lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(c3ccc(B(O)O)cc3)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: KKGQDCQQDSZDNY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1a wild-type NS5B RNA dependent RNA polymerase transfected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 3 days by steady-glo luciferase reporter gene assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 522.36
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)C3CCC(F)(F)CC3)cccc12
InChIKey: HGGBELOYWPIXBO-VWLOTQADSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 571.69, ALogP 5.41, HBA 4, HBD 3, PSA 104.37, QED 0.34
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)NCC3(c4ccccc4)CCCC3)c2C)n1
InChIKey: UCTGBLXOINLUAT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 391.48, ALogP 2.81, HBA 5, HBD 2, PSA 92.67, QED 0.7
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2ccc3c(c2)C(N2CC4CCC(C2)N4C(=O)C2CCCC2)CC3)c1
InChIKey: FOMFERIHNPLJPN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator europium-labeled biotinylated SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 357.7 nM (pChEMBL 6.449999809265137)
Descriptors: MW 483.62, ALogP 5.05, HBA 4, HBD 2, PSA 88.47, QED 0.64
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nn2c(C)c1C(OC(C)(C)C)C(=O)O
InChIKey: HQQFAUVXPCIXSL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark condition by microbeta plate reader method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 353.42, ALogP 3.95, HBA 5, HBD 1, PSA 76.72, QED 0.77
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(F)c2c(=O)n1Cc1ccccc1
InChIKey: YPAQNSPHWVXVLS-IBGZPJMESA-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 after 2 hrs by ADP-Glo assay
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 441.47, ALogP 3.17, HBA 8, HBD 1, PSA 113.72, QED 0.52
Compound (SMILES): Cc1ccccc1NC(=O)Nc1cc(-c2c(C)oc(C)c2C(=O)O)ccc1N(C)C1CCCCC1
InChIKey: HZBXKQRMYAAFKN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production incubated for 24 hrs relative to control
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 475.59, ALogP 6.98, HBA 4, HBD 3, PSA 94.81, QED 0.36
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)C[C@@H](C)N[C@@H]2C
InChIKey: JYJYKJLZNDQJAD-CHWSQXEVSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 512.62, ALogP 5.2, HBA 7, HBD 3, PSA 75.28, QED 0.36
Compound (SMILES): Cn1nc(O[C@@H](CN)c2ccccc2)c2cc(-c3ccccc3Cl)ccc21
InChIKey: XCRCNOARVDCBJC-NRFANRHFSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli his-tagged DNA gyrase supercoiling activity using pBR322 DNA in presence of ATP incubated for 1 hr by H19 dye based high throughput DNA gyrase assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.88, ALogP 4.97, HBA 4, HBD 1, PSA 53.07, QED 0.53
Compound (SMILES): N=C(N)NC[C@H](Oc1noc2ccc(-c3ccccc3Cl)cc12)c1ccccc1
InChIKey: MNRUGEWQKLTAPC-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by QPatch assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 406.87, ALogP 4.75, HBA 4, HBD 3, PSA 97.16, QED 0.32
Compound (SMILES): C#CCN1CCCC(/C=C/c2cc(F)c(F)cc2F)C1
InChIKey: BWWBSUXEJDOCBR-AATRIKPKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 2195.6 nM (pChEMBL 5.659999847412109)
Descriptors: MW 279.31, ALogP 3.46, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3cc[nH]n3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: KZODUICOMZBRGK-GVAUOCQISA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 642.74, ALogP 2.09, HBA 9, HBD 5, PSA 192.05, QED 0.17
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3cccc(SC)c3)cc2)nc2ccccc21
InChIKey: BEJJKAFQOXMLRI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 1593.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 430.58, ALogP 6.21, HBA 4, HBD 2, PSA 58.95, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)CN(CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CCC(=O)O)CN(CC(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O
InChIKey: LZRRVSVOYBXONM-UTRSQHICSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 expressed in Escherichia coli expression system by using (FITC)-labeled p53 peptide based fluorescence polarization competitive assay
Measurement: Kd = 99 nM (pChEMBL 7)
Descriptors: MW 1895.39
Compound (SMILES): Cc1c(NC(=O)c2cc(CN3CCN(C)CC3)cn3cnnc23)cccc1-c1ccccc1
InChIKey: NWKFBKXUUPTJFW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 = 1347 nM (pChEMBL 5.869999885559082)
Descriptors: MW 440.55, ALogP 3.7, HBA 6, HBD 1, PSA 65.77, QED 0.51
Compound (SMILES): COc1cc(COc2c(CN3CCOCC3)ccc3cccnc23)cc(OC)c1OC
InChIKey: YHPSVXTWXMPIRC-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.5, ALogP 3.67, HBA 7, HBD 0, PSA 62.28, QED 0.55
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ncc(-c4ccnc(Cl)c4)s3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: QMWZKDPSOZHNMM-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 521.99, ALogP 2.65, HBA 10, HBD 1, PSA 117.31, QED 0.36
Compound (SMILES): C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(C)cc2)n1
InChIKey: MWSXYCQFZOWAIP-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 18.31 nM (pChEMBL 7.739999771118164)
Descriptors: MW 380.52, ALogP 4.66, HBA 7, HBD 0, PSA 62.46, QED 0.28
Compound (SMILES): CCn1cnc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)n1
InChIKey: DGYUTIKMEVOPOV-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 466.55, ALogP 4.2, HBA 7, HBD 2, PSA 97.86, QED 0.37
Compound (SMILES): CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CC[N+](C)(C(C)C)C2
InChIKey: YUJQPTMYSRETHW-UHFFFAOYSA-O
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 471.72, ALogP 5.65, HBA 5, HBD 2, PSA 54.02, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: LCNILMOJSGXPAJ-AHKGHLJBSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1572.79
Compound (SMILES): CCN1CC(C(=O)N[C@H]2CC[C@@H](c3ccccc3)CC2)=C(O)C1=O
InChIKey: MIFUVIRCBFGPFO-GASCZTMLSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase expressed in African green monkey COS7 cells using HDL as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 328.41, ALogP 2.5, HBA 3, HBD 2, PSA 69.64, QED 0.89
Compound (SMILES): CC(C)N1C(=O)N/C(=C\c2ccc(Sc3nc4ccc(Cl)cc4[nH]3)o2)C1=O
InChIKey: BLMHKDSKHVIXMP-ZSOIEALJSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 402.86, ALogP 4.26, HBA 5, HBD 2, PSA 91.23, QED 0.5
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)C1c1cccc(Cl)c1)c1ccc(Cl)cc1
InChIKey: RPRIMFQWZFVAEE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1beta-stimulated human A549 cell microsomes using PGH2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 616.46, ALogP 5.97, HBA 9, HBD 1, PSA 147.78, QED 0.15
Compound (SMILES): COc1cccc(CCC(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1
InChIKey: PGIQQBZIZOOVDG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 462.55, ALogP 5.58, HBA 5, HBD 2, PSA 79.9, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)N1CCc2ncccc2[C@H]1c1ccc(F)cc1
InChIKey: AEOSDPHCSPJLGL-AREMUKBSSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Affinity On-target Cellular interaction (Cell-based assay (LH Antagonism)) EUB0000340a LHCGR
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 457.48, ALogP 6.33, HBA 3, HBD 1, PSA 54.46, QED 0.39
Compound (SMILES): COc1ccsc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: IUWNOVUCSMMOOK-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 469.51, ALogP 5.21, HBA 6, HBD 1, PSA 74.59, QED 0.54
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCC3CCNCC3)cc12
InChIKey: USDCVHDNYCJAHJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPAR green tracer ligand from recombinant GST-tagged PPARgamma ligand binding domain (unknown origin) incubated for 4 hrs by competitive fluorescence polarization binding assay
Measurement: IC50 = 12120 nM (pChEMBL 4.920000076293945)
Descriptors: MW 495.62, ALogP 5.4, HBA 4, HBD 3, PSA 83.36, QED 0.32
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sc(C(c2ccccc2)c2ccccc2)cc1Br)C(=O)O
InChIKey: IXSUZWFRISMMDR-SFHVURJKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 529.46, ALogP 4.14, HBA 4, HBD 5, PSA 128.3, QED 0.15
Compound (SMILES): Cc1nn(-c2nc(C)c(C)c(=O)[nH]2)c(C)c1CCC(=O)Nc1cccnc1
InChIKey: PZWMXYKLANPCIR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by TR-FRET assay
Measurement: Kd = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 366.43, ALogP 2.16, HBA 6, HBD 2, PSA 105.56, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2cc(Cl)ccc2Cl)n(C)c1=O
InChIKey: CZMIMOVMBQVLSD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 394.26, ALogP 2.15, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): CNC(=O)NC1CCCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: JTAIGSDMYHESQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 483.6, ALogP 1.46, HBA 10, HBD 3, PSA 134.42, QED 0.49
Compound (SMILES): Cc1c(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)cnn1C
InChIKey: OPWJOSHVFLEUHZ-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 454.89, ALogP 3.47, HBA 8, HBD 2, PSA 97.86, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: CEOXRYJCMXUXLP-YULYEBFUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to recombinant human N-terminal poly histidine-tagged PTP1B (Glu2 to Asn321 residues) expressed in Escherichia coli by surface plasmon resonance analysis
Measurement: Kd = 8.38 nM (pChEMBL 8.079999923706055)
Descriptors: MW 1684.06
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1CCCc1cc(C(F)(F)F)ccc1-2
InChIKey: CSTGBCSOLGUUSI-CKFHNAJUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition measured for 60 mins in presence of NADPH by diaphorase/resazurin-based assay
Measurement: IC50 = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 504.49, ALogP 5.03, HBA 7, HBD 1, PSA 85.17, QED 0.49
Compound (SMILES): CCCC(=O)OCc1csc(/C=N/NC(N)=S)c1
InChIKey: DQVWTKGRETYTBC-WLRTZDKTSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate measured for 150 secs by spectrophotometric analysis
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 285.39, ALogP 1.76, HBA 5, HBD 2, PSA 76.71, QED 0.36
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: MYJSNJIVDDYHMU-MUUNZHRXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of recombinant human N-terminal GST-tagged Bcl-xl (1 to 209 residues) expressed in Escherichia coli using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 to 180 mins by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 664.78, ALogP 5.81, HBA 9, HBD 2, PSA 130.88, QED 0.1
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(CN6CCCC6)c5)CC4)cn3)nccc12
InChIKey: BSWSHYUVWCPTHU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of N-terminal GST-tagged recombinant human KDM4B (1 to 500 residues) expressed in baculovirus infected Sf9 insect cells assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 483.62, ALogP 3.52, HBA 7, HBD 1, PSA 82.94, QED 0.43
Compound (SMILES): O=C(CCn1cc(Nc2ncc(Cl)c(Nc3ccc(F)cc3)n2)cn1)NO
InChIKey: GCVCURZWFLHLHT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrate measured after 60 mins by LANCE assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 391.79, ALogP 2.85, HBA 8, HBD 4, PSA 116.99, QED 0.36
Compound (SMILES): COP(=O)(Cc1ccc(Nc2nc(Nc3ccccc3P(C)(C)=O)c3cc[nH]c3n2)cc1)OC
InChIKey: LYKRPVUNEWRXJH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant N-terminal GST-tagged human FAK (327 to 1052 residues) expressed in baculovirus expression system using TK as substrate incubated for 50 mins in presence of ATP and measured after 1 hr by HTRF assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 499.45, ALogP 5.68, HBA 8, HBD 3, PSA 118.23, QED 0.25
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)OCCO)cc3)n2C)c(F)c1F
InChIKey: PAWYZEGLIKDPFP-QGZVFWFLSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 510.52, ALogP 1.54, HBA 8, HBD 3, PSA 134.93, QED 0.37
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ccc(Sc3cccc(C(F)(F)F)c3)cc2)n1
InChIKey: BIAFPQHETKPJEY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using RLIK(Ac)AMC as substrate assessed as reduction in deacetylase activity after 2 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 449.52, ALogP 5.99, HBA 5, HBD 1, PSA 54.88, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2cccc(Br)c2)cc1)NO
InChIKey: HGEIBVWWHNNUQS-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 0.9177 nM (pChEMBL 9.039999961853027)
Descriptors: MW 547.41, ALogP 4.43, HBA 4, HBD 5, PSA 123.32, QED 0.13
Compound (SMILES): CC(C)(C)Nc1nc(-c2c[nH]nc2C(F)(F)F)nc2cnccc12
InChIKey: VSSHCXZLCILCST-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 336.32, ALogP 3.64, HBA 5, HBD 2, PSA 79.38, QED 0.75
Compound (SMILES): COCCNc1nc(NCCCc2c[nH]c3ccccc23)nc2[nH]cnc12
InChIKey: PUHGKXZSLBVMAA-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 mins using IP6 as substrate in presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 69183.1 nM (pChEMBL 4.159999847412109)
Descriptors: MW 365.44, ALogP 2.94, HBA 6, HBD 4, PSA 103.54, QED 0.34
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C4(C(=O)O)CC4)cc3)n(C)c2c1
InChIKey: MIBFBFBCMKKNCC-CQSZACIVSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 474.97, ALogP 4.02, HBA 5, HBD 2, PSA 105.47, QED 0.56
Compound (SMILES): CCCCc1nc(C(C)C)c(CC(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: VKHQVPXSJUZZQH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 502.57, ALogP 4.4, HBA 7, HBD 2, PSA 131.08, QED 0.33
Compound (SMILES): Nc1ncnc2c1c(Sc1ccncc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: WEQFQKJBGVAWHO-AFCLKFOHSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 457.47, ALogP -0.23, HBA 12, HBD 3, PSA 181.36, QED 0.44
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ccccn2)CC1
InChIKey: QUXXNRQONFGFSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from full length human cloned 5HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 428.56, ALogP 2.61, HBA 6, HBD 0, PSA 73.82, QED 0.6
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc3c(c2)C(=O)N2CCN(C)CC2CO3)nc1NC1CCOCC1
InChIKey: YZYBNYIPYGZCIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly (Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 495.58, ALogP 1.62, HBA 9, HBD 3, PSA 134.94, QED 0.55
Compound (SMILES): COc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(CC=C(C)C)c2)cc1
InChIKey: PTODWLIUCPDCTN-DHZHZOJOSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant human AKR1C2 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 379.46, ALogP 4.23, HBA 3, HBD 2, PSA 75.63, QED 0.53
Compound (SMILES): CCNC(=O)[C@@H]1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OCCCN5CCC[C@H]5C)cc4CC[C@H]3[C@H]12
InChIKey: HHUDQJYTXZNZNP-FFEBYPEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]methyl- N-alpha methylhistamine dihydrochloride from human recombinant H3 receptor expressed in CHOK1 cells measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 466.67, ALogP 4.73, HBA 4, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): COc1ccc(-c2c3c([nH]c(=S)c2C#N)CCCC3)cc1
InChIKey: GEAYTMBRNRHJQO-UHFFFAOYSA-N
Target: Cullin-4A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13619
Assay: Inhibition of GST-tagged CUL4A/Rbxl ubiquitin ligase activity (unknown origin) assessed as reduction in reconstituted DDB1 ubiquitination in presence of ubiquitin, El, E2 and DDB1 incubated for 1 hr by Western blotting analysis
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 296.4, ALogP 4.17, HBA 3, HBD 1, PSA 48.81, QED 0.85
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: CXUMJYPCGWKDIL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader method
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 482.46, ALogP 6.49, HBA 3, HBD 0, PSA 26.79, QED 0.34
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2cc(O)cc(F)c2)CC1
InChIKey: OQTFRVYWXATAHR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate after 30 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 361.8, ALogP 3.92, HBA 3, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)cc1C(=O)O)c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1
InChIKey: RDXROTSHYAAZGE-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 645.52, ALogP 7.72, HBA 4, HBD 3, PSA 115.39, QED 0.17
Compound (SMILES): COc1cc2oc(-c3cccc(-c4ccccc4)c3C)nc2cc1CNCCO
InChIKey: VHHDHDGZDVIVEH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of recombinant human PD1 (25 to 167 residues)/human PDL1 (19 to 238 residues) interaction after 40 mins by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 388.47, ALogP 4.56, HBA 5, HBD 2, PSA 67.52, QED 0.45
Compound (SMILES): CC1(c2ccc(S(=O)(=O)N3CCOCC3)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O
InChIKey: XOODFHJDAOODFY-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 493.49, ALogP 1.64, HBA 6, HBD 1, PSA 113.09, QED 0.48
Compound (SMILES): O=Cc1cccc(-c2ccc(C(=O)O)cc2)c1
InChIKey: ZIJAWDBNCZHVRY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 335.7 nM (pChEMBL 6.46999979019165)
Descriptors: MW 226.23, ALogP 2.86, HBA 2, HBD 1, PSA 54.37, QED 0.82
Compound (SMILES): COc1cc(OC)cc(C(SCC(=O)N(C)O)P(=O)(O)O)c1
InChIKey: RVEBSJDQWSFUER-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKG4
Assay: Inhibition of recombinant Plasmodium falciparum IspC expressed in Escherichia coli using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 351.32, ALogP 1.46, HBA 6, HBD 3, PSA 116.53, QED 0.38
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)c1cnn(-c2ccc(Cl)c(Cl)c2)c1
InChIKey: NXBNNRDKPVVLMA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 414.21, ALogP 5.13, HBA 3, HBD 1, PSA 46.92, QED 0.64
Compound (SMILES): O.O=C1Nc2[nH]nc(C3CCN(c4cnc(C(F)(F)F)nc4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O
InChIKey: TWVYMIXRKRLGQV-MHDYBILJSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 450.34, ALogP 2.56, HBA 6, HBD 3, PSA 107.03, QED 0.61
Compound (SMILES): C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3nscc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIKey: OJGRGCITEBEPEE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 608.53, ALogP 4.41, HBA 7, HBD 3, PSA 137.57, QED 0.32
Compound (SMILES): COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3ccc(CN)cc3)NC(=O)c3cccc(Cl)c3)C2)cc1.O=C(O)C(F)(F)F
InChIKey: LRBNRSBSJQETLI-FUWRCLDQSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 765.25, ALogP 4.01, HBA 8, HBD 3, PSA 164.97, QED 0.22
Compound (SMILES): CC(C)N(C)C(=O)C1CN(c2ncc(N3CC[C@@H](Oc4ccc(OCC(F)(F)F)nc4)C3=O)cn2)C1
InChIKey: BJUSHHWIBYGZIN-GOSISDBHSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at recombinant human GPR119 expressed in HEK293 cells assessed as intracellular cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 508.5, ALogP 2.3, HBA 8, HBD 0, PSA 100.99, QED 0.54
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1
InChIKey: WPZIAXYHYYMOSH-KAYWLYCHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 657.66, ALogP 4.16, HBA 8, HBD 4, PSA 184.71, QED 0.05
Compound (SMILES): COc1cc(C(=O)NNS(=O)(=O)c2ccccc2)cc(-c2ccco2)c1
InChIKey: NPULMECYCMHJNT-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 372.4, ALogP 2.58, HBA 5, HBD 2, PSA 97.64, QED 0.65
Compound (SMILES): COc1ncc(-c2cc3c(c(-c4nnc(C)o4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: ILVGVDFTLIQTIE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of biotin-labeled PIP3 by HTRF assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.43, ALogP 2.52, HBA 8, HBD 1, PSA 116.44, QED 0.69
Compound (SMILES): CN(C)CCCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccccc12
InChIKey: VIHPXMUIWSPNMV-SDNWHVSQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 410.54, ALogP 3.57, HBA 6, HBD 1, PSA 75.19, QED 0.57
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2cc1NC(=O)C1CSSC1
InChIKey: MWYCHGNJEPIBLU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of probe binding to HER2 (unknown origin) using rabbit reticulate lysate system after 1 hr by luminescence assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 519.65, ALogP 6.14, HBA 9, HBD 2, PSA 98.26, QED 0.28
Compound (SMILES): O=C(c1cnn(-c2nc3sccc3c(=O)[nH]2)c1)N1CCC(C2CC2)CC1
InChIKey: GIXXVUUIFQUQIU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 369.45, ALogP 2.43, HBA 6, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): Cc1cc(OCC2CCO2)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: BDYJCHZQOQJZMD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 319.39, ALogP 2.57, HBA 6, HBD 1, PSA 73.34, QED 0.92
Compound (SMILES): CCNC(=O)Nc1ccc(-c2cc(=O)n3nc(C)c(-c4ccc(Cl)cc4)c3[nH]2)cc1
InChIKey: XTCRNCOFTHLFEF-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 421.89, ALogP 4.46, HBA 4, HBD 3, PSA 91.29, QED 0.45
Compound (SMILES): CNC(=O)c1ccc2c(c1)nc(-c1cc(C)c(O)c(C)c1)n2CC1CCN(C(C)=O)CC1
InChIKey: XUCCKWZFCMIDPS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 434.54, ALogP 3.64, HBA 5, HBD 2, PSA 87.46, QED 0.66
Compound (SMILES): O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2n[nH]c3ncc(F)cc23)nc2sccc12
InChIKey: SCNFKEIXBNFVNS-BYYDDPFNSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of PB2 in Influenza A virus (A/Weiss/1943(H1N1)) infected in MDCK cells assessed as reduction in virus induced cell death after 5 days by CCK-8 assay
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 438.49, ALogP 4.07, HBA 7, HBD 3, PSA 116.68, QED 0.44
Compound (SMILES): COCCOc1ccc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cc1
InChIKey: BBEQRPZTAJPSME-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full-length recombinant human GST-tagged MARK3 expressed in baculovirus expression system using biotinylated-Cdc25C peptide substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 476.48, ALogP 4.44, HBA 7, HBD 1, PSA 77.75, QED 0.38
Compound (SMILES): OC[C@H]1CCCN1Cc1ccc(COc2cccc(SCc3ccc(F)cc3)c2)cc1
InChIKey: IOSLINNLJFQMFF-XMMPIXPASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GFP-tagged SK1 (unknown origin) expressed in HEK293 cells using Sph as substrate measured after 30 mins in presence of [gamma32P]ATP by Cerenkov counting analysis
Measurement: IC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 437.58, ALogP 5.65, HBA 4, HBD 1, PSA 32.7, QED 0.44
Compound (SMILES): O=C(O)c1cc2cc(/C=C/c3ccccc3)ccc2cc1O
InChIKey: CLYTYBSLQVGWSS-VOTSOKGWSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1/GluN2A expressed in Xenopus laevis oocytes assessed as inhibition of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 290.32, ALogP 4.41, HBA 2, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(CF)CF)c3cc(NC(=O)c4ncc[nH]4)ccc23)c1
InChIKey: ZRXQZRGRNVJGGG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 453.52, ALogP 4.47, HBA 4, HBD 3, PSA 88.73, QED 0.34
Compound (SMILES): N#CN1C[C@@H]2OCCN(c3ncc(-c4ccccc4)s3)[C@H]2C1
InChIKey: BXVKKUUGHSZIEN-KBPBESRZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 312.4, ALogP 2.18, HBA 6, HBD 0, PSA 52.39, QED 0.8
Compound (SMILES): COCC#Cc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: NFLCXPYRVZSRNK-IDTAVKCVSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 414.4, ALogP -2.75, HBA 12, HBD 4, PSA 197.93, QED 0.37
Compound (SMILES): COc1ccccc1CCCNC(=O)NCCCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: KCPNFSARVCLOHZ-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 457.62, ALogP 3.3, HBA 5, HBD 4, PSA 91.85, QED 0.31
Compound (SMILES): CCn1nc(C#Cc2c(C)ccc3c(Nc4ccc(Cl)cc4)nccc23)c2c(N)ncnc21
InChIKey: AZFFXPMHTGBCGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant His-tagged BRAF V600E mutant (unknown origin) (444-723 residues) expressed in Escherichia coli BL21(DE3)-RIL using MEKK97R as substrate assessed as reduction in phosphorylation incubated for 20 mins by immunoblot assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 453.94, ALogP 5.08, HBA 7, HBD 2, PSA 94.54, QED 0.37
Compound (SMILES): Cn1ccc(CC(=O)Nc2nnc(CCSCCc3nnc(N)[se]3)[se]2)c1
InChIKey: UAXVJCVNVHJPMV-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA preincubated for 15 to 30 mins followed by substrate addition and measured after 3 to 4 hrs by GDH-EZMTT reagent-based GDH coupled assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 503.35
Compound (SMILES): C=CC(=O)Nc1ccc(CNc2cc(Nc3cnn(CCOC)c3)ncn2)cc1
InChIKey: USASTERQYJIQNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 393.45, ALogP 2.8, HBA 8, HBD 3, PSA 105.99, QED 0.45
Compound (SMILES): Cl.Cl.N[C@H]1CC[C@H](N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIKey: UCINOBZMLCREGM-ISDLZHGDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 230.35, ALogP 2.4, HBA 2, HBD 2, PSA 38.05, QED 0.84
Compound (SMILES): Cc1nn(-c2ccc(CN)cc2)c(C)c1-c1cccc(F)c1
InChIKey: SIXKLWWKJBXZPF-UHFFFAOYSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6NXK8
Assay: Inhibition of pH 6.6-stimulated mouse ASIC1a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.36, ALogP 3.75, HBA 3, HBD 1, PSA 43.84, QED 0.8
Compound (SMILES): COc1cncc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)n1
InChIKey: QJUIRIRBIHWYRL-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 465.46, ALogP 3.94, HBA 7, HBD 1, PSA 100.37, QED 0.59
Compound (SMILES): CN1c2ccc(C(=O)N3CCc4nc(-c5ccccc5)[nH]c(=O)c4C3)cc2CS1(=O)=O
InChIKey: SIFOJXGOKNYARJ-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) assessed as reduction in methenyl-THF formation using tetrahydrofolate, NAD and formaldehyde incubated for 30 mins by NAD-dependent dehydrogenase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.49, ALogP 1.92, HBA 5, HBD 1, PSA 103.44, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C
InChIKey: WGFFHCHNXKRRRU-AJNVYSMDSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to p300 (unknown origin) by ITC assay
Measurement: Kd = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 4504.99
Compound (SMILES): Cc1c(CCc2nnn[nH]2)cccc1NC(=O)C(c1ccc(-c2cncc(Cl)c2)cc1)C1CCCC1
InChIKey: ONMQZPWJGZLLGR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 501.03, ALogP 5.92, HBA 5, HBD 2, PSA 96.45, QED 0.31