lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccccc2/C1=N\OCC(=O)N1CCNCC1
InChIKey: ONQBYLNYTIHEBE-WCFRLSLOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3/D835Y mutant expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 421.43, ALogP 1.77, HBA 6, HBD 3, PSA 95.06, QED 0.52
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H]1Cc2cn(nn2)CC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O)C(C)C
InChIKey: XVKHYHOEYGXTCP-SLJYAKFTSA-N
Target: Ribosomal RNA small subunit methyltransferase A (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9I5U5
Assay: Binding affinity towards Pseudomonas aeruginosa RsmA measured by fluorescence polarization assay
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 894.99, ALogP -2.59, HBA 13, HBD 11, PSA 350.82, QED 0.07
Compound (SMILES): Cl.O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccccc2/C1=N\OCS(=O)(=O)N1CCNCC1
InChIKey: JKYMJBZDMYOADP-YLZPNBJSSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3/D835Y mutant expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 2.71 nM (pChEMBL 8.569999694824219)
Descriptors: MW 457.49, ALogP 1.53, HBA 7, HBD 3, PSA 112.13, QED 0.47
Compound (SMILES): [2H]C([2H])(Nc1ncc(-c2cccnc2C)c(=O)n1C)c1c(F)ccc2c1CCO2
InChIKey: LLVPYYDXFXKDQC-KBMKNGFXSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of His-tagged EED (unknown origin) incubated for 30 mins in presence of biotinylated H3K27me3 peptide (19 to 33 aa) by alpha screening competitive binding assay method
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 366.4, ALogP 2.84, HBA 6, HBD 1, PSA 69.04, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)CC2c2ccco2)cc1
InChIKey: VBAYIVFKLCLXLI-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Bax BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.49, ALogP 3.95, HBA 5, HBD 1, PSA 91.98, QED 0.67
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4c(c5ccccc5n4C)CCN(C2)[C@@H]13
InChIKey: LXGQJDWIMJPUFD-AHMDFLBRSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of rat VMAT2 transfected in HEK cells using FFN206 as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by fluorescence plate reader assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 294.44, ALogP 3.94, HBA 2, HBD 0, PSA 8.17, QED 0.77
Compound (SMILES): COc1ccc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2n1
InChIKey: VGAOCRUUELSAOE-BQFCYCMXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks electrophysiology assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 506.52, ALogP 1.67, HBA 10, HBD 2, PSA 136.91, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=S)SCC(=O)Nc2ccc(C(=O)/C=C/c3ccccc3F)cc2)CC1
InChIKey: JLVKZAFEAVEIAS-JLHYYAGUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) by fluorescence plate reader analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 543.69, ALogP 5.23, HBA 6, HBD 1, PSA 78.95, QED 0.3
Compound (SMILES): COc1ccc(CN(C)CCCNC(=O)c2ccco2)cc1OC
InChIKey: NRCLKUNSDLBUKP-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 332.4, ALogP 2.55, HBA 5, HBD 1, PSA 63.94, QED 0.72
Compound (SMILES): C[N+]1(C)CC[C@H](Oc2ccc(/C=C/c3ccccc3)cc2)C1.[I-]
InChIKey: VUPBXVOBUWSAOS-ZKFIQTTMSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP1 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 294.42, ALogP 4.08, HBA 1, HBD 0, PSA 9.23, QED 0.61
Compound (SMILES): Nc1nc(NCc2ccccc2)nc2cn(-c3ccccc3)nc12
InChIKey: CAXPGPCHHLIKHY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells incubated for 120 mins and measured by by scintillation counting assay
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 316.37, ALogP 3.01, HBA 6, HBD 2, PSA 81.65, QED 0.6
Compound (SMILES): Cl.Nc1c(F)cc(C(CO)NCc2ccc(F)cc2)cc1Br
InChIKey: YNBRVHBQTKLBIF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta1 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.2, ALogP 3.13, HBA 3, HBD 3, PSA 58.28, QED 0.72
Compound (SMILES): OCC1Cc2c(-c3ccc(Cl)cn3)cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c21
InChIKey: NLZYHNMMELNHKU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 10490 nM (pChEMBL 4.980000019073486)
Descriptors: MW 492.8, ALogP 6.84, HBA 3, HBD 2, PSA 53.35, QED 0.33
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(N[C@@H]4CCCc5cc(C#N)ccc54)cc23)ccn1
InChIKey: DPNPYGJVEWBPON-JOCHJYFZSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 379.47, ALogP 5.29, HBA 4, HBD 2, PSA 77.39, QED 0.51
Compound (SMILES): CCS(=O)(=O)n1cc2c3ccc(cc31)OCCCCCCCOc1cc(ccc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIKey: JKRRIFNNZKHJGL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 626.18, ALogP 6.25, HBA 10, HBD 1, PSA 107.81, QED 0.28
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)cn2c1nc1ccccc12
InChIKey: WGSYUOJQRJTJOT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]DPCPX addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 85.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 368.4, ALogP 2.94, HBA 6, HBD 2, PSA 98.2, QED 0.51
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-QOTRURMSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): Nc1nc(N2CCN(CCN3CCCC3)CC2)nc2sc(-c3ccco3)nc12
InChIKey: JLLUUCPOQJOUJM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inverse agonist activity at human adenosine A2A receptor transfected in CHO cell membranes and measured by AlphaScreencAMP assay
Measurement: IC50 = 7.42 nM (pChEMBL 8.130000114440918)
Descriptors: MW 399.52, ALogP 2.15, HBA 9, HBD 1, PSA 87.55, QED 0.7
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(OC)ncn1
InChIKey: WCADOIWPLIAFRR-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Determination of the IC50 for KLK1: KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Sturzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human KLK1 (Callbiochem) was incubated at 25° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 474.52, ALogP 2.02, HBA 9, HBD 1, PSA 113.16, QED 0.37
Compound (SMILES): Cn1cc(CN2CCC(/C=C/C(=O)NO)CC2)c2ccccc21
InChIKey: SPYVWCZEYVBQGX-VOTSOKGWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using ZMAL (Z-(Ac)Lys-AMC as substrate incubated for 20 mins and measured by homogenous fluorescence assay
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 313.4, ALogP 2.45, HBA 4, HBD 2, PSA 57.5, QED 0.52
Compound (SMILES): O=C(Nc1ccc2nc(-c3ccccc3)cn2c1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: OLNLDXSACNANEG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma in human RT112/84-FABP4 cells assessed as reduction in PPARgamma transactivation measured by Nanoluciferase reporter gene assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 392.8, ALogP 4.82, HBA 5, HBD 1, PSA 89.54, QED 0.4
Compound (SMILES): CC(C)OC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FHDNSXVKEIRLBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 341.41, ALogP 2.1, HBA 7, HBD 2, PSA 111.38, QED 0.81
Compound (SMILES): C=CC(=O)N1CC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(CC(C)C)cc2C)C1
InChIKey: FTHCVNGUYVVBMS-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: TBD: TBD
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 504.62, ALogP 4.4, HBA 6, HBD 2, PSA 107.53, QED 0.48
Compound (SMILES): CCS(=O)(=O)n1cc2c3cc(ccc31)OCCCCCOc1cc(ccc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIKey: SNXZOVIKXAUXCZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 598.12, ALogP 5.47, HBA 10, HBD 1, PSA 107.81, QED 0.33
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1ccccc1NC(=O)c1ccc(F)cc1
InChIKey: LBBOIUKGAUMAIL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 114.9 nM (pChEMBL 6.940000057220459)
Descriptors: MW 433.53, ALogP 4.85, HBA 3, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): Cc1ccccc1-c1nc2cc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)ccc2o1
InChIKey: IDWYUAHXLFZWBU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma in human RT112/84-FABP4 cells assessed as reduction in PPARgamma transactivation measured by Nanoluciferase reporter gene assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 407.81, ALogP 5.62, HBA 5, HBD 1, PSA 98.27, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)ccc32)cc1N1CCNCC1
InChIKey: NPMGNZUXURGVSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO cell membranes incubated for 120 mins by scintillation counter method
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 419.93, ALogP 3.26, HBA 6, HBD 1, PSA 63.57, QED 0.7
Compound (SMILES): c1ccc2c(-c3cnc4nsnc4c3)c[nH]c2c1
InChIKey: JAZZWZUMFMDJBS-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in mouse P815B cells using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 252.3, ALogP 3.23, HBA 4, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)cc2Cl)[C@H]1NC(C)=O
InChIKey: OLDPGLYNKPLMSH-WMTXJRDZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Influenza A virus A/California/04/2009 (H1N1) Neuraminidase H274Y mutant using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 491.05, ALogP 5.02, HBA 5, HBD 3, PSA 87.66, QED 0.43
Compound (SMILES): COc1cc(CCNCc2ccccc2F)c(OC)cc1C#N
InChIKey: QAYYSFNKTHOOBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor transfected in HEK293T cells assessed as mini Galphaq recruitment measured for 2 hrs by luminescent assay
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 314.36, ALogP 3.05, HBA 4, HBD 1, PSA 54.28, QED 0.8
Compound (SMILES): CCC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: KLRZBLZJXDMWHV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of His-tagged full-length recombinant wild-type human BTK (Ala2 to Ser659 residues) expressed in baculovirus infected insect cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 444.5, ALogP 3.14, HBA 8, HBD 1, PSA 108.27, QED 0.51
Compound (SMILES): COc1cc(/C=N\NC(=O)Nc2ccc(S(C)(=O)=O)cc2)ccc1O
InChIKey: GVAHFKRLGMYLRC-YVLHZVERSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenyl acetate as substrate preincubated for 5 mins followed by substrate addition by fluorescence based colorimetry assay
Measurement: IC50 = 8460 nM (pChEMBL 5.070000171661377)
Descriptors: MW 363.4, ALogP 1.96, HBA 6, HBD 3, PSA 117.09, QED 0.55
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CC[C@](C)(O)CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: WGFFIKTUXPKKAT-OLTRKWAKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 502.62, ALogP 3.46, HBA 7, HBD 3, PSA 125.85, QED 0.49
Compound (SMILES): Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(O)C(F)(F)F)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: HNKXKBIQGMOJMX-SCBLGKRXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal His6-tagged recombinant human BRD4 (44 to 168 residues) expressed in Escherichia coli BL21 (DE3) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 567.59, ALogP 6.22, HBA 7, HBD 1, PSA 77.99, QED 0.26
Compound (SMILES): COc1cccc2c1OCC(C)(C)C2=O
InChIKey: UQLDYVANFSYORZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE using S-butyrylthiocholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 206.24, ALogP 2.3, HBA 3, HBD 0, PSA 35.53, QED 0.71
Compound (SMILES): CN(CCCNC(=O)c1ccc2ccccc2n1)Cc1ccccc1
InChIKey: BCZGBRPOQMWWRA-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 333.44, ALogP 3.49, HBA 3, HBD 1, PSA 45.23, QED 0.67
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1cc(F)c(Cn2c(C(C)(C)C)nc3ccccc32)c(F)c1
InChIKey: LQKIBYRAMKDYMO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT2R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 597.73, ALogP 7.49, HBA 6, HBD 1, PSA 90.29, QED 0.19
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C[C@H](Cc1ccccc1)C2)c1ccccc1
InChIKey: NISPCYIDMOQVLW-UVUJQTEASA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in rat liver membrane measured after 120 mins by microbeta counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 321.46, ALogP 4.21, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(=O)[nH]c(C)c3cccc(F)c23)c1C)C1CCOCC1
InChIKey: CRTHUCSCSGYHAX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) assessed as reduction in H3K27me3 level
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 626.77, ALogP 5.72, HBA 6, HBD 2, PSA 86.9, QED 0.25
Compound (SMILES): CN(C)C(=O)CN1CCC(n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(C)ccc4n3)cn2)CC1
InChIKey: KRYHJTOBGCFKNN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in IL1-stimulated human KARPAS-299 cells assessed as fluorescence intensity
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 479.59, ALogP 1.96, HBA 10, HBD 2, PSA 113.21, QED 0.53
Compound (SMILES): OCc1cn(-c2ccc(Cl)cc2Cl)nn1
InChIKey: AJCAHVICDDRILC-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 244.08, ALogP 2.07, HBA 4, HBD 1, PSA 50.94, QED 0.88
Compound (SMILES): CCN(C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21)S(=O)(=O)c1cccc2cccnc12
InChIKey: GYXSDLUXZZGBMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 515.66, ALogP 2.26, HBA 8, HBD 1, PSA 144.57, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCC(=O)N[C@@H](CCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)C(=O)NCC(C)=O
InChIKey: TURTYWRBJHWUDZ-WDMGAOPMSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Displacement of ARC-1063 fluorescent probe from recombinant human PKAC-alpha assessed as dissociation equilibrium constant preincubated for 1 hr followed by photoluminescent probe addition by time-gated luminescence intensity based assay
Measurement: Kd = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 1237.53
Compound (SMILES): CCOC(=O)[C@]12C[C@@H]1[C@@H](n1ccc3c(NC)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: PNWKLDPCWUUNTL-WNQRMCIFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Binding affinity to mouse adenosine A3 receptor assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 472.95, ALogP 2.43, HBA 9, HBD 3, PSA 109.5, QED 0.39
Compound (SMILES): Cc1cc(-c2[nH]c3cc(C)c(C4CCNCC4)cc3c2C(C)C)ccn1
InChIKey: JYTJDXWOLBKZIK-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at R848 stimulated human TRL8 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by R848 stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 347.51, ALogP 5.44, HBA 2, HBD 2, PSA 40.71, QED 0.66
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2ccccc12
InChIKey: IDBRSRMTGUWZFL-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 expressed in human U87 cells assessed as inhibition of CXCL8 AF647-induced calcium response incubated for 10 mins followed by addition of CXCL8 AF647 measured by FLIPR Tetra system method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.42, ALogP 3.99, HBA 5, HBD 2, PSA 58.04, QED 0.51
Compound (SMILES): O=C(CNCc1ccc(C(F)(F)F)cc1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: HFPTWFNDAAZWKO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 30850 nM (pChEMBL 4.510000228881836)
Descriptors: MW 628.53, ALogP 7.19, HBA 8, HBD 3, PSA 114.2, QED 0.14
Compound (SMILES): NC(=O)NCCCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: FQNXFBTXLFBRQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human full length 5-HT1AR expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 338.88, ALogP 2.69, HBA 3, HBD 2, PSA 61.6, QED 0.72
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(C)c2F)n1
InChIKey: IYEOWQDPJKUTTR-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 355.37, ALogP 2.53, HBA 5, HBD 2, PSA 92.67, QED 0.75
Compound (SMILES): COC1=CC2Sc3ccc(Cl)cc3NC2C=C1
InChIKey: QDMLKCXXMHXJSE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 265.76, ALogP 3.69, HBA 3, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Cl.Oc1ccc(O)c(C2NCCc3c2[nH]c2ccc(F)cc32)c1
InChIKey: QXYJMCLXSJHKBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 298.32, ALogP 2.95, HBA 3, HBD 4, PSA 68.28, QED 0.52
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)[C@]12ON=C(c3cncc(-c4cccc(C(F)(F)F)c4)c3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: XTNQQSWZGOKXTN-CDOHHPMZSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 517.51, ALogP 5.8, HBA 5, HBD 2, PSA 92.26, QED 0.36
Compound (SMILES): CC(C)[C@H]1CO[C@]23CCN(Cc4ccc(C(F)(F)F)cc4)C[C@H]2CCC(=O)N13
InChIKey: PAMPCWHQTAFLOF-QWFCFKBJSA-N
Target: Type II NADH:quinone oxidoreductase Ndh (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P95160
Assay: Inhibition of Mycobacterium smegmatis MC2 155 recombinant type II NADH dehydrogenase ndh expressed in Escherichia coli assessed as rate of NADH oxidation in the presence of an electron acceptor menadione
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 396.45, ALogP 3.9, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): Oc1ccc2[nH]c3c(c2c1)CCNC3c1cncnc1
InChIKey: ZSLYQNKUHCHSKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 266.3, ALogP 1.9, HBA 4, HBD 3, PSA 73.83, QED 0.63
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(Cl)cc3)s2)c(F)c1
InChIKey: ZOEUPAGSWHQKAA-LRDDRELGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 436.87, ALogP 3.84, HBA 6, HBD 2, PSA 76.14, QED 0.64
Compound (SMILES): O=C(c1ccccc1)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: UTWNVNOJYAHKRW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of recombinant human full length LSD2 using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 375.52, ALogP 3.33, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): Cn1ncc2cc(CN3CCC(OCc4ccc(Cl)c(F)c4)CC3)ccc21
InChIKey: CPJJVXHVUGIXFK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 387.89, ALogP 4.55, HBA 4, HBD 0, PSA 30.29, QED 0.64
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(CCCc3ccc(C(=O)NO)cc3)c2n1
InChIKey: YMIMLGQXEFPMRD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 378.39, ALogP 2.42, HBA 8, HBD 3, PSA 132.09, QED 0.35
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](CF)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: YFSNREBZTKMFEB-DHGHKPCRSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 727.08, ALogP 8.4, HBA 5, HBD 2, PSA 86.71, QED 0.24
Compound (SMILES): COc1cc(C2CC(c3ccc(Br)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: DOSNORRGQWDFAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 230 nM (pChEMBL 6.638000011444092)
Descriptors: MW 546.44, ALogP 4.48, HBA 7, HBD 1, PSA 103.45, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(NCCC(=O)c2ccccc2)cc1
InChIKey: ADQRSUBEYREJMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 304.37, ALogP 2.02, HBA 4, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3cccc(OCCCCCCC(=O)NO)c3)c2n1
InChIKey: BNMVLBFIXXFEJN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 450.5, ALogP 3.55, HBA 9, HBD 3, PSA 141.32, QED 0.18
Compound (SMILES): O=C(NO)c1ccc(CN(C2CC2)S(=O)(=O)c2cc(F)c(F)c(F)c2)cc1
InChIKey: NDFMAHPACZKESQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 400.38, ALogP 2.58, HBA 4, HBD 2, PSA 86.71, QED 0.44
Compound (SMILES): CC(C)Cc1ccc(C([11CH3])C(=O)O)cc1
InChIKey: HEFNNWSXXWATRW-KTXUZGJCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood measured after 30 mins by radioimmunoassay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 206.28, ALogP 3.07, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): Nc1sc(-c2ccc(C(=O)NCCC#Cc3ccc(Nc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: MVZPPPGPNDIAAP-LJJXTENRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as stimulation of calcium mobilization by calcium mobilization assay
Measurement: EC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 859.89, ALogP 6.58, HBA 13, HBD 6, PSA 197.74, QED 0.05
Compound (SMILES): O=C(O)C1CN(Cc2ccc(C3=NOC(c4ccccc4Br)C3)cc2)C1
InChIKey: KKCCHEXQCZWEDM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.29, ALogP 3.83, HBA 4, HBD 1, PSA 62.13, QED 0.81
Compound (SMILES): N#Cc1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: GBPJQABBBCQFHE-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 435.54, ALogP 4.36, HBA 5, HBD 2, PSA 98.97, QED 0.36
Compound (SMILES): CN1CCC(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3cc(F)ccc3O)C4)cc2)CC1
InChIKey: SYTVDTWRIZNVEW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 556.66, ALogP 5.8, HBA 6, HBD 2, PSA 85.77, QED 0.31
Compound (SMILES): CNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(OC)nn23)c1
InChIKey: UDKMUAXCBDODJH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 362.39, ALogP 2.17, HBA 7, HBD 1, PSA 86.34, QED 0.6
Compound (SMILES): N#CCSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1
InChIKey: SSOMKXSIVVIVPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 400.49, ALogP 1.9, HBA 7, HBD 1, PSA 118.84, QED 0.5
Compound (SMILES): CCCc1sc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: YGVZAFGLYJQHIB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) expressed in human HEK293 cells
Measurement: IC50 = 11.16 nM (pChEMBL 7.949999809265137)
Descriptors: MW 609.24, ALogP 9.76, HBA 5, HBD 1, PSA 64.94, QED 0.15
Compound (SMILES): O=C(CCCCCOc1ccc(-c2nc3ccccc3c3cc(-c4ccccc4)nn23)cc1)NO
InChIKey: FMQRIGIYJRFAKV-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human Top1 using negatively supercoiled DNA as substrate
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 466.54, ALogP 5.66, HBA 6, HBD 2, PSA 88.75, QED 0.17
Compound (SMILES): COc1cc(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: YLPUZAVOIIKMGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 230 nM (pChEMBL 6.638000011444092)
Descriptors: MW 501.99, ALogP 4.37, HBA 7, HBD 1, PSA 103.45, QED 0.52
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OCc3ccc(OCC(=O)O)c(C)c3)c2)cc1
InChIKey: STZHOOOMYCDMPJ-SNAWJCMRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma measured by dual luciferase reporter gene assay
Measurement: EC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 434.49, ALogP 5.23, HBA 5, HBD 1, PSA 74.22, QED 0.44
Compound (SMILES): c1ccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: JQBUYKQPPGSFJT-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 410.53, ALogP 4.49, HBA 4, HBD 2, PSA 75.18, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIKey: KVCPRNHSCXNWBP-ATJXCDBQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 391.45, ALogP 3, HBA 4, HBD 1, PSA 92.83, QED 0.74
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4Cl)ccc3o2)cc1
InChIKey: NWXFYWHSDHOWQC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma in human RT112/84-FABP4 cells assessed as reduction in PPARgamma transactivation measured by Nanoluciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.84, ALogP 5.87, HBA 5, HBD 1, PSA 98.27, QED 0.32
Compound (SMILES): Nc1nc(N)c2nc(CNCc3ccc(Oc4ccccc4)cc3)cnc2n1
InChIKey: OETPLDVKGKXAKN-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 373.42, ALogP 2.67, HBA 8, HBD 3, PSA 124.86, QED 0.47
Compound (SMILES): CC(=O)N(Cc1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: HCEOYFCRTFQYLI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 90 mins measured by MicroBeta scintillation counter method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 354.47, ALogP 3.88, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1-c1cnc(Cl)c(CO)c1
InChIKey: FNLGHCNSWROZDU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to bicalutamide-resistant Androgen receptor T877A mutant (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 362.82, ALogP 4.05, HBA 5, HBD 1, PSA 85.63, QED 0.71
Compound (SMILES): [11CH3]N1CCN(c2cccc3cc(S(=O)(=O)c4cccc(F)c4)cnc23)CC1
InChIKey: PXVJEDOZGDZJQY-BJUDXGSMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human recombinant 5-HT2A assessed as inhibition constant
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 385.46, ALogP 2.96, HBA 5, HBD 0, PSA 53.51, QED 0.69
Compound (SMILES): N[C@@H]1C[C@@H]1c1cc(F)c(Br)cc1Cl
InChIKey: VPSUYPANSGZQON-MLUIRONXSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of LSD2 (unknown origin) (26 to 822 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.52, ALogP 3.06, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): CC(C)n1cnc2c(-c3cccc(OCCCC(=O)NO)c3)nc(N3CCOCC3)nc21
InChIKey: JSFJWFPAULATEH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 derived from human HeLa cell nuclear extract using Boc-Lys(Ac)-AMC as substrate by fluorescence based assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 440.5, ALogP 2.58, HBA 9, HBD 2, PSA 114.63, QED 0.31
Compound (SMILES): N#Cc1ccc2c(c1)CCC[C@H]2Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: BVCZJCJOIUJKBF-OAQYLSRUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 365.44, ALogP 4.99, HBA 4, HBD 2, PSA 77.39, QED 0.54
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)N2CCN(c3ccncc3F)C[C@H]2C)c1F
InChIKey: TXNKTKFDGSSTCB-ZIAGYGMSSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Inhibition of full length recombinant N-terminal GST-tagged human PKG expressed in baculovirus infected Sf9 insect cells using RSK as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 390.43, ALogP 3.35, HBA 4, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): Clc1ccc(CCNc2ncnc3[nH]ccc23)cc1
InChIKey: VJPKLSFWUMADFA-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 272.74, ALogP 3.27, HBA 3, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): O=c1ccc2ccc(F)c3c2n1CC3C[C@H]1OC[C@H](NCc2ccc3c(c2)OCCO3)CO1
InChIKey: KDGQBAIMBSYHIS-QZFOBCSGSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity incubated for 25 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 452.48, ALogP 2.93, HBA 7, HBD 1, PSA 70.95, QED 0.64
Compound (SMILES): O=C1OC(c2ccsc2)(c2ccccn2)CC(O)=C1Sc1ccccc1Cl
InChIKey: CMOYMCXYHZZXSM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 415.92, ALogP 5.55, HBA 6, HBD 1, PSA 59.42, QED 0.57
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccccc32)cc1
InChIKey: BDZZGLURFJQOQE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 369.47, ALogP 4.76, HBA 3, HBD 2, PSA 44.37, QED 0.64
Compound (SMILES): O=S(=O)(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: NVADFOLQKVWUEP-GOSISDBHSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of human recombinant NEK1 (1 to 505 residues) using ULight-p70 S6K peptide as substrate incubated for 30 mins by LANCE Ultra TR-FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 446.53, ALogP 3.59, HBA 4, HBD 4, PSA 110.87, QED 0.31
Compound (SMILES): CCCCCCCCO[C@H]1O[C@@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: CIMLGCBRZXFYKF-VJHPJELWSA-E
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Competitive inhibition of biotinylated heparin binding to His-tagged wild type SARS-COV-2 spike protein assessed inhibition constant incubated for 300 sec by biolayer interferometry streptavidin sensor based assay
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1435.38
Compound (SMILES): CC(C)(C)c1ccc(C2CC(c3ccc(CN4CC(C(=O)[O-])C4)cc3)=NO2)cc1.[Na+]
InChIKey: DGBGDTPWBADAKB-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 392.5, ALogP 4.37, HBA 4, HBD 1, PSA 62.13, QED 0.82
Compound (SMILES): CCc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2COC)c1F
InChIKey: TVACIVBKATZGQV-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory Activity In Vitro Assay: KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 488.56, ALogP 3.92, HBA 6, HBD 1, PSA 78.15, QED 0.37
Compound (SMILES): C[C@]12CC[C@H](NC(=O)c3ccncc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnc3)=CC[C@@H]12
InChIKey: MQLPIBXCLWOSHB-YPZLOKHQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel at -80 mV holding potential incubated for 3 mins by automated patch clamp method
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.61, ALogP 5.49, HBA 4, HBD 1, PSA 59.81, QED 0.64
Compound (SMILES): CC1(C)COc2c(ccc3cccnc23)C1=O
InChIKey: WAVAZIAKAFMICI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE using S-butyrylthiocholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 227.26, ALogP 2.84, HBA 3, HBD 0, PSA 39.19, QED 0.69
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCCCO)ccc(O)c2[nH]1
InChIKey: LAXUZKBMSNSUBP-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.34, ALogP 0.63, HBA 5, HBD 5, PSA 105.58, QED 0.48
Compound (SMILES): CC1(NC(=O)O[C@H]2CC[C@@H](c3cc(NC(=O)Cc4ccccc4)n[nH]3)C2)CC1
InChIKey: KTODDFPIWZQNDC-CVEARBPZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of NanoLuc-fused CDK2 (unknown origin) expressed in 293-NB2 cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 382.46, ALogP 3.51, HBA 4, HBD 3, PSA 96.11, QED 0.71
Compound (SMILES): CCCn1c(=O)c2[nH]c(SSc3nc4c([nH]3)c(=O)n(CCC)c(=O)n4CCC)nc2n(CCC)c1=O
InChIKey: DGTXIKMZQXJEGK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (118 to 399 aa) expressed in Escherichia coli BL21 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 534.67, ALogP 2.53, HBA 12, HBD 2, PSA 145.36, QED 0.28