lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2nc3c(s2)CN(C(=O)N(C)C)CC3)c1
InChIKey: NGYAQWBCOYBRCN-IBGZPJMESA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 593.71, ALogP 4.49, HBA 8, HBD 1, PSA 113.54, QED 0.39
Compound (SMILES): COc1ccc(NC(=S)Nc2ccc3[nH]ccc3c2)cc1
InChIKey: DPVCIXGGJFSQMT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human purified MAO-A expressed in insect cell membranes assessed as reduction in conversion of kynuramine to 4-hydroxyquinoline by spectrophotometric assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 297.38, ALogP 3.99, HBA 2, HBD 3, PSA 49.08, QED 0.64
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCN1CCN(CCN)CC1
InChIKey: LJMYJXCKLGLAOK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 489.69, ALogP 1.92, HBA 8, HBD 3, PSA 92.84, QED 0.29
Compound (SMILES): NC(=O)c1ccc(OC(F)F)nc1
InChIKey: VXPSEWWCOOZXCZ-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT at 30 uM preincubated for 30 mins followed by nicotinamide substrate and SAM addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 188.13, ALogP 0.78, HBA 3, HBD 1, PSA 65.21, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: DSFGVGDSCPUGLO-SAABIXHNSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus-infected High Five cells S9 fraction using CMNPC substrate by fluorescence based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 388.85, ALogP 4.55, HBA 3, HBD 3, PSA 87.66, QED 0.7
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CNC(=O)C[C@H]3CCCN3C(=O)CC[C@@H](C=O)NC(=O)[C@H](Cc3ccc(F)cc3)NC2=O)no1
InChIKey: QXIMJJDEMAWWAM-KGSLCBSSSA-N
Target: Genome polyprotein (SINGLE PROTEIN), rhinovirus B14
UniProt: P03303
Assay: Inhibition of Human rhinovirus serotype 14 3C protease preincubated for 1 hr followed by Cys(PT14M)-Ala-Ile-Phe-Gln'Gly-Pro-Asp-Phe(4-NH2)-OH substrate addition measured after 1 hr by fluorescence lifetime readout assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 584.61, ALogP -0.08, HBA 8, HBD 4, PSA 179.81, QED 0.35
Compound (SMILES): CCC1CN(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIKey: JISJWBQHMGHEQM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 316.86, ALogP 5.26, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): COc1cc(C)c(-c2cccc(COc3ccc(S(=O)(=O)CC(=O)O)cc3)c2)c(C)c1
InChIKey: RNOZYRXFDFHXAN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 440.52, ALogP 4.42, HBA 5, HBD 1, PSA 89.9, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N4)NC(=O)[C@H]([C@@H](C)O)NC(=O)NNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC3=O)C(=O)N[C@@H](CO)C(=O)N2
InChIKey: SPBQWPNWAILVAA-WRYUWNBUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine beta-trypsin incubated for 5 mins using BAPNA as substrate by colorimetric assay
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 2956.37
Compound (SMILES): Cc1ccc(CC(=O)Nc2ccn(Cc3ccccc3)n2)cc1
InChIKey: DKNXRSVMEGIBRJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 305.38, ALogP 3.42, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): Cc1cc(CC(=O)Nc2ccn(Cc3ccc(C#N)cn3)n2)ccc1OC(F)(F)F
InChIKey: GJKURPNQOJQXPQ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 415.38, ALogP 3.59, HBA 6, HBD 1, PSA 92.83, QED 0.66
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(N(C)S(C)(=O)=O)CC2)n1
InChIKey: LDAHIUJMYNFQKU-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 552.61, ALogP 1.85, HBA 11, HBD 0, PSA 118.81, QED 0.43
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)s4)ccc3OCC)nc12
InChIKey: NGFDENLSEDFSFN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 467.55, ALogP 3.45, HBA 8, HBD 3, PSA 122.13, QED 0.27
Compound (SMILES): CCn1cc(-c2cc(C(=O)OC)n(C)n2)c2ccccc21
InChIKey: MUXTUOACDPIOSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human full-length carbonic anhydrase 1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 283.33, ALogP 2.85, HBA 5, HBD 0, PSA 49.05, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(NCNc2n[nH]c(=S)s2)cc1
InChIKey: JXGJPQXXSYTDFT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.42, ALogP 1.33, HBA 7, HBD 4, PSA 112.9, QED 0.49
Compound (SMILES): CC(C)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIKey: ZMYMHFXEBRXRRP-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated with substrate for 10 mins followed by protein addition measured after 5 mins by spectrophotometric method
Measurement: IC50 = 35260 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.36, ALogP 3.26, HBA 1, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): O=S(=O)(NC1CCN(CC(O)COc2ccccc2-c2ccccc2)CC1)c1cccc(Cl)c1
InChIKey: JFHVZERFQKQSFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr by microbeta counting analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 501.05, ALogP 4.19, HBA 5, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C(F)(F)F)cc5)cnc4cn3)cc2)CC1
InChIKey: PFHIDQUYVRCLAG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of GST-tagged MNK2 (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 465.48, ALogP 4.47, HBA 5, HBD 0, PSA 53.74, QED 0.45
Compound (SMILES): CC(C)(C)OC[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc(C#N)cc1Br)c1cnc(C2CC2)nc1
InChIKey: ZLUJBYKJVVNQHH-PKOBYXMFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 541.37, ALogP 4.97, HBA 6, HBD 1, PSA 97.13, QED 0.51
Compound (SMILES): Cc1cc2c(nc1N1CCC(Oc3ccccc3)CC1)CN(S(C)(=O)=O)C2
InChIKey: IHLVHUWOUBYZMV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine receptor M4 expressed in CHO-K1 cells coexpressing Galphaqi5 assessed as increase in acetylcholine-induced IP accumulation incubated for 16 to 20 hrs measured for 3.5 to 4 mins by FLIPR assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 387.51, ALogP 2.71, HBA 5, HBD 0, PSA 62.74, QED 0.81
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4cncnc4C(C)C)cc(Cl)cc32)cc(C)c1F
InChIKey: SZNYIZKTQHYZRL-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S2 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 493.03, ALogP 5.48, HBA 6, HBD 1, PSA 58.87, QED 0.4
Compound (SMILES): COc1ccc(-c2ccc(Sc3ccccc3CC(=O)NS(=O)(=O)C(F)(F)F)cc2)cc1
InChIKey: BAPDZEQBELSRGK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 481.52, ALogP 5.02, HBA 5, HBD 1, PSA 72.47, QED 0.51
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCC2)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ZWTUZOQCWSYYNO-AGEXMYHWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation measured after 3 mins
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 888, ALogP -0.31, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1
InChIKey: XHOJEECXVUMYMF-IQGLISFBSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 550.06, ALogP 3.89, HBA 7, HBD 3, PSA 116.68, QED 0.39
Compound (SMILES): COc1cc(CN2CCN(c3cccc(Cl)c3)CC2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: YDBWRJUWWJTIGE-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in influenza A virus (A/Puerto Rico/8/1934(H1N1)) pre-incubated for 30 mins before NA-Star substrate addition for 30 mins by luminescence based assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 531.03, ALogP 4.77, HBA 6, HBD 1, PSA 58.28, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CCCCC1
InChIKey: NZVRFPZGBITYCQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate measured after 60 mins by time-resolved fluorescence quenching assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 497.06, ALogP 5.83, HBA 4, HBD 1, PSA 62.54, QED 0.35
Compound (SMILES): COc1cc2c(NC3CCC34CCN(C)C4)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: MJGRJTGEKSYWOA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 504.68, ALogP 5.57, HBA 7, HBD 1, PSA 63, QED 0.38
Compound (SMILES): O=C(NO)c1ccc(C(=O)Nc2n[nH]c3cc(-c4cccc(Cl)c4)ccc23)cc1
InChIKey: LJQPIFPRFWTKQD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by Ac-Leu-GlyLys(Ac)-AMC substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 406.83, ALogP 4.25, HBA 4, HBD 4, PSA 107.11, QED 0.3
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cn(-c3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)nn2)[C@H]1O
InChIKey: RJWNSTFHZRPHGU-MTEHYEEQSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to recombinant human galectin-3 expressed in Escherichia coli BL21 after 3 hrs
Measurement: EC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 511.51, ALogP -0.66, HBA 13, HBD 4, PSA 191.29, QED 0.28
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc2c(c1)N(C1CC1)C(C)C(=O)N2C
InChIKey: MOQPLCMFEQIORO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 349.43, ALogP 3.58, HBA 3, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccc(O)c(O)c2)cc1
InChIKey: NXGXSRJQERFLRS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 390.48, ALogP 4.3, HBA 4, HBD 3, PSA 72.8, QED 0.5
Compound (SMILES): CCN(CC)C(=O)C1Cc2cc(OC)c(OC3CCCC3)cc2CN1C(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: ZKMFEMYVPZJLNY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 12720 nM (pChEMBL 4.900000095367432)
Descriptors: MW 534.58, ALogP 5.35, HBA 5, HBD 0, PSA 68.31, QED 0.46
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)[C@H](CC(C)C)C(=O)N2C
InChIKey: ZQUZSYJDRGJSED-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin-JQ1 competition assay
Measurement: IC50 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 523.68, ALogP 3.66, HBA 8, HBD 2, PSA 102.93, QED 0.54
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@@H](N2CCC[C@H]2C(=O)O)CC1
InChIKey: DORRCVAXQFZOLU-BKSPAHHJSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 497.6, ALogP 5.51, HBA 7, HBD 2, PSA 106.5, QED 0.36
Compound (SMILES): O=C1CC[C@@H](C(=O)N(c2cc(F)cc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3ccccc32)N1c1ccccn1
InChIKey: HNTIRMVNZMSFIM-NGQVCNFZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.56, ALogP 4.64, HBA 4, HBD 1, PSA 82.61, QED 0.44
Compound (SMILES): Nc1ccc2c(c1)C(O)CN(CCCCCc1ccccc1)CC2
InChIKey: AEXOKGUVCWUCBY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 324.47, ALogP 3.57, HBA 3, HBD 2, PSA 49.49, QED 0.63
Compound (SMILES): CCCCOc1ccc(C2=N[C@@H](CO)[C@H](C)S2)cc1
InChIKey: VJHCELMTVAQBMD-FZMZJTMJSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-CT from human 5-HT1B receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 279.41, ALogP 3.11, HBA 4, HBD 1, PSA 41.82, QED 0.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC(N3CCCC3)CC2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NZXWULXOMIVESQ-FMYJZZDNSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as increase in calcium flux after 60 to 120 mins by fluo-4 dye based FLIPR assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 959.21, ALogP -0.59, HBA 13, HBD 8, PSA 295.77, QED 0.12
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cc(Br)ccc2I)CC1)c1ccccc1
InChIKey: OAFAPGQSAMJBRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 565.27, ALogP 3.88, HBA 4, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): Fc1cccc(-n2cnc3c(NCc4cccnc4)nc(N4CCOCC4)nc32)c1
InChIKey: NZIBSYGQUBOMCS-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 405.44, ALogP 2.8, HBA 8, HBD 1, PSA 80.99, QED 0.55
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)cc1
InChIKey: RMQYDNGHCJEWSD-XMMPIXPASA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdB addition by luminescence based assay1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 511.97, ALogP 4.59, HBA 5, HBD 2, PSA 104.29, QED 0.39
Compound (SMILES): Cn1c(=O)n(CCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIKey: KTZXOBJQPKFGGC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 527.51, ALogP 2.46, HBA 11, HBD 1, PSA 115.65, QED 0.37
Compound (SMILES): Cl.FCCOc1ccc(CCC2CCN(CCc3ccccc3Cl)CC2)cc1
InChIKey: QJGKZUYMJASPAX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]serotonin uptake at SERT in rat striatal synaptosomes preincubated for 5 mins followed by radioligand addition measured after 10 mins by scintillation spectrometry
Measurement: Ki = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 389.94, ALogP 5.58, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): O=C(c1ccc(OC(F)(F)F)cc1)N1c2ccccc2[C@H](N(C(=O)CCc2nn[nH]n2)C2CC2)[C@@H]2CCC[C@@H]21
InChIKey: XDZWXUOQVPLTPZ-KJWPAHLWSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 540.55, ALogP 4.59, HBA 6, HBD 1, PSA 104.31, QED 0.47
Compound (SMILES): CC1(C)CC(=O)N(C[C@@H](NC(=O)Nc2nc(Cl)c(CCC3CCCCC3)n(CC(=O)Nc3cc(F)ccc3C(=O)NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2=O)C(C)(C)C)C(=O)C1
InChIKey: OJQKECHHXDPFRA-WJOKGBTCSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype-1a full length NS3 protease preincubated for 10 mins followed by Ac-DED(Edans)EEAbuj-[COO]ASK(Dabcyl)-NH2 addition in presence of co-factor 2K-NS4A by fluorescence assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 924.41, ALogP 7.04, HBA 10, HBD 4, PSA 205.74, QED 0.1
Compound (SMILES): CC(C)[C@@H]1N=C(c2cccc(Cl)c2)c2cc(Cl)ccc2NC1=S
InChIKey: BSUJPZQIHJJHCC-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 363.31, ALogP 5.61, HBA 2, HBD 1, PSA 24.39, QED 0.7
Compound (SMILES): CSc1ccc(-c2nc(C(=O)NC(=N)N)c(N)nc2N2CCCCCC2)cc1
InChIKey: AVLMBSIOZMRMRW-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured over 15 mins by fluorescence assay
Measurement: Ki = 16441 nM (pChEMBL 4.78000020980835)
Descriptors: MW 399.52, ALogP 2.45, HBA 7, HBD 4, PSA 134.01, QED 0.35
Compound (SMILES): CCN1CCN(S(=O)(=O)c2cnc3ccc(-c4cncc(F)c4)nn23)CC1
InChIKey: XGBWQZGDPRJVAH-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.44, ALogP 1.26, HBA 7, HBD 0, PSA 83.7, QED 0.67
Compound (SMILES): CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3nc(-c4ncccn4)cs3)CC2)C1
InChIKey: YDLFKTCJWVZYQW-XIFFEERXSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using peptide substrate measured after 45 mins by IMAP assay
Measurement: IC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 654.8, ALogP 5.34, HBA 9, HBD 2, PSA 120, QED 0.23
Compound (SMILES): Cc1sc(-c2ccc(Cl)cc2)nc1-c1ccc(-c2ccccc2F)cc1
InChIKey: POFIZXNOWXSAPP-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of nuclease activity of APE1 in human glioblastoma cells assessed as reduction in AP site DNA cleavage
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 379.89, ALogP 7.25, HBA 2, HBD 0, PSA 12.89, QED 0.37
Compound (SMILES): C#CCNCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: WELYXMQWLDVBEU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE pre-incubated for 6 mins before ATCI substrate addition and measured after 12 mins by DTNB reagent dependent UV-Vis spectrophotometry based Ellman's method
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 296.33, ALogP 0.5, HBA 5, HBD 2, PSA 76.02, QED 0.64
Compound (SMILES): CCN1CCc2ccc(-n3cc(C(=O)N4CCCCCC4)c4cc(OC)c(OC)cc4c3=O)cc21
InChIKey: QSTQZUZCQAPQNJ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: D4ADR1
Assay: Antagonist activity at rat LPA5 receptor expressed in CHO cells assessed as inhibition of LPA-induced cAMP accumulation after 30 mins by Lance Ultra assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 475.59, ALogP 4.41, HBA 6, HBD 0, PSA 64.01, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(CCn3c(-c4ccc(-c5ccc(O)c(OC)c5)cc4)nc4cc(C(=O)OCC)ccc43)CC2)c(N)c1
InChIKey: YLBNETBWNMHIAL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using AMC-p53 (379 to 382 residues) as substrate incubated for 45 mins followed by NAD+ addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 35070 nM (pChEMBL 4.460000038146973)
Descriptors: MW 663.78, ALogP 5.84, HBA 11, HBD 2, PSA 132.38, QED 0.13
Compound (SMILES): Cn1c(=O)n(CCN2CCN(c3ccc(C#N)cc3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIKey: RWGBSTYGWOSDSQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human A1 receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 484.52, ALogP 1.31, HBA 12, HBD 1, PSA 139.44, QED 0.39
Compound (SMILES): CCCC(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N(C)Cc1nccs1)C(C)C)C(C)C
InChIKey: XNASEKUWNLNRSN-LMUGUXCZSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77759
Assay: Inhibition of African green monkey SOAT2 expressed in CHO cells assessed as reduction in neutral lipid synthesis incubated for 6 hrs using [1-14C]oleic acid by thin-layer chromatography
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 796.09, ALogP 4.46, HBA 8, HBD 1, PSA 143.54, QED 0.22
Compound (SMILES): O=C(O)CCc1ccc(OCc2c(Br)ccn2-c2ccc(Cl)cc2)c(F)c1F
InChIKey: KQJPJXGUOSDTCQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 470.7, ALogP 5.77, HBA 3, HBD 1, PSA 51.46, QED 0.48
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2[C@H]2CCCC2(C)C)c1
InChIKey: NMINURRSCCQGKI-BHBYDHKZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells incubated for 2 hrs measured over 20 secs in presence of human serum albumin by aequorin based luminescence assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 516.65, ALogP 8.34, HBA 3, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): CC(C)n1cc(Nc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1
InChIKey: MLEHATRHJWXEBQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged and biotinylated BTK activated form (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 525.59, ALogP 5.06, HBA 9, HBD 3, PSA 123.88, QED 0.27
Compound (SMILES): O=C(OCC1CCCC(c2ccccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: MDCFFHONKSCJGV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in amyloid beta (1 to 42) production
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): COc1cc(NC(=O)NC(=O)c2cc(C(F)(F)F)c3c(C)n[nH]c3n2)cc(Cl)n1
InChIKey: LLBZFEVWUSLMFI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in Chem1 cell membranes co-expressing Galpha15 pretreated for 30 mins followed by [32P]S1P addition measured after 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.76, ALogP 3.3, HBA 6, HBD 3, PSA 121.89, QED 0.55
Compound (SMILES): COc1ccc(Cl)cc1C[C@H]1CN/C(=N\Oc2cc(F)cc(F)c2)CN(CC(=O)Nc2ccc(O)c(C(=O)O)c2)C1=O
InChIKey: RJMAWQHQYSIWPE-INIZCTEOSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of thermolysin activated recombinant human C-terminal 10-His tagged KLK7 preincubated for 10 mins followed by MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 peptide substrate addition measured after 30 mins by fluorescence analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 602.98, ALogP 3.65, HBA 7, HBD 4, PSA 149.79, QED 0.21
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)c1ccc(F)cc1
InChIKey: HNRHJCSLTLSZPQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 53130 nM (pChEMBL 4.28000020980835)
Descriptors: MW 271.25, ALogP 2.62, HBA 4, HBD 0, PSA 52.21, QED 0.69
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc([N+](=O)[O-])cc1)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2
InChIKey: XUOCWVHCSSTTNV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 441.45, ALogP 2.87, HBA 8, HBD 1, PSA 126.05, QED 0.33
Compound (SMILES): c1ccc(COc2cccc3onc(Nc4cccnc4)c23)cc1
InChIKey: HGXVRIBRQSFMKB-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 317.35, ALogP 4.55, HBA 5, HBD 1, PSA 60.18, QED 0.59
Compound (SMILES): C/C(=N\NC(=O)CN[C@@H]1C[C@H]1c1ccc(F)c(F)c1)c1cccc(N)c1O
InChIKey: CQBBAFZOZFTVOC-VAQSWVFQSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 349.06 nM (pChEMBL 6.460000038146973)
Descriptors: MW 374.39, ALogP 2.24, HBA 5, HBD 4, PSA 99.74, QED 0.27
Compound (SMILES): O=c1oc2ccccc2n1CC(O)c1cccc(Cl)c1
InChIKey: WRJUXZGAGQGZSP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 80580 nM (pChEMBL 4.090000152587891)
Descriptors: MW 289.72, ALogP 2.98, HBA 4, HBD 1, PSA 55.37, QED 0.81
Compound (SMILES): CCC(c1ccc(Cl)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: VQNHHZBHKDMASW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 1593 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.9, ALogP 4.77, HBA 3, HBD 1, PSA 41.03, QED 0.72
Compound (SMILES): C[C@H](Oc1ccccc1OCc1ccccc1)C(=O)Nc1ccc2oc(-c3ccc(C#N)cc3)nc2c1
InChIKey: KTFSVWFQXMZSPH-FQEVSTJZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 489.53, ALogP 6.35, HBA 6, HBD 1, PSA 97.38, QED 0.27
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)[C@H]1c2cc(CO)ccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCC[C@H]21
InChIKey: CJFLVYZNVDWEOS-LIXHSBQKSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 546.54, ALogP 4.8, HBA 5, HBD 2, PSA 107.38, QED 0.49
Compound (SMILES): Cc1ccc(-c2cnc3cnc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)cn23)cc1
InChIKey: AJSPQFHUVJMVLQ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of GST-tagged MNK2 (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 411.51, ALogP 3.76, HBA 5, HBD 0, PSA 53.74, QED 0.52
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ccnc(Nc2ccc3[nH]ncc3c2)n1
InChIKey: BUHZXPVNPJWZBB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 476.58, ALogP 6.62, HBA 5, HBD 3, PSA 95.59, QED 0.26
Compound (SMILES): O=C(Nc1ccccc1-c1nnn(-c2ccccc2)n1)c1cccnc1
InChIKey: REFPEAYDUCVGSD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 342.36, ALogP 2.98, HBA 6, HBD 1, PSA 85.59, QED 0.62
Compound (SMILES): FC(F)(F)Oc1ccc(COc2cccc3onc(Nc4cccnc4)c23)cc1
InChIKey: MRKOLAWLXQTOPA-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.34, ALogP 5.44, HBA 6, HBD 1, PSA 69.41, QED 0.46
Compound (SMILES): Nc1ncnc2c1c(-c1cccnc1)nn2C1CCc2ccccc2C1
InChIKey: PMEMCUMUXPIZRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant FLAG-tagged full length ATR expressed in mammalian cell line co-expressing human recombinant cMyc-tagged full length ATRIP
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.41, ALogP 3.2, HBA 6, HBD 1, PSA 82.51, QED 0.6
Compound (SMILES): O=C1C(Cc2ccccc2)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)C(Cc2ccccc2)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: BLAOWEJIYCDMGB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 = 57.35 nM (pChEMBL 7.239999771118164)
Descriptors: MW 664.67, ALogP 3.47, HBA 10, HBD 0, PSA 195.18, QED 0.18
Compound (SMILES): O=C(Nc1ccc2ncsc2c1)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: SVMMLNGTIAAVHH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B by ELISA
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 390.41, ALogP 4.94, HBA 5, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): COc1ccc(C(C(=O)Nc2ccc(C(C)(C)C)cc2)N(C)C(=O)c2ccc(=O)[nH]c2)c(C)c1
InChIKey: NYIQJIWVIYZQIC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 461.56, ALogP 4.44, HBA 4, HBD 2, PSA 91.5, QED 0.57
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)C1
InChIKey: CEWPNYVVNKGXKD-ZDUSSCGKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated wild-type EGFR phosphorylation in human A549 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 395.47, ALogP 1.77, HBA 9, HBD 2, PSA 105.79, QED 0.61
Compound (SMILES): O=C1/C(=C/c2ccccc2)Cc2cc(OCCCN3CCCCC3)ccc21
InChIKey: DJWHMPGCDZUWLS-LTGZKZEYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human H3R expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 361.49, ALogP 4.76, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cn1c(C)cc2ccccc21
InChIKey: CBUSMXLYARPCKI-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 416.48, ALogP 3.93, HBA 6, HBD 1, PSA 78.15, QED 0.48
Compound (SMILES): O=C1CCc2ccc(OCCN3CCCC3)cc21
InChIKey: NKBZBBXWZSJXKO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human H3R expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 6118 nM (pChEMBL 5.210000038146973)
Descriptors: MW 245.32, ALogP 2.29, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3coc(C(F)F)n3)ccc2F)C=C(CF)OC(N)=N1
InChIKey: SCMVSVKVGVGMJP-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 (43 to 545 residues) expressed in Escherichia coli BL21(DE3) using APP Swedish Lys-Met/Asn-Leu mutant as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 94.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 398.32, ALogP 3.42, HBA 6, HBD 2, PSA 102.74, QED 0.75
Compound (SMILES): Cc1ccc(Cn2c(N3CCNCC3)nc3cc(C)c(C)cc32)cc1
InChIKey: FAAVRPGXCBORPN-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by nucleotide exchange assay
Measurement: EC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 334.47, ALogP 3.42, HBA 4, HBD 1, PSA 33.09, QED 0.8
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2)CC1)c1ccccc1Cl
InChIKey: RYDBHKHKSCYBFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 2058 nM (pChEMBL 5.690000057220459)
Descriptors: MW 394.92, ALogP 3.16, HBA 4, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3o2)cc1OC
InChIKey: XUYCKWMMFQCVBU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in Prostaglandin production by enzyme immunoassay
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 419.39, ALogP 4.67, HBA 7, HBD 1, PSA 116.73, QED 0.36
Compound (SMILES): O=C(c1ccc(Br)o1)n1nnc2ccccc21
InChIKey: IKNULUNMDGUJRH-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 292.09, ALogP 2.48, HBA 5, HBD 0, PSA 60.92, QED 0.69
Compound (SMILES): COC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H](C)C(=O)N3C)c(OC2CCCC2)c1
InChIKey: QAXOLKUTJAQVHO-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin-JQ1 competition assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 479.58, ALogP 4.44, HBA 8, HBD 1, PSA 96.89, QED 0.61
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc3cc(OC)ccc3c2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIKey: NPDJDVOYYRDYDC-IBDGMSGISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1b Con1 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 726.89, ALogP 3.9, HBA 9, HBD 3, PSA 169.44, QED 0.29
Compound (SMILES): S=C([S-])N1CCN(C(=S)[S-])CCN(C(=S)[S-])CC1.[Na+].[Na+].[Na+]
InChIKey: CIAPVWCRNQKEAC-UHFFFAOYSA-K
Target: Beta-lactamase NDM-1 (SINGLE PROTEIN), Escherichia coli
UniProt: E5KIY2
Assay: Inhibition of NDM1 in Escherichia coli BL21 (DE3) using MEPM substrate incubated for 15 mins by UV spectroscopy
Measurement: IC50 = 5624 nM (pChEMBL 5.25)
Descriptors: MW 357.64, ALogP 1.55, HBA 3, HBD 3, PSA 9.72, QED 0.45
Compound (SMILES): COc1ccc(C(C)C(=O)c2ccc(N3CCCC3)cc2OC)cc1OC
InChIKey: OIDMAIVMDMYADI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 369.46, ALogP 4.3, HBA 5, HBD 0, PSA 48, QED 0.68
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc(F)cc2Cl)N=C(c2nccs2)N1
InChIKey: WOBAEAPMUJZXDR-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 > 16400 nM (pChEMBL 4.784999847412109)
Descriptors: MW 350.81, ALogP 2.79, HBA 5, HBD 2, PSA 80.37, QED 0.89
Compound (SMILES): C[C@@H](C(=O)N1CCC(Oc2ccc(-c3cn(C)cn3)cc2C(N)=O)CC1)c1ccc(OC(F)(F)F)cc1
InChIKey: ODHHGNXLHJYSLD-MRXNPFEDSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA in human U2OS cells assessed as inhibition of beta-NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by beta-NGF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 516.52, ALogP 4.26, HBA 6, HBD 1, PSA 99.68, QED 0.51
Compound (SMILES): N[C@@H]1CCCN(c2cc(=O)n3nccc3n2Cc2ccc([N+](=O)[O-])cc2)C1
InChIKey: ROJYVPUBSFDBFN-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using A-P-7-amido-4-trifluoromethylcoumarin as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 368.4, ALogP 1.38, HBA 8, HBD 1, PSA 111.7, QED 0.55
Compound (SMILES): O=c1[nH]c2cc(F)ccc2n1C1CCN(Cc2ccccc2Cl)CC1
InChIKey: XARYHPBIYNOYSB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 359.83, ALogP 3.96, HBA 3, HBD 1, PSA 41.03, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: FCDISMAMXYJJIB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 451.45, ALogP 5.41, HBA 4, HBD 1, PSA 56.15, QED 0.41
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIKey: WIJZXSAJMHAVGX-XADRRFQNSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 582.97, ALogP 4.32, HBA 6, HBD 1, PSA 119.29, QED 0.44
Compound (SMILES): CNC(=O)CCNc1cc(-c2ccc(C)o2)nc2cc(OCCCN3CCCC3)c(OC)cc12
InChIKey: BAJGTIKDJKXLMX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 466.58, ALogP 4.22, HBA 7, HBD 2, PSA 88.86, QED 0.41
Compound (SMILES): CCc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(OC)c(OCCCN4CCOCC4)cc3n2)o1
InChIKey: AXEYMLVZZMEKPO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 508.66, ALogP 4.67, HBA 8, HBD 1, PSA 72.23, QED 0.4