lovingscience/chembl-v37-raw-activities huggingface dataset:
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: 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 > 31622.78 nM (pChEMBL 4.5)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 520.72, ALogP 5.21, HBA 6, HBD 0, PSA 56.75, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CS/C=C/CCC[C@@H](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](CCC(=O)O)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: OQBINDZPXYXSQD-UHRBESJYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to recombinant human ERbeta LBD (259 to 498 residues) C334S/C369S/C481S triple mutant expressed in Escherichia coli BL21(DE3) using FAM-labelled compound after 1 hr by fluorescence polarization method
Measurement: Kd = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 1579.98
Compound (SMILES): N[C@@H](CSCCB(O)O)C(=O)O
InChIKey: OTJHLDXXJHAZTN-BYPYZUCNSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Competitive inhibition of human ARG2
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 193.03
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccc2ccccc2n1
InChIKey: WYJMUIVDGILSRO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3H]5-HT uptake by micro beta scintillation counting analysis
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 443.38, ALogP 4.48, HBA 4, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc2c(N3CCOCC3)cccc12)C1CC1
InChIKey: INTAIAACRCSJCO-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.94, ALogP 5.21, HBA 6, HBD 2, PSA 62.31, QED 0.55
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(N3CCCC3)cc2)c2ccccc21
InChIKey: NVUUIVKNLFQFMY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Induction of p53 transcriptional activity (unknown origin) expressed in HEK293 cells coexpressing TK-driven Rluc after 20 to 22 hrs by luciferase reporter gene assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 357.48, ALogP 2.93, HBA 4, HBD 0, PSA 43.86, QED 0.85
Compound (SMILES): COc1cc(Nc2c(NCCCCCC(=O)NO)c(=O)c2=O)ccc1N(C)C
InChIKey: SYNGXDRIRFUZMZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 390.44, ALogP 1.58, HBA 8, HBD 4, PSA 120, QED 0.2
Compound (SMILES): Cc1sc(-c2ccc(Cl)cc2)nc1OCCCN(C)C
InChIKey: MQRXLLZBYBUOHH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 310.85, ALogP 4.1, HBA 4, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): C[C@@H](CCCCC(=O)NO)Nc1c(Nc2ccc(N(C)C)cc2)c(=O)c1=O
InChIKey: COTJKJPRKORRNQ-LBPRGKRZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 374.44, ALogP 1.96, HBA 7, HBD 4, PSA 110.77, QED 0.22
Compound (SMILES): COc1ccc(COc2ccc(-c3ccc(C(=O)[O-])c(O)c3)cc2)cc1.[K+]
InChIKey: NKQHKIGRQCTFMQ-UHFFFAOYSA-M
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of mouse recombinant glycolate oxidase expressed in Escherichia coli using glycolate as substrate by sulfonated DCIP dye-based assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 350.37, ALogP 4.35, HBA 4, HBD 2, PSA 75.99, QED 0.69
Compound (SMILES): CCCCCC[C@@H](O)C/C=C/CCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: FEARCXYRCLNTRM-UQNNOOFXSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.63, ALogP 6.03, HBA 4, HBD 3, PSA 78.79, QED 0.2
Compound (SMILES): O=c1c2cc(-c3ccnc4ccccc34)ccc2ncn1-c1ccc(N2CCOCC2)cc1
InChIKey: MTDJGYWCNQTZLJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Binding affinity to partial length human PDGFRB (V582 to Y1009 residues) expressed in bacterial expression system by KdELECT assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 434.5, ALogP 4.44, HBA 6, HBD 0, PSA 60.25, QED 0.42
Compound (SMILES): Cc1sc(-c2ccc(C#N)cc2)nc1OC(=O)N1CCC(N2CCCCC2)CC1
InChIKey: CTQJRALGBZUXKM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 410.54, ALogP 4.44, HBA 6, HBD 0, PSA 69.46, QED 0.75
Compound (SMILES): O=Cc1ccc(-c2ccc(C(=O)O)c(O)c2)o1
InChIKey: BKNVVYRQMKQLFC-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of mouse recombinant glycolate oxidase expressed in Escherichia coli using glycolate as substrate by sulfonated DCIP dye-based assay
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 232.19, ALogP 2.16, HBA 4, HBD 2, PSA 87.74, QED 0.79
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: Displacement of [3H]MPEP from recombinant mGluR5 (unknown origin) expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
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 4 hrs by alpha-screen assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 318.38, ALogP 3.94, HBA 5, HBD 1, PSA 69.87, QED 0.58
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3cccc(-c4cn(CCCCCC(=O)NO)nn4)c3)c2c1
InChIKey: OAFCECCDOLQMML-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-peptide as substrate pretreated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 531.02, ALogP 6.12, HBA 8, HBD 3, PSA 114.19, QED 0.09
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 V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced increase in intracellular calcium level pretreated for 5 mins followed by LPC 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): CC(C)C[C@H](NC(=O)CNC(=O)C1CC1)B(O)O
InChIKey: ULDOYVXMNDQUPZ-VIFPVBQESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric method
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 256.11
Compound (SMILES): CN1CCC(Oc2nn(C)c3cc(Nc4n[nH]c5cccnc45)ccc23)CC1
InChIKey: AUHOJMFHOZABMV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 377.45, ALogP 3.06, HBA 7, HBD 2, PSA 83.89, QED 0.57
Compound (SMILES): CC(C)CCN(C(=O)CCl)c1cc(C(=O)NCc2ccccc2)cc(C(F)(F)F)c1
InChIKey: PMZMPRUDKBOWIY-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of SAH-rhodamine binding to NNMT in human 786-O cell soluble proteomic lysate preincubated for 1 hr followed by SAH-rhodamine addition measured after 5 mins by Gel-based ABPP analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 440.89, ALogP 5.25, HBA 2, HBD 1, PSA 49.41, QED 0.57
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(F)nc1
InChIKey: ZMAZFLYNXDWFFF-KIHHCIJBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux preincubated for 10 mins followed by RANTES addition by fluo-4AM-based fluorescence assay
Measurement: IC50 = 251.6 nM (pChEMBL 6.599999904632568)
Descriptors: MW 532.66, ALogP 5.49, HBA 6, HBD 1, PSA 75.94, QED 0.46
Compound (SMILES): Cc1cccc(C)c1NC(=O)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: NADIRGIQSOUGCL-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 4.14, HBA 2, HBD 2, PSA 51.37, QED 0.73
Compound (SMILES): C[C@H](Nc1c(NCCCCCC(=O)NO)c(=O)c1=O)c1ccccc1
InChIKey: IGBHNNFWJLUBKS-LBPRGKRZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 345.4, ALogP 1.93, HBA 6, HBD 4, PSA 107.53, QED 0.23
Compound (SMILES): C=CCCC[C@](C)(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](CCC(N)=O)C(=O)N[C@@](C)(CCCC=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: XAWLKLNLPWBKOF-HHULXUSDSA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1424.67
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 complex using varying levels of TS2 as substrate in presence of NADPH by Lineweaver-Burk plot analysis
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
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 JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 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 = 87.4 nM (pChEMBL 7.059999942779541)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by Ellman's 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 477.6 nM (pChEMBL 6.320000171661377)
Descriptors: MW 359.37, ALogP -0.42, HBA 8, HBD 3, PSA 158.88, QED 0.32
Compound (SMILES): CC(C)(CO)NS(=O)(=O)c1cccc(CNC(=O)c2cnc(-c3cccc(F)c3)nc2)c1
InChIKey: LEBWFMOAVFZZQZ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of HPGDS (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 458.52, ALogP 2.26, HBA 6, HBD 3, PSA 121.28, QED 0.48
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)c2cccc3ccccc23)cc1
InChIKey: RUFBMSTUAPVRGK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at full length human FXR expressed in HeLa cells co-expressing BSEP-pGL3/pSG5-hRXR assessed as inhibition of GW4064-induced receptor activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 305.33, ALogP 3.72, HBA 2, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)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](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: SLQZNOAPGQEVQL-AIFXSXIMSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of FAM-LTERHKILHRLLQEGSPSD from ERbeta (unknown origin) (260 to 502 residues) expressed in Escherichia coli rosetta (DE3) after 1 hr by fluorescence polarization assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1288.67
Compound (SMILES): N#Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(O)c3)C2=O)cc1
InChIKey: RTHJVGUKMHSWDR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated recombinant human LSD1 (151 to 852 residues) expressed in Escherichia coli using histone H3 (1 to 21 residues) K4me2 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by peroxidase-coupled assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 349.3, ALogP 1.64, HBA 6, HBD 3, PSA 130.73, QED 0.43
Compound (SMILES): CCCCCOC(=O)Nc1cccc(NC(=O)Nc2ccc(CCNC[C@H](O)COc3cccc4[nH]ccc34)cc2)c1
InChIKey: QGXAKEYLIBIMQS-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 1.782 nM (pChEMBL 8.75)
Descriptors: MW 573.69, ALogP 6.12, HBA 6, HBD 6, PSA 136.74, QED 0.09
Compound (SMILES): Cl.O=C(O)C[C@@H]1COc2cc(OCc3cccc(-c4ccc5c(c4)CN(Cc4ccccc4)CC5)c3)ccc21
InChIKey: GXGJGWCYJCHOIP-XXIQNXCHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Transactivation of human GPR40 expressed in HEK293 cells after 24 hrs by Elk-Gal4 luciferase reporter assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 505.61, ALogP 6.44, HBA 4, HBD 1, PSA 59, QED 0.3
Compound (SMILES): Cc1cccc(C[n+]2cccc(Cn3c4ccccc4c4ccccc43)c2)c1.[Cl-]
InChIKey: DSEOYXODROBTOB-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 363.48, ALogP 5.49, HBA 1, HBD 0, PSA 8.81, QED 0.37
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1
InChIKey: RYOOGRGXRNFQLG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotometric assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 364.43, ALogP 3.88, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): O=S(=O)(CC1CCCCC1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: WDGQYGLLMKCMFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 585.56, ALogP 5.82, HBA 7, HBD 0, PSA 84.22, QED 0.28
Compound (SMILES): C[C@H](NC(=O)N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1Br)C(F)(F)F
InChIKey: GZJHLTVSKCCFRM-ZANVPECISA-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 470.21, ALogP 5.2, HBA 2, HBD 2, PSA 54.02, QED 0.6
Compound (SMILES): NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(Cl)c(C(F)(F)F)c3)nnnc12
InChIKey: RNQGOVIVNIRUOZ-MRXNPFEDSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal 6His-tagged human recombinant p70S6K T412E mutant (1 to 421 residues) in Sf21 insect cells using FITC-AHA-AKRRRLSSLRA-OH substrate peptide incubated for 90 mins
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 450.85, ALogP 3.65, HBA 6, HBD 2, PSA 97.03, QED 0.59
Compound (SMILES): C[C@H](Cc1ccc(OCc2cccc(Cl)c2)cc1)N(C)CC(=O)O
InChIKey: FDOLYZTUGCBCRQ-CQSZACIVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using benzylamine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 347.84, ALogP 3.87, HBA 3, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): N#Cc1ccc2c(c1)nc(NCCc1c[nH]c3ccccc13)n2Cc1ccccc1Cl
InChIKey: BBKXYSAQVDUEPE-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as reduction in 5-LO product formation preincubated for 15 mins followed by A23187 and arachidonic acid addition and measured after 10 mins by UV based RP-HPLC analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 425.92, ALogP 5.75, HBA 4, HBD 2, PSA 69.43, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)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](CCC(=O)O)C(N)=O
InChIKey: BJZCPAUHLAXXMT-MBXDPUPWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to recombinant human ERbeta LBD (259 to 498 residues) C334S/C369S/C481S triple mutant expressed in Escherichia coli BL21(DE3) using FAM-labelled compound after 1 hr by fluorescence polarization method
Measurement: Kd = 179.3 nM (pChEMBL 6.75)
Descriptors: MW 1537.88
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1C[C@H]2Nc1ncnc2c(Nc3ccc(S(C)(=O)=O)cc3F)ncnc12
InChIKey: DNTFUMWXHOJAOZ-YZVOILCLSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells assessed as cAMP accumulation after 1 hr by ultra LANCE assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 543.63, ALogP 3.91, HBA 10, HBD 2, PSA 139.3, QED 0.49
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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 494.59, ALogP 3.74, HBA 6, HBD 2, PSA 110.8, QED 0.32
Compound (SMILES): Cc1nnc(C2CC2)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cccs1
InChIKey: KMRKXLPHAWHFKZ-BJESRGMDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux preincubated for 10 mins followed by RANTES addition by fluo-4AM-based fluorescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 517.69, ALogP 5.77, HBA 6, HBD 1, PSA 63.05, QED 0.48
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCSc1nc2ccccc2s1
InChIKey: WYKAAMJALSKDRT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 454.71, ALogP 8.22, HBA 4, HBD 1, PSA 41.99, QED 0.23
Compound (SMILES): O=C(OC1CCC1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: VUGBXKWRUKYWQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 523.42, ALogP 5.6, HBA 7, HBD 0, PSA 76.38, QED 0.35
Compound (SMILES): CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCCc1c[nH]c2ccccc12)c1ccc(C(=N)N)cc1)C(C)C
InChIKey: JWQVIEIXGMBAOD-RCXOJSRJSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1440.85
Compound (SMILES): COc1ccc(Nc2nc(C#N)nc(NC3CCNCC3)n2)cc1
InChIKey: OCHLSZQVIBICKF-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate measured for 30 mins by fluorescence method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 439.55, ALogP 1.66, HBA 6, HBD 2, PSA 114.04, QED 0.37
Compound (SMILES): C=CS(=O)(=O)N(C)c1cccc(-c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)c1
InChIKey: RCPFXJSYEQFUSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), ATP (20 μM), and assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij 35 surfactant and 4 mM DTT in 1.6% DMSO), with a final volume of 30 μL. After incubating at room temperature for 60 min., the reaction was terminated by adding 45 μL of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to control reactions with no enzyme (for 100% inhibition) and controls with no inhibitor (for 0% inhibition). Dose response curves were generated to determine the concentration required for inhibiting 50% of Btk activity (IC50). Compounds were dissolved at 10 mM in DMSO and evaluated at eleven concentrations.
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 383.47, ALogP 3.46, HBA 3, HBD 2, PSA 96.26, QED 0.71
Compound (SMILES): CCc1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: QZNWCXBCJLUOHI-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: Kd = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 341.43, ALogP 3.15, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CCCc1cc(C(=O)OCC)c(NC(=O)C2CCN(C(C)=O)CC2)s1
InChIKey: NSVWMAFHGWNTIJ-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: Kd = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 366.48, ALogP 3.07, HBA 5, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): O=C(O)c1ccc(C(=O)NC2CCN(c3nc4c(c(Nc5ccc6c(c5)OCCO6)n3)COC4)C2)nc1
InChIKey: QTVODDZWZFDZHV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (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 504.5, ALogP 2.12, HBA 10, HBD 3, PSA 148.03, QED 0.45
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@H]1CCN1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: XTHNKXHWYMMNTD-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
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 M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at holding potential of -80 mV after 60 secs by patch clamp assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 707.8 nM (pChEMBL 6.150000095367432)
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-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 23490 nM (pChEMBL 4.630000114440918)
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: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length human CDK2/cyclin A using histone H1 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): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C
InChIKey: IVRWNECFUKZFIO-ZQNCWKIPSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 1152.5
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: GXHLJIAHGPNYES-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 508.64, ALogP 3.37, HBA 7, HBD 0, PSA 75.21, QED 0.51
Compound (SMILES): COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(C(F)(F)F)c2)cc1OC
InChIKey: LRYULQNWTCDVFL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.36, ALogP 3.32, HBA 7, HBD 2, PSA 98.5, QED 0.63
Compound (SMILES): CO[C@H]1CNC[C@@H](OC)[C@@H]1Nc1nccc2cc(C)c(=O)[nH]c12
InChIKey: XVRXTHYPYWDQSR-IMRBUKKESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-tagged Thr-BRD4 (BD1) (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) after 30 mins in presence of biotinylated triacetylated histone H4 peptide by alexa fluor 647 dyse based TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.38, ALogP 0.65, HBA 6, HBD 3, PSA 88.27, QED 0.77
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 recombinant human HPGDS expressed in Escherichia coli BL21 (DE3) measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
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: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) 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 = 496.8 nM (pChEMBL 6.300000190734863)
Descriptors: MW 409.45, ALogP 1, HBA 10, HBD 1, PSA 140.77, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cc(-c4ccccc4)nc4noc(N)c34)cc2)c1
InChIKey: FIJNRZZNZAHZPL-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 435.49, ALogP 6.09, HBA 5, HBD 3, PSA 106.07, QED 0.32
Compound (SMILES): O=[N+]([O-])OCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: YNBLGAIFNAPXFU-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition and measured after 2 hrs by liquid scintillation counting method
Measurement: IC50 = 246.3 nM (pChEMBL 6.610000133514404)
Descriptors: MW 469.87, ALogP 1.03, HBA 9, HBD 4, PSA 151.75, QED 0.24
Compound (SMILES): C=CC(=O)NC(C)(C)c1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)c1
InChIKey: DYFPMTSWCLHGHL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length His-tagged BTK cytoplasmic domain expressed in baculovirus expression system using fluorescence-labelled peptide as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 459.59, ALogP 4.35, HBA 3, HBD 4, PSA 108.21, QED 0.41
Compound (SMILES): CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCCn3ccnc3)cc1OC2(C)C
InChIKey: QKBXWWXISNKLHG-VFLCRGENSA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 409.53, ALogP 5.03, HBA 6, HBD 1, PSA 68.87, QED 0.31
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1cccs1
InChIKey: JWSAKAYOFUWFOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 376.4 nM (pChEMBL 6.420000076293945)
Descriptors: MW 378.44, ALogP 1.82, HBA 8, HBD 1, PSA 117.17, QED 0.68
Compound (SMILES): CCC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)c1C
InChIKey: GMLFNWIALDGQSP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length His-tagged BTK cytoplasmic domain expressed in baculovirus expression system using fluorescence-labelled peptide as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 429.52, ALogP 4.97, HBA 3, HBD 4, PSA 108.21, QED 0.36
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: Displacement of [3H]U69,593 from human KOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 529.68, ALogP 5.2, HBA 6, HBD 0, PSA 57.23, QED 0.46
Compound (SMILES): C=C(CN1CCOCC1)C(=O)Nc1ccc(NC(=O)Nc2ccc(-c3cc(C)nc4noc(N)c34)cc2)cc1C
InChIKey: KUCXTSWMHVRSTA-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 541.61, ALogP 4.56, HBA 8, HBD 4, PSA 147.64, QED 0.25
Compound (SMILES): Cc1c(NC(=O)/C=C/CN(C)C)cccc1-c1ccc(C(N)=O)c2[nH]c3c(c12)CCC(C(C)(C)O)C3
InChIKey: VPPMCSWUCNZRFS-JXMROGBWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length His-tagged BTK cytoplasmic domain expressed in baculovirus expression system using fluorescence-labelled peptide as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 488.63, ALogP 4.17, HBA 4, HBD 4, PSA 111.45, QED 0.37
Compound (SMILES): CCOCC(=O)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: CHCOBGNEMLRXSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 511.41, ALogP 4.47, HBA 7, HBD 0, PSA 76.38, QED 0.38
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CCCCCCCCCCC(=O)NO
InChIKey: SLAZSKUYTGFSHH-UMSFTDKQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 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 = 12620 nM (pChEMBL 4.900000095367432)
Descriptors: MW 619.72, ALogP 5.3, HBA 10, HBD 3, PSA 157.05, QED 0.07
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)OC(=O)c4ccc(C(F)(F)F)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: MDDVIPIKZRUPNM-PFQPMKHESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 168.8 nM (pChEMBL 6.769999980926514)
Descriptors: MW 583.65, ALogP 5.94, HBA 6, HBD 0, PSA 57.23, QED 0.39
Compound (SMILES): C=CCOc1ccc(-c2nc(-c3cccnc3)cn2O)cc1C#N
InChIKey: NLYJIGKWPPBWBQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 318.34, ALogP 3.29, HBA 6, HBD 1, PSA 83.96, QED 0.58
Compound (SMILES): CC(C)CS(=O)(=O)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: RKRMTXBPFNWJNO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 545.5, ALogP 4.9, HBA 7, HBD 0, PSA 84.22, QED 0.34
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(F)(F)C(NCc1ccccc1)c1ccccc1
InChIKey: CPQYYVZLOMJFSK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABA-B1/B2 receptor expressed in HEK293/Cre-luc cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 = 57400 nM (pChEMBL 4.239999771118164)
Descriptors: MW 385.84, ALogP 5.69, HBA 2, HBD 1, PSA 29.1, QED 0.53
Compound (SMILES): COc1cc(Nc2ncc3c(n2)-c2ccccc2SC3)cc(OC)c1OC
InChIKey: ODOYGARIJCTGDB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 381.46, ALogP 4.52, HBA 7, HBD 1, PSA 65.5, QED 0.7
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(OCCCCC(=O)NO)cc1
InChIKey: AGDNILXHLCBNFK-YCNYHXFESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in Sf9 cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 518.65, ALogP 5.76, HBA 6, HBD 3, PSA 91.26, QED 0.11
Compound (SMILES): Cc1ccc(-n2nc(COC(=O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)cc2-c2ccc(Br)cc2)cc1
InChIKey: GAEQNHZHRYYMGB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 637.49, ALogP 7.21, HBA 8, HBD 1, PSA 103.79, QED 0.18
Compound (SMILES): O=C(N[C@@H](c1nccs1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1
InChIKey: DPYLWNVKQKCNMS-QGZVFWFLSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.41, ALogP 4.62, HBA 5, HBD 1, PSA 67.77, QED 0.53
Compound (SMILES): Cn1cc(-c2nn(CC3CCCN(C(=O)CC#N)C3)c3ncnc(N)c23)cn1
InChIKey: QQGDMRXNKJFHEN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) 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 = 146.8 nM (pChEMBL 6.829999923706055)
Descriptors: MW 379.43, ALogP 0.96, HBA 9, HBD 1, PSA 131.54, QED 0.71
Compound (SMILES): O=C(NCCCN1CCN(c2ncccn2)CC1)c1cccc2ccccc12
InChIKey: GWJMEDVDRZVHFI-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 375.48, ALogP 2.57, HBA 5, HBD 1, PSA 61.36, QED 0.67
Compound (SMILES): Cc1cc(-c2ccc3c(=O)n(-c4ccccc4)[nH]c3n2)c(C)o1
InChIKey: BHJCGOXOUGUHEX-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant LOXL2 (unknown origin) expressed in NS0 cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 305.34, ALogP 3.59, HBA 4, HBD 1, PSA 63.82, QED 0.62
Compound (SMILES): Cn1cc(-c2nn(C3CCN(C#N)CC3)c3ncnc(N)c23)cn1
InChIKey: LLLQQMYNLKYJDG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) 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 = 165.4 nM (pChEMBL 6.78000020980835)
Descriptors: MW 323.36, ALogP 0.93, HBA 9, HBD 1, PSA 114.47, QED 0.7
Compound (SMILES): Oc1noc2cccc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c12
InChIKey: KVAIBQQTUBXORG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate measured for 30 mins by fluorescence method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta3 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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.6, ALogP 4.83, HBA 4, HBD 2, PSA 65.46, QED 0.59
Compound (SMILES): COc1ccc(/C=C/C(=O)N2C[C@@H](NC(=O)c3cccc4no[n+]([O-])c34)C[C@H]2C(=O)NO)cc1OC
InChIKey: MWEPJNWXNQVPGL-YCQIBGRGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) preincubated for 45 mins followed by Mea-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 substrate addition by fluorescence assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 497.46, ALogP 0.4, HBA 9, HBD 3, PSA 170.17, QED 0.18