lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(C#Cc2cncc(OCC(=O)NCCCCCN(C)CCCCCCCCN=[N+]=[N-])c2)cs1
InChIKey: VUKQZDURBZZIME-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 525.72, ALogP 5.49, HBA 7, HBD 1, PSA 116.11, QED 0.09
Compound (SMILES): Cc1noc(C)c1-c1cc(N)c2ncn(Cc3ccccc3)c2c1
InChIKey: JNHVPJQTAXBUHN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal His-tagged BRD4 (BD1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide after 5 mins by alpha-screen assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 318.38, ALogP 3.94, HBA 5, HBD 1, PSA 69.87, QED 0.58
Compound (SMILES): CCCCCc1cc(O)c2c(c1)O[C@]1(C)CCCC(C)(C)[C@H]1C2
InChIKey: KPTGTVLDBMVBEX-TZIWHRDSSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.49, ALogP 5.64, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): NCCCCNCCCN(Cc1ccccc1)Cc1ccccc1
InChIKey: NUGZBDIOHFXCLC-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Mixed-type inhibition of Trypanosoma brucei trypanothione reductase assessed as enzyme-inhibitor-substrate complex using varying levels of TS2 as substrate in presence of NADPH by Lineweaver-Burk plot analysis
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.5, ALogP 3.41, HBA 3, HBD 2, PSA 41.29, QED 0.59
Compound (SMILES): COCCn1cc(-c2nn(CC3CCCN(C(=O)CC#N)C3)c3ncnc(N)c23)cn1
InChIKey: RNDWNJQXNLMNFL-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 = 696.8 nM (pChEMBL 6.159999847412109)
Descriptors: MW 423.48, ALogP 1.07, HBA 10, HBD 1, PSA 140.77, QED 0.59
Compound (SMILES): C=Cc1oc2ccccc2c(=O)c1CN(/C=C/C(=O)OC)Cc1ccccc1
InChIKey: ASFSQPGZJGJDBV-BUHFOSPRSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate incubated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.42, ALogP 4.12, HBA 5, HBD 0, PSA 59.75, QED 0.46
Compound (SMILES): NNC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccccn1
InChIKey: CEMZFTUSEIHJPT-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 = 884.9 nM (pChEMBL 6.050000190734863)
Descriptors: MW 359.37, ALogP -0.42, HBA 8, HBD 3, PSA 158.88, QED 0.32
Compound (SMILES): CCOC(=O)/C=C/C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: WISLRZADXFYSET-BUZBWCNWSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 494.59, ALogP 3.74, HBA 6, HBD 2, PSA 110.8, QED 0.32
Compound (SMILES): COc1ccc(Nc2nc(C#N)nc(NC3CCNCC3)n2)cc1
InChIKey: OCHLSZQVIBICKF-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 325.38, ALogP 1.66, HBA 8, HBD 3, PSA 107.78, QED 0.76
Compound (SMILES): CCOC(=O)/C=C/C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1
InChIKey: DXLLSNZJTDGBRA-VUOWKATKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 439.55, ALogP 1.66, HBA 6, HBD 2, PSA 114.04, QED 0.37
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@H]1CCN1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: XTHNKXHWYMMNTD-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta counting method
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 489.65, ALogP 4.08, HBA 5, HBD 1, PSA 72.54, QED 0.44
Compound (SMILES): Cn1cc(-c2ccc(Cc3cc(C(=O)NC4CCOCC4)nc4c3ccn4C)cn2)cn1
InChIKey: OYSPYZFYHUIBOS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human M2 receptor expressed in CHO cells co-expressing Gqi5 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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.51, ALogP 2.87, HBA 7, HBD 1, PSA 86.86, QED 0.53
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCCC1)c1cccs1
InChIKey: FKHCEPANSGYZPM-BJESRGMDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 469.7, ALogP 5.38, HBA 6, HBD 1, PSA 63.05, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)O)c2-c2cccs2)cc1
InChIKey: JCIZOEQFZRVFQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of transmembrane human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 1307 nM (pChEMBL 5.880000114440918)
Descriptors: MW 350.38, ALogP 1.34, HBA 7, HBD 2, PSA 128.17, QED 0.73
Compound (SMILES): CC(=O)NCc1cccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccccc3)cc2)c1
InChIKey: AWIONHVPTYTSHZ-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as CRE-SPAP production measured after 5 hrs incubation
Measurement: EC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 497.62, ALogP 2.7, HBA 6, HBD 4, PSA 116.76, QED 0.27
Compound (SMILES): O=C1C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ncccc23)C(=O)N1O
InChIKey: AKXUZWMUYIYFBC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length human aurora B 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 344.33, ALogP 2.71, HBA 4, HBD 3, PSA 102.08, QED 0.38
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: GXHLJIAHGPNYES-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta counting method
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 508.64, ALogP 3.37, HBA 7, HBD 0, PSA 75.21, QED 0.51
Compound (SMILES): O=C(Nc1ccc(N2CCC(C(=O)N3CCOCC3)CC2)cc1)c1cnc(Oc2ccccc2)nc1
InChIKey: NLSSUSRERAMBTA-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to full length recombinant human N-terminal His6-tagged H-PGDS expressed in Escherichia coli BL21(DE3) by SPR analysis
Measurement: Kd = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 487.56, ALogP 3.6, HBA 7, HBD 1, PSA 96.89, QED 0.57
Compound (SMILES): COCCn1cc(-c2nn(C3CCCN(C(=O)CC#N)C3)c3ncnc(N)c23)cn1
InChIKey: MHEOEIBMITWKMP-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human GST-tagged TYK2 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 = 3219.4 nM (pChEMBL 5.489999771118164)
Descriptors: MW 409.45, ALogP 1, HBA 10, HBD 1, PSA 140.77, QED 0.64
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1cccs1
InChIKey: JWSAKAYOFUWFOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of transmembrane human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 237.2 nM (pChEMBL 6.619999885559082)
Descriptors: MW 378.44, ALogP 1.82, HBA 8, HBD 1, PSA 117.17, QED 0.68
Compound (SMILES): COc1ccc(C(=O)[C@@]2(C)C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)cc1
InChIKey: KBXAUUMMWQQIIR-JAPCRPDMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding based liquid scintillation counting analysis
Measurement: EC50 = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 529.68, ALogP 5.2, HBA 6, HBD 0, PSA 57.23, QED 0.46
Compound (SMILES): Cn1cc(-c2nn(CC3CCCN(C(=O)CC#N)C3)c3ncnc(N)c23)cn1
InChIKey: QQGDMRXNKJFHEN-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human GST-tagged TYK2 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 = 2352.1 nM (pChEMBL 5.630000114440918)
Descriptors: MW 379.43, ALogP 0.96, HBA 9, HBD 1, PSA 131.54, QED 0.71
Compound (SMILES): Cc1cc(-c2ccc3c(=O)n(-c4ccccc4)[nH]c3n2)c(C)o1
InChIKey: BHJCGOXOUGUHEX-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JB6
Assay: Inhibition of recombinant human LOXL4 expressed in baculovirus infected insect cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 305.34, ALogP 3.59, HBA 4, HBD 1, PSA 63.82, QED 0.62
Compound (SMILES): Oc1noc2cccc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c12
InChIKey: KVAIBQQTUBXORG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Binding affinity to recombinant human AKR1C3 in presence of NADP+ by MST assay
Measurement: Kd = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 362.23, ALogP 5.31, HBA 4, HBD 2, PSA 58.29, QED 0.61
Compound (SMILES): CCOC(=O)/C=C/C(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: WISLRZADXFYSET-DYQZOYDYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 494.59, ALogP 3.74, HBA 6, HBD 2, PSA 110.8, QED 0.32
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: KZDFEDZILCEXQB-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta counting method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 506.7, ALogP 4.81, HBA 6, HBD 0, PSA 56.75, QED 0.38
Compound (SMILES): O=C(O)C[C@@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CC2)c1
InChIKey: YJXODXFHFQYURN-DVECYGJZSA-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.6, ALogP 4.83, HBA 4, HBD 2, PSA 65.46, QED 0.59
Compound (SMILES): COc1cccc(Nc2nc(C#N)nc(N3CCOCC3)n2)c1
InChIKey: UHCQVUSKXCWEQL-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 312.33, ALogP 1.33, HBA 8, HBD 1, PSA 96.19, QED 0.9
Compound (SMILES): CCCCCc1cc(O)c2c(c1)O[C@]1(C2)[C@@H](C)CCCC1(C)C
InChIKey: HMKNLZZEAWAZDQ-YCRPNKLZSA-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 HEK293 cells assessed as inhibition of capsaicin-induced increase in intracellular calcium level pretreated for 5 mins followed by capsaicin addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 316.49, ALogP 5.64, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(-c3ccco3)c2)cc1
InChIKey: GTTDVYCKFQYVNN-UHFFFAOYSA-N
Target: Protein max (SINGLE PROTEIN), Homo sapiens
UniProt: P61244
Assay: Binding affinity to His-tagged and maltose binding protein fused Max bHLH-LZ domain (unknown origin) by backscattering interferometry
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 385.38, ALogP 4.68, HBA 5, HBD 1, PSA 112.26, QED 0.4
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: VKVJQSCYLIOFEN-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 507.69, ALogP 4.21, HBA 7, HBD 0, PSA 69.64, QED 0.39
Compound (SMILES): Oc1noc2ccc(Nc3cccc(C(F)(F)F)c3)cc12
InChIKey: ZKEHDTLNCJMYNT-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human COX2 assessed as reduction in PGF2alpha production by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.23, ALogP 4.3, HBA 4, HBD 2, PSA 58.29, QED 0.74
Compound (SMILES): Clc1ccc(SCc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1
InChIKey: QAFYIAMZMFFEAQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR using peptide as substrate by fluorimetric analysis
Measurement: IC50 = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 336.25, ALogP 5.07, HBA 3, HBD 1, PSA 41.57, QED 0.68
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-UVPIQSCXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from recombinant mouse Cb2 receptor expressed in HEK293 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 371.52, ALogP 5.93, HBA 4, HBD 1, PSA 51.05, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(CO)c2-c2ccccn2)cc1
InChIKey: WOMJQYGRRPMCKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of transmembrane human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 331.36, ALogP 0.47, HBA 7, HBD 2, PSA 123.99, QED 0.72
Compound (SMILES): Cn1ccc(-c2ccc(Cc3cc(C(=O)NC4CCOC(C)(C)C4)nc4c3ccn4C)cn2)n1
InChIKey: JPTMWXJBVKWMOU-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 458.57, ALogP 3.65, HBA 7, HBD 1, PSA 86.86, QED 0.49
Compound (SMILES): N=C(N)c1ccc(CC(=O)[C@H](Cc2cccc(CN)c2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(C(=O)O)c2)cc1
InChIKey: HEKNEXYMJKVOGQ-SAIUNTKASA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human factor 11a using pefachrome PCa as substrate by UV-visible spectrophotometer
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 683.83, ALogP 3.48, HBA 7, HBD 6, PSA 205.53, QED 0.07
Compound (SMILES): CCn1cc(C2=C(c3cn(C(C)C)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: VGMGHXKQJJEULT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length human aurora B 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 413.48, ALogP 4.87, HBA 5, HBD 1, PSA 67.47, QED 0.38
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: ZEFQTKZNPBPUSX-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta counting method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 493.66, ALogP 3.82, HBA 7, HBD 0, PSA 69.64, QED 0.41
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
InChIKey: NIVBRIPUAQCFIE-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 478.64, ALogP 3.79, HBA 6, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2
InChIKey: DREIJXJRTLTGJC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 kinase domain using biotin-IRS1-substrate as substrate incubated for 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): N#CCCCCCn1cc(C2=C(c3cn(CCCCCC#N)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: QAMBUGZDXYEHNV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human haspin kinase domain expressed in bacteria using histone H3 (1 to 21 residues) peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.63, ALogP 6.33, HBA 6, HBD 1, PSA 103.61, QED 0.18
Compound (SMILES): CCCCCc1cc(O)c2c(c1)O[C@]1(C)CC[C@@H](I)C(C)(C)[C@H]1C2
InChIKey: JSSYKJQHXLSUCV-SFHLNBCPSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular calcium level by fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.38, ALogP 6.06, HBA 2, HBD 1, PSA 29.46, QED 0.35
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@@H]2CCOC2)c1
InChIKey: RZAGOFCCJINLJO-ROSOWXQZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells assessed as reduction in cell adhesion to vitronectin after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 479.62, ALogP 4.12, HBA 6, HBD 2, PSA 83.92, QED 0.53
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: TVTKXMSEQXXPJA-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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\OCCCC#N)cc1OC2(C)C
InChIKey: BPUPSNATXJVJDE-QRHYHNLTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from recombinant mouse Cb2 receptor expressed in HEK293 cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 368.48, ALogP 5.05, HBA 5, HBD 1, PSA 74.84, QED 0.34
Compound (SMILES): CC(C)n1cc(C2=C(c3cn(C)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: DQMTUDZOBTYFRY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length human aurora B 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 399.45, ALogP 4.38, HBA 5, HBD 1, PSA 67.47, QED 0.41
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CC4(CCOCC4)C3)c2n1
InChIKey: JFSVDNNSGLCJII-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60 to 90 mins by caliper assay
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 486.58, ALogP 3.89, HBA 10, HBD 1, PSA 103.11, 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-RDGATRHJSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Antagonist activity at human integrin alphaVbeta8 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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 487.65, ALogP 4.76, HBA 6, HBD 2, PSA 83.28, QED 0.45
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: APLABOCEGYBQFY-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 492.67, ALogP 4.42, HBA 6, HBD 0, PSA 56.75, QED 0.4
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: WFZGNCZPMNZWQB-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 506.7, ALogP 4.81, HBA 6, HBD 0, PSA 56.75, QED 0.38
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccccn1
InChIKey: SLZSEDNJSHGVKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of transmembrane human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 1423 nM (pChEMBL 5.849999904632568)
Descriptors: MW 373.39, ALogP 1.15, HBA 8, HBD 1, PSA 130.06, QED 0.66
Compound (SMILES): CCCN(CCc1ccc(NC(=O)CCc2cn(CCCCCCNC(=O)COc3cncc(C#Cc4csc(C)n4)c3)nn2)cc1)C1CCc2c(O)cccc2C1
InChIKey: FFSGPPYSYVXBKP-UHFFFAOYSA-N
Target: D(2) dopamine receptor/Metabotropic glutamate receptor 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P41594
Assay: Agonist activity at human dopamine D2 receptor /mGluR5a (unknown origin) 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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 803.05, ALogP 6.68, HBA 11, HBD 3, PSA 147.39, QED 0.06
Compound (SMILES): N#Cc1nc(Nc2cccc(OC(F)(F)F)c2)nc(NC2CCNCC2)n1
InChIKey: DOCKONDCDYZCFE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-LR-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 379.35, ALogP 2.55, HBA 8, HBD 3, PSA 107.78, QED 0.73
Compound (SMILES): Cn1cc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCCC[C@H]4O)nc4c3ccn4C)cn2)cn1
InChIKey: QETXCVVDKIZVFR-FYYLOGMGSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 444.54, ALogP 2.99, HBA 7, HBD 2, PSA 97.86, QED 0.49
Compound (SMILES): N#Cc1nc(Nc2cccc(OC(F)(F)F)c2)nc(N2CCOCC2)n1
InChIKey: ZMSBHJFNUGWVEG-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 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 366.3, ALogP 2.22, HBA 8, HBD 1, PSA 96.19, QED 0.88
Compound (SMILES): Cc1cc(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)[nH]n1
InChIKey: NLUXMQVEMDAZTJ-HYBUGGRVSA-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 473.62, ALogP 4.65, HBA 5, HBD 3, PSA 94.14, QED 0.42
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCCCC[C@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: LNQZDENLMNRNTR-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta counting method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 535.74, ALogP 4.99, HBA 7, HBD 0, PSA 69.64, QED 0.35
Compound (SMILES): CC(C)CCN(C(=O)CCl)c1cc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc(C(F)(F)F)c1
InChIKey: UGFIPIXTQKVDIU-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of NNMT in human 786-O cell lysate using d4-nicotinamide as substrate pretreated for 1 hr at 3 mins post 80 uM SAM addition followed by substrate addition measured after 15 to 30 mins by LC-MS analysis
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 485.89, ALogP 5.16, HBA 4, HBD 1, PSA 92.55, QED 0.3
Compound (SMILES): C=Cc1oc2ccc(Br)cc2c(=O)c1CN(/C=C/C(=O)OC)Cc1ccccc1
InChIKey: RYHDVPSSHXBNML-VAWYXSNFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 454.32, ALogP 4.89, HBA 5, HBD 0, PSA 59.75, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: BLDLDULDJCSLSE-BEBLFPGGSA-N
Target: Mannan-binding lectin serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48740
Assay: Inhibition of MASP-1 (unknown origin) using Z-L-LysSBzl hydrochloride as substrate preincubated for 1 hr followed by substrate addition
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1470.78
Compound (SMILES): NNC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Br)cc1
InChIKey: QXQIZKGYNUGQGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of transmembrane human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 1353 nM (pChEMBL 5.869999885559082)
Descriptors: MW 437.28, ALogP 0.95, HBA 7, HBD 3, PSA 145.99, QED 0.31
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)C(=O)c4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: LOYLCDWZMBZEQT-MUPDXCHFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding based liquid scintillation counting analysis
Measurement: EC50 = 1464 nM (pChEMBL 5.829999923706055)
Descriptors: MW 499.65, ALogP 5.19, HBA 5, HBD 0, PSA 48, QED 0.51
Compound (SMILES): CCOc1cc(-c2nnc(CCN(C)C)n2C)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
InChIKey: OQGWFLXBPGEVIM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60 to 90 mins by caliper assay
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 517.68, ALogP 4.83, HBA 10, HBD 2, PSA 105.91, QED 0.31
Compound (SMILES): Cn1ccc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCCC[C@H]4O)nc4c3ccn4C)cn2)n1
InChIKey: LQAGTZGPTKEOOY-FYYLOGMGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat M1 receptor expressed in CHO cells assessed as increase in calcium mobilization measured after 2.5 mins by Fluo-4-AM dye based assay
Measurement: EC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 444.54, ALogP 2.99, HBA 7, HBD 2, PSA 97.86, QED 0.49
Compound (SMILES): O=S(=O)(c1ccnc2ccccc12)N1CCCC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: LRFRSQHIWUYEAT-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta counting method
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 521.71, ALogP 4.6, HBA 7, HBD 0, PSA 69.64, QED 0.37
Compound (SMILES): CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCCC(F)(F)F)cc1OC2(C)C
InChIKey: RWEZCKHLJUUGGI-ZWGZPCIOSA-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 411.46, ALogP 6.09, HBA 4, HBD 1, PSA 51.05, QED 0.28
Compound (SMILES): Cn1cc(C2=C(c3cn(CCCCCC(=O)O)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: IEKFVXRUVOKBHO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length human aurora B 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 471.51, ALogP 4.45, HBA 6, HBD 2, PSA 104.77, QED 0.22
Compound (SMILES): NC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1cccs1
InChIKey: XSQHOKUBBXFZDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of transmembrane human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 225.4 nM (pChEMBL 6.650000095367432)
Descriptors: MW 349.4, ALogP 0.74, HBA 7, HBD 2, PSA 133.96, QED 0.72
Compound (SMILES): COc1ccc2c(c1)C/C(=C/c1ccccc1-c1ccc3nc(N)ccc3c1)C2=O
InChIKey: JRVMVHDNABIRIF-MOSHPQCFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) measured after 2 hrs by FRET assay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 392.46, ALogP 5.32, HBA 4, HBD 1, PSA 65.21, QED 0.48
Compound (SMILES): O=c1[nH]c2c(N3CCN(CC[C@@H]4CCCN4S(=O)(=O)c4cccc5ncccc45)CC3)cccc2o1
InChIKey: XDVPBSXXZFHLIM-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta counting method
Measurement: Ki = 2453 nM (pChEMBL 5.610000133514404)
Descriptors: MW 507.62, ALogP 3.03, HBA 7, HBD 1, PSA 102.75, QED 0.43
Compound (SMILES): CCOC(=O)/C=C/C(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: YJYSHOADPNSQGD-RDKOQUGISA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 452.51, ALogP 2.72, HBA 6, HBD 2, PSA 110.8, QED 0.4
Compound (SMILES): CCN1/C(=C2\C(=O)N(c3ccccc3)N=C2Nc2ccccc2)C=Cc2ccccc21
InChIKey: LUUCQXGRDYPNRB-VHXPQNKSSA-N
Target: Lysyl oxidase homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JB6
Assay: Inhibition of recombinant human LOXL4 expressed in baculovirus infected insect cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.49, ALogP 5.27, HBA 4, HBD 1, PSA 47.94, QED 0.6
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: XJVWJSRTBAVLPD-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta counting method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 506.7, ALogP 4.81, HBA 6, HBD 0, PSA 56.75, QED 0.38
Compound (SMILES): CCCCO/N=C(\C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21
InChIKey: LAMDHEQCZZRWLN-MUPDODCCSA-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 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 357.49, ALogP 5.54, HBA 4, HBD 1, PSA 51.05, QED 0.33
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@H]1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: AAYBHLNWKYXETD-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 508.62, ALogP 4.94, HBA 6, HBD 0, PSA 79.54, QED 0.37
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/NNc1nnc(C)c(O)n1
InChIKey: QXFKEPHBURJYFT-XYOKQWHBSA-N
Target: Lysyl oxidase homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JB6
Assay: Inhibition of recombinant human LOXL4 expressed in baculovirus infected insect cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.33, ALogP 1.11, HBA 8, HBD 3, PSA 115.63, QED 0.57
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCCC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: GGVSMYIRKIXVCG-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta counting method
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 521.71, ALogP 4.6, HBA 7, HBD 0, PSA 69.64, QED 0.37
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3cc(NC(=O)CCCC(=O)NO)ccc32)c(O)cc1O
InChIKey: DASBFJPCNYHYIF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKK(Ac) as substrate
Measurement: IC50 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 441.48, ALogP 3.04, HBA 6, HBD 5, PSA 139.2, QED 0.33
Compound (SMILES): COc1cc(Nc2ncc(C#N)c(Nc3ccccc3C(N)=O)n2)ccc1N1CCN(C)CC1
InChIKey: AOADXAAWRGMPGF-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-[3',6'-dihydroxy-3-oxo-3H-spiro(2-benzofuran-1,9'-xanthen)-5-yl]-N'-[2-(4-{4-[N-(2-chloro-6-methylphenyl)-5-carboxamido]-thiazol-2-yl})-amino-2-methyl-pyrimid-6-yl)piperazinyl]-ethyl]thiourea binding to human PKMYT1 kinase doamin expressed in Escherichia coli BL21 after 120 mins by fluorescence polarization asay
Measurement: IC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 458.53, ALogP 2.69, HBA 9, HBD 3, PSA 132.43, QED 0.49
Compound (SMILES): Cc1noc(C)c1-c1cc(N)c2ncn(Cc3ccc(C4CO4)cc3)c2c1
InChIKey: XINQCOMOQIYWTG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal His-tagged BRD4 (BD1/BD2) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide after 30 mins by alpha-screen assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 360.42, ALogP 4.01, HBA 6, HBD 1, PSA 82.4, QED 0.44
Compound (SMILES): C=CC(=O)N1CCCC(Cn2nc(-c3cnn(C)c3)c3c(N)ncnc32)C1
InChIKey: QADQQWAJRDABQR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human GST-tagged TYK2 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 = 3964.8 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.43, ALogP 1.23, HBA 8, HBD 1, PSA 107.75, QED 0.7
Compound (SMILES): Cn1ccc(-c2ccc(Cc3cc(C(=O)NC[C@@H]4CCCO4)nc4c3ccn4C)cn2)n1
InChIKey: FGEROXCEFCKHLR-SFHVURJKSA-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 430.51, ALogP 2.87, HBA 7, HBD 1, PSA 86.86, QED 0.51
Compound (SMILES): O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1
InChIKey: QEBYISWYMFIXOZ-INIZCTEOSA-N
Target: Transient receptor potential cation channel subfamily V member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NET8
Assay: Inhibition of TRPV3 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 453.32, ALogP 3.87, HBA 5, HBD 2, PSA 101.41, QED 0.55
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)C(=O)c4ccc(C(F)(F)F)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: XJMKGMFJEWMXQR-MUPDXCHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding based liquid scintillation counting analysis
Measurement: EC50 = 164.6 nM (pChEMBL 6.78000020980835)
Descriptors: MW 567.65, ALogP 6.21, HBA 5, HBD 0, PSA 48, QED 0.39
Compound (SMILES): CC(C)(CCCCC(=O)NO)Nc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O
InChIKey: RHUMXXCHLQENCI-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using fluorogenic HDAC substrate after 10 mins by spectrophotometric method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 413.4, ALogP 3.3, HBA 6, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): CC(C)(C)C1=NN(c2ccccc2)C(=O)C1
InChIKey: NOSULZKBEJXMKJ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JB6
Assay: Inhibition of recombinant human LOXL4 expressed in baculovirus infected insect cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.28, ALogP 2.83, HBA 2, HBD 0, PSA 32.67, QED 0.71
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(CCCC(C)(C)c1ccc(C)cc1)CC2
InChIKey: HVACNJHBAXOENX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular calcium level by fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 408.63, ALogP 7.67, HBA 2, HBD 1, PSA 29.46, QED 0.43
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCCCC[C@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: ACSUMENHCIMTQG-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta counting method
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 534.75, ALogP 5.6, HBA 6, HBD 0, PSA 56.75, QED 0.32
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2ccnn2)c1
InChIKey: XQHLFZJLRICIOE-DENIHFKCSA-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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 460.58, ALogP 3.53, HBA 7, HBD 2, PSA 96.17, QED 0.5
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3cc(NC(=O)CCCCCCC(=O)NO)ccc32)c(O)cc1O
InChIKey: VEWUPPDYQVYPFZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKK(Ac) as substrate
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 483.57, ALogP 4.21, HBA 6, HBD 5, PSA 139.2, QED 0.19
Compound (SMILES): O=C(O)CCCCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: YAPCPBJABJHWRU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length human aurora B 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): 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 = 760 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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length human aurora B 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-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 = 3.981 nM (pChEMBL 8.399999618530273)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta counting method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
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 mGluR5a (unknown origin) expressed in HEK293T cell membranes co-expressing human dopamine D2 receptor after 1 hr by liquid scintillation counting
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 930.28, ALogP 8.56, HBA 12, HBD 3, PSA 150.63, QED 0.03
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 Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
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), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in human CCL20-dependent cell migration incubated for 4 hrs by Diff-Quik staining based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
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: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL (unknown origin) by phosphocellulose paper disk assay
Measurement: IC50 = 10 nM (pChEMBL 8)
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: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60 to 90 mins by caliper assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 444.54, ALogP 4.26, HBA 9, HBD 1, PSA 93.88, QED 0.47
Compound (SMILES): COc1ccccc1-c1cc(=O)c2c(=O)n(-c3ccccc3)[nH]c2[nH]1
InChIKey: NOOROPYNXWUKQA-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JB6
Assay: Inhibition of recombinant human LOXL4 expressed in baculovirus infected insect cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.35, ALogP 2.68, HBA 4, HBD 2, PSA 79.88, QED 0.6