA 51.16, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cc(C)nc4noc(N)c34)cc2)c1
InChIKey: UFSGCADQVRKELP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 373.42, ALogP 4.73, HBA 5, HBD 3, PSA 106.07, QED 0.48
Compound (SMILES): COc1ccc2c(c1)C/C(=C/c1ccccc1-c1ccccc1)C2=O
InChIKey: YKOCNDOHGCGTRO-UYRXBGFRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using acetylthiocholine as substrate after 60 mins by FRET assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 326.4, ALogP 5.18, HBA 2, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: UBJZOEGGDIOBGH-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 493.66, ALogP 3.82, HBA 7, HBD 0, PSA 69.64, QED 0.41
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCC[C@H]1CCN1CCN(c2noc3ccccc23)CC1
InChIKey: NEADMXBONWLZEY-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 491.62, ALogP 3.74, HBA 7, HBD 0, PSA 82.78, QED 0.41
Compound (SMILES): COc1cccc(C(=O)[C@@]2(C)C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)c1
InChIKey: IAGJTVXIRNIAKP-JAPCRPDMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 529.68, ALogP 5.2, HBA 6, HBD 0, PSA 57.23, QED 0.46
Compound (SMILES): Cc1cc(SC(Cc2cc(F)c(F)c(F)c2)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)ccc1OCC(=O)O
InChIKey: ZOWCCMQGTPLMKJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 576.56, ALogP 8.64, HBA 3, HBD 1, PSA 46.53, QED 0.12
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2cncn2)c1
InChIKey: NIHKLJCATASIRV-DENIHFKCSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta1 expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 460.58, ALogP 3.53, HBA 7, HBD 2, PSA 96.17, QED 0.5
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#CC(=O)OCC1CC#C/C=C\C#CCC1
InChIKey: JGSWONLDXYWFKC-IXAMXUSMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human estrogen receptor alpha expressed in human MDA-MB-231 cells assessed as reduction in estrogen-induced transcriptional activation after 6 hrs by beta galactosidase reporter gene assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 482.62, ALogP 4.89, HBA 4, HBD 2, PSA 66.76, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: QHIHPDZLJJKNHS-NHGIVSLASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of 5-iodoacetamidofluorescein-labelled SRC3 from C417-biotin labelled ERalpha (unknown origin) (304 to 554 residues) after 45 mins by TR-FRET assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1396.62
Compound (SMILES): CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCN3CCCCC3)cc1OC2(C)C
InChIKey: KXRWVKNKTDEQLK-SRECOIMGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at recombinant rat Cb1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP levels
Measurement: EC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 412.57, ALogP 5.23, HBA 5, HBD 1, PSA 54.29, QED 0.31
Compound (SMILES): N#Cc1nc(Nc2ccc(F)cc2)nc(NC2CCNCC2)n1
InChIKey: QDIJVNXMKNMYPL-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Phe-Arg-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 313.34, ALogP 1.79, HBA 7, HBD 3, PSA 98.55, QED 0.79
Compound (SMILES): Cc1ccc(Nc2nc(N3CCC(NC(=O)c4ccc(C(=O)O)cn4)C3)nc3c2COC3)cc1C
InChIKey: MIGNXFGBOCCXMK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.52, ALogP 2.97, HBA 8, HBD 3, PSA 129.57, QED 0.49
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(Nc2nc(-c3cnn(CCCCCCOc4ccccc4)c3)c3cc[nH]c3n2)cc1)NO
InChIKey: HTSKKSHDBBPAFS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 638.77, ALogP 6.99, HBA 9, HBD 5, PSA 159.08, QED 0.04
Compound (SMILES): O=C(N[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1ccc(=O)[nH]c1
InChIKey: KZJHWEJVIDNHJM-INIZCTEOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 425.31, ALogP 3.47, HBA 4, HBD 2, PSA 84.08, QED 0.61
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: XJVWJSRTBAVLPD-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 506.7, ALogP 4.81, HBA 6, HBD 0, PSA 56.75, QED 0.38
Compound (SMILES): Nc1onc2nc(-c3ccccc3)cc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: QHZJXKAMIYFJAG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 439.45, ALogP 5.92, HBA 5, HBD 3, PSA 106.07, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)O)c2-c2ccc(Br)cc2)cc1
InChIKey: AKSCKRVJNXCNOW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of membrane bound human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 423.25, ALogP 2.04, HBA 6, HBD 2, PSA 128.17, QED 0.66
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: XQSQCPKTXXORGA-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 492.67, ALogP 4.42, HBA 6, HBD 0, PSA 56.75, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(=O)N4CCCC4C(=O)OC)cc3)ncc2Cl)c1
InChIKey: AOHVYEQRIMLENE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR T790M mutant (695-end residues) expressed in baculovirus infected Sf9 cells using poly (4:1 Glu, Tyr) peptide as substrate after 60 mins by ADP-Glo assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 551, ALogP 4.28, HBA 9, HBD 3, PSA 134.78, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(CO)c2-c2ccc(Br)cc2)cc1
InChIKey: OVUOSGZYUOOKKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of membrane bound human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 277.9 nM (pChEMBL 6.559999942779541)
Descriptors: MW 409.27, ALogP 1.84, HBA 6, HBD 2, PSA 111.1, QED 0.68
Compound (SMILES): CCOCCCNc1nc(N2CCC(NC(=O)c3ccc(C(=O)O)cn3)C2)nc2c1COC2
InChIKey: ULRGDYKGDBDNIB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.5, ALogP 1.45, HBA 9, HBD 3, PSA 138.8, QED 0.45
Compound (SMILES): CCOC(=O)/C=C/C=C/C(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: XTUKYCUOLCOMAX-JIZRHFDASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 547.65, ALogP 3, HBA 6, HBD 2, PSA 114.04, QED 0.23
Compound (SMILES): NNC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIKey: GUEYQPYRZAOWQL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of membrane bound human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 272.5 nM (pChEMBL 6.570000171661377)
Descriptors: MW 376.37, ALogP 0.32, HBA 7, HBD 3, PSA 145.99, QED 0.34
Compound (SMILES): C=CC(=O)N1CCCC(n2nc(-c3cnn(C)c3)c3c(N)ncnc32)C1
InChIKey: PDSOAOWMGLWOHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 396.2 nM (pChEMBL 6.400000095367432)
Descriptors: MW 352.4, ALogP 1.16, HBA 8, HBD 1, PSA 107.75, QED 0.71
Compound (SMILES): CCCC(C)O/N=C(\C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21
InChIKey: JVMFOJRWOSFHAK-RHJPCBELSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human Cb2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP levels
Measurement: EC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 371.52, ALogP 5.93, HBA 4, HBD 1, PSA 51.05, QED 0.4
Compound (SMILES): COC(=O)c1cc(C)sc1NC(=O)C1CCN(C(C)=O)CC1
InChIKey: AZHQTZUEVFODRJ-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 324.4, ALogP 2.04, HBA 5, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): Cn1ccc2c(Cc3ccc(-c4nccs4)cc3)cc(C(=O)N[C@@H]3CCCC[C@H]3O)nc21
InChIKey: CUCXAMADHBWULU-IFMALSPDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation of rat M1 receptor expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization pretreated for 2.5 mins followed by acetylcholine addition and measured after 1 min by Fluo-4-AM dye based assay
Measurement: EC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 446.58, ALogP 4.32, HBA 6, HBD 2, PSA 80.04, QED 0.48
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCCC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: LWDHUYPVZPEUAM-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 520.72, ALogP 5.21, HBA 6, HBD 0, PSA 56.75, QED 0.35
Compound (SMILES): N[C@@H](CSCCB(O)O)C(=O)O
InChIKey: OTJHLDXXJHAZTN-BYPYZUCNSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine Arg-1 using L-ARG as substrate incubated for 60 mins by OPA colorimetric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 193.03
Compound (SMILES): O=c1c2cc(-c3ccnc4ccccc34)ccc2ncn1-c1ccc(N2CCOCC2)cc1
InChIKey: MTDJGYWCNQTZLJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding affinity to partial length human KIT (I571 to D952 residues) expressed in bacterial expression system by KdELECT assay
Measurement: Kd = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 434.5, ALogP 4.44, HBA 6, HBD 0, PSA 60.25, QED 0.42