lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](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](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)[C@@H](C)O)C(C)C
InChIKey: VPQYXWDPRJFJLK-PFYKADFESA-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1529.72
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc(CCNS(=O)(=O)c3ccccc3)c2)cc1
InChIKey: CKNUMYCNJNXQFL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of recombinant rat GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current response at -40 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 495.6, ALogP 4.3, HBA 5, HBD 2, PSA 104.81, QED 0.44
Compound (SMILES): CCOC1C[C@H]2C(C)(C)CCC[C@]2(C(=O)OC)C2=C1C=C(C(C)C)C(=O)C2=O
InChIKey: UPMSARCKQPBCBJ-KMXYETGPSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 388.5, ALogP 3.81, HBA 5, HBD 0, PSA 69.67, QED 0.42
Compound (SMILES): Cc1ccc2nc(Nc3nc(Nc4ccc(S(N)(=O)=O)cc4)ncc3F)sc2c1
InChIKey: KGKZQGKYJDNBDP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using histone H1 and ATP as substrate incubated for 40 mins by kinase-glo luminescence assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 430.49, ALogP 3.67, HBA 8, HBD 3, PSA 122.89, QED 0.44
Compound (SMILES): Cc1c(C(=O)N2CCC2c2cncc(F)c2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SIYOKPWVXDGITH-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 393.38, ALogP 1.64, HBA 7, HBD 1, PSA 101.18, QED 0.57
Compound (SMILES): NC(=S)N/N=C/c1ccc(OCCO)cc1
InChIKey: VWXUNZOYUAEEGL-KPKJPENVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 239.3, ALogP 0.22, HBA 4, HBD 3, PSA 79.87, QED 0.39
Compound (SMILES): N#CN1CC[C@@H](NC(=O)N2CC(Oc3ccccc3)C2)C1
InChIKey: MNLGVSKJLZZDCM-GFCCVEGCSA-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 286.34, ALogP 1.01, HBA 4, HBD 1, PSA 68.6, QED 0.84
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c([C@H]3C[C@H]4CC[C@@H](C3)S4(=O)=O)c[nH]c12
InChIKey: GCARWYOHEWGQRC-BJWYYQGGSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human C-terminal GST-tagged IKKbeta (1 to 737 residues) expressed in baculovirus expression system using GST-IkBalpha substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 394.5, ALogP 3.76, HBA 3, HBD 2, PSA 93.02, QED 0.71
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CCC(=O)O)c2c1.Cl
InChIKey: ALSUAPUBPGXZCM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by FRET-based Lantha-screen Eu kinase binding assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 284.31, ALogP 2.98, HBA 4, HBD 1, PSA 64.35, QED 0.8
Compound (SMILES): O=C(Nc1cccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c(C(=O)O)s2)c1)c1ccc(F)cc1
InChIKey: AFHLSWBRRQSIGQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 518.57, ALogP 5.48, HBA 7, HBD 3, PSA 103.79, QED 0.3
Compound (SMILES): NCc1ccnc(Oc2cccc(C(=O)Nc3ccccc3)c2)n1
InChIKey: NVCDBVFQEOUQBB-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 320.35, ALogP 2.98, HBA 5, HBD 2, PSA 90.13, QED 0.75
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)CCc2ccc(S(=O)(=O)Nc3cc(C)c(=O)n(C)c3Nc3ccc(I)cc3F)cc2)C(C)(C)C)cc1
InChIKey: CFVATUIJNACXGH-ULINFHPISA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) incubated for 60 mins in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1245.24
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: XSSFZCLVXBYISR-KUSCCAPHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 4084 nM (pChEMBL 5.389999866485596)
Descriptors: MW 573.62, ALogP 6.17, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(-c4ccccc4)nc3)c(O)cc2Br)C1=O
InChIKey: SKDMFOOVTBIVON-UWVJOHFNSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 498.36, ALogP 4.86, HBA 7, HBD 1, PSA 92.62, QED 0.5
Compound (SMILES): CC(NC/N=C/c1cnn(CCO)c1)c1ccc2ncccc2c1
InChIKey: RHBJMUUGCJWJQQ-VXLYETTFSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 12.71 nM (pChEMBL 7.900000095367432)
Descriptors: MW 323.4, ALogP 2.15, HBA 6, HBD 2, PSA 75.33, QED 0.65
Compound (SMILES): CC(C)(C)c1nn2c(=O)cc(-c3ccccc3C#N)[nH]c2c1-c1ccc(Cl)cc1
InChIKey: VSFOINVBUUTDHC-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 402.89, ALogP 5.18, HBA 4, HBD 1, PSA 73.95, QED 0.5
Compound (SMILES): Nc1nc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2s1
InChIKey: HMMYZNCMTUOAMP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 336.42, ALogP 3.33, HBA 4, HBD 3, PSA 83.8, QED 0.53
Compound (SMILES): CC(C)(N)c1ccc(-n2c(-c3cccnc3N)nc3ccc(-c4ccccc4)nc32)cc1
InChIKey: PEFKURKDJJKTQW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length unphosphorylated AKT1 (1 to 480 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAEG as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 420.52, ALogP 4.93, HBA 6, HBD 2, PSA 95.64, QED 0.43
Compound (SMILES): Cc1c(C(=O)N2CCC(c3cccc(F)n3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SFCMLWOYLQHWEU-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 = 1 nM (pChEMBL 9)
Descriptors: MW 421.44, ALogP 2.07, HBA 7, HBD 1, PSA 101.18, QED 0.51
Compound (SMILES): CCCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)nc1
InChIKey: NPAKUCFOZRCXGC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 451.55, ALogP 2.71, HBA 6, HBD 2, PSA 118.28, QED 0.59
Compound (SMILES): COCCOc1cc2ncnc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c2c2c1OCCO2
InChIKey: NCLNWRLLRGLRTQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST-tagged VEGFR2 cytoplasmic domain (790 to 1356 residues) expressed in baculovirus expression system using Ulight-JAK-1(Tyr1023) peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrometric method
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 574.49, ALogP 6.02, HBA 8, HBD 2, PSA 113.06, QED 0.19
Compound (SMILES): O=C(Nc1ncc(Cl)s1)c1ccc(-c2nn[nH]n2)c(NC(=O)c2ccc(-c3ccccc3)s2)c1
InChIKey: VDOUBPAFUDBUFB-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 507.99, ALogP 5.21, HBA 8, HBD 3, PSA 125.55, QED 0.29
Compound (SMILES): Cc1c2c(c(C)n1-c1ccccc1)C(=O)N(CN1CCN(c3ccccc3)CC1)C2=O
InChIKey: MOUXKUZTYJCPES-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 414.51, ALogP 3.47, HBA 5, HBD 0, PSA 48.79, QED 0.61
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1
InChIKey: WPXVPKNQHQDFKA-LQJZCPKCSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal His6-tagged matriptase catalytic domain expressed in Escherichia coli preincubated for 30 mins followed by Boc-QAR-AMC substrate addition and measured for 1 hr by fluorescence assay
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 699.84, ALogP 5.86, HBA 7, HBD 6, PSA 175.08, QED 0.04
Compound (SMILES): COc1ncc(-c2cc(OCC3CCOC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: VOAMFTLRNNKOOY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal FLAG-tagged full-length p110alpha/human p85alpha expressed in Sf9 insect cells using PIP2 as substrate by kinase-glo assay
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 542.56, ALogP 4.5, HBA 8, HBD 1, PSA 112.53, QED 0.35
Compound (SMILES): CN(C)CC1(c2ccc(-c3c(O)cc(Cl)c4[nH]c(=O)c5c(O)cccc5c34)cc2)CC1
InChIKey: YTZLTWCHDUYYKZ-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 = 5238 nM (pChEMBL 5.28000020980835)
Descriptors: MW 434.92, ALogP 5.01, HBA 4, HBD 3, PSA 76.56, QED 0.39
Compound (SMILES): CCC(=O)N1CC(Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1
InChIKey: BGLCMAMMMFHRFS-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 368.45, ALogP 1.59, HBA 8, HBD 1, PSA 93.76, QED 0.73
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)c2ccccn2)c2cn[nH]c2c1
InChIKey: JQMWMVMZFDEDHI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human Gst-tagged TYK2 ( 871 to 1187 residues) expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 412.45, ALogP 3.83, HBA 5, HBD 3, PSA 107.97, QED 0.46
Compound (SMILES): O=C(O)c1cc(OCCc2ccccc2)ccc1NS(=O)(=O)c1ccccc1
InChIKey: AYFVYDVABUGTFI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal His6-tagged human Mcl1 expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled Flu-Bid peptide based fluorescence polarization assay
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 397.45, ALogP 3.81, HBA 4, HBD 2, PSA 92.7, QED 0.6
Compound (SMILES): COC(=O)c1ccc(C(=O)NN)cc1-n1c(C)ccc1C
InChIKey: LNTYOVVRKACJLE-UHFFFAOYSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.32, ALogP 1.48, HBA 5, HBD 2, PSA 86.35, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: PCCZCTKFQMBFMW-PUDJPGDJSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2594.99
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)P(=O)(O)C[C@@H](CCc1ccccc1)C(=O)O
InChIKey: PRXYUEILDUCTTM-QRQLOZEOSA-N
Target: Carboxypeptidase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P48052
Assay: Inhibition of human CPA2 using AAFP as substrate preincubated for 45 mins to 2 hrs measured at 30 sec intervals for 15 mins by UV/vis-spectrophotometry
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 440.48, ALogP 2.6, HBA 4, HBD 4, PSA 132.8, QED 0.37
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nccs3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: UOIBCGSBHYDTGI-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 = 1 nM (pChEMBL 9)
Descriptors: MW 410.5, ALogP 2.23, HBA 7, HBD 1, PSA 96.77, QED 0.71
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)nc2)CC1
InChIKey: DTWXRYFSLIQRPF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 8.963 nM (pChEMBL 8.050000190734863)
Descriptors: MW 407.5, ALogP 3.16, HBA 7, HBD 3, PSA 109.73, QED 0.6
Compound (SMILES): Cn1ncc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)ncnc21
InChIKey: VNVZPFIYWMQAIO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed by baculovirus in Sf21 insect cells measured after 10 mins in presence of [gamma-33P]ATP by scintillation counter method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 407.43, ALogP 4.09, HBA 8, HBD 2, PSA 119.99, QED 0.52
Compound (SMILES): Cc1ccc(Nc2nc(NCCO)c3ccccc3n2)cc1
InChIKey: GJTXWNCGKNQIFN-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Binding affinity to PGK1 (unknown origin) exogenously expressed in Escherichia coli assessed as dissociation constant by SPR analysis
Measurement: Kd = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 294.36, ALogP 3.09, HBA 5, HBD 3, PSA 70.07, QED 0.67
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N(C)C)cc23)CC1
InChIKey: PRJBXYRFMXTWEB-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 402.54, ALogP 4.97, HBA 5, HBD 0, PSA 41.49, QED 0.6
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CC3C(=O)N2CCOCC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: OGZMNVSWRDIAFY-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.51, ALogP 0.62, HBA 8, HBD 1, PSA 117.83, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(O)CNCCO)C(=O)CCC1
InChIKey: BGCMDTGXQZMFEJ-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 316.4, ALogP 1.41, HBA 5, HBD 3, PSA 74.49, QED 0.7
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccnc(F)c2)CC(C)(C)N1
InChIKey: JTLSZUGMKPAMFW-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 cYTA48P envelope glycoprotein gp120 infected in human TZM-b1 cells assessed as induction of conformational changes measured after 48 hrs
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 322.38, ALogP 1.58, HBA 4, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cc(-c2ccccc2)cs1
InChIKey: LYMQFBYHEPPDPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in CHO-RD-HGA16 cells co-expressing Galpha16 assessed as suppression of 100 nM CP55,940-induced calcium mobilization pre-incubated for 15 mins by Calcium 5 dye based FLIPR assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 328.82, ALogP 5.71, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(c3ccc(B(O)O)c(Cl)c3)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: HRDHNBASQAPPRC-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 556.81
Compound (SMILES): [2H]C([2H])(Cc1ccc(OCc2sc(-c3ccccc3)nc2C)cc1)C(=O)O
InChIKey: KXGLQKVHMXHXKL-XUWBISKJSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 353.44, ALogP 4.71, HBA 4, HBD 1, PSA 59.42, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCOCCOCCOCC2)cc1
InChIKey: WDMGFORRILPKQD-FQEVSTJZSA-N
Target: Aminoacyl tRNA synthase complex-interacting multifunctional protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13155
Assay: Inhibition of nanoluciferase-tagged AIMP2 DX2 isoform (unknown origin) expressed in human A549 cells measured after 4 hrs by luminescence assay
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.58, ALogP 1.58, HBA 6, HBD 1, PSA 94.17, QED 0.72
Compound (SMILES): COc1cc(-c2cnc3sc(NCC4CCOCC4)nn23)ccc1O
InChIKey: VDVPSDCTWWYJQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 2164 nM (pChEMBL 5.670000076293945)
Descriptors: MW 360.44, ALogP 3.01, HBA 8, HBD 2, PSA 80.91, QED 0.73
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc([C@@]34CCOC[C@@H]3C4)n2)cc1
InChIKey: OVQKXJGLDKVMMI-YCRPNKLZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 430.53, ALogP 2.51, HBA 6, HBD 2, PSA 110.28, QED 0.73
Compound (SMILES): CN1CCc2ccccc2[C@H]1C(=O)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1
InChIKey: ACKNLXUAODVKMJ-QAPCUYQASA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA (63 to 669 residues) preincubated for 15 mins using 50 mM glutamine as substrate by resorufin dye based assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 436.55, ALogP 2.19, HBA 9, HBD 2, PSA 99.17, QED 0.63
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c1
InChIKey: ASDUNIRPFAQIPX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 412.41, ALogP 4.17, HBA 5, HBD 1, PSA 71.44, QED 0.52
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)NCCNC4=O)c2)cc1
InChIKey: XALKLJOXMDTAJC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 463.56, ALogP 2.94, HBA 6, HBD 3, PSA 117.42, QED 0.54
Compound (SMILES): Br.COc1ccc2cc(-c3ccc(C4(OCCCO[N+](=O)[O-])CN(C)CCO4)cc3)ccc2c1
InChIKey: LLPRYWMYKYHUOD-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of SQS in rat liver microsomes assessed as reduction in [3H]FPP conversion to squalene preincubated for 10 mins followed by [3H]FPP addition and measured after 10 mins by scintillation counting method
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 452.51, ALogP 4.25, HBA 7, HBD 0, PSA 83.3, QED 0.27
Compound (SMILES): COC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIKey: LHHQNUHRLBOEAM-YHZQYDDPSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17 (unknown origin)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 412.53, ALogP 5.83, HBA 4, HBD 0, PSA 44.12, QED 0.5
Compound (SMILES): Cc1c(C(=O)N2CCNCC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ITDJFMQOJXTBAK-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 327.35, ALogP -0.44, HBA 7, HBD 2, PSA 100.32, QED 0.66
Compound (SMILES): COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCCC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)/C=C/CN(C)C)C4)cc3)C2)CC1
InChIKey: OVNRZDIJJMMESW-ICECFENASA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of fluorescent labeled tracer binding to Menin (unknown origin) after 1 hr by fluorescence polarization competitive binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 793.06, ALogP 4.63, HBA 9, HBD 1, PSA 105.74, QED 0.27
Compound (SMILES): COCCNc1ncc(C(C)Oc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)cn1
InChIKey: QOKLBERMSPOEIS-IDUWFGFVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 509.38, ALogP 3.81, HBA 9, HBD 2, PSA 113.88, QED 0.41
Compound (SMILES): O=C([C@H]1CCCCN1)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: FKKDALJRRYJPCE-GOSISDBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 2371 nM (pChEMBL 5.619999885559082)
Descriptors: MW 527.58, ALogP 1.78, HBA 10, HBD 1, PSA 104.54, QED 0.53
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@H](Nc5nccc(N6CCN(C)CC6)n5)CC4)cc3n2)cc1Cl
InChIKey: CPCKZXVVIDNXOS-MEMLXQNLSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 577.13, ALogP 5.05, HBA 10, HBD 2, PSA 92.08, QED 0.3
Compound (SMILES): CC(NC(N)=O)c1ccc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)nc3)oc2c1
InChIKey: LFGMRAFNOXGCKM-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q5SWU9
Assay: Inhibition of mouse His-tagged ACC1 expressed in baculovirus infected SF9 cells using acetyl-CoA as substrate incubated for 60 mins followed by substrate addition and measured after 30 mins Rapidfire-Mass spectrometry
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 444.49, ALogP 5.2, HBA 6, HBD 2, PSA 112.5, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: NBPMOFPYPKFAAE-IPLFIEEMSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 714.87, ALogP 5.92, HBA 6, HBD 3, PSA 165.66, QED 0.05
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN3CCCC3)CC2)n1
InChIKey: PFMFAYCQEJURNY-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 607.69, ALogP 1.54, HBA 12, HBD 0, PSA 122.05, QED 0.35
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(OCCCCNC(=O)c4cc5cccnc5[nH]4)ccc3OC[C@H]21
InChIKey: ODGRZYYSJPOCQE-ISKFKSNPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 464.57, ALogP 3.7, HBA 6, HBD 2, PSA 88.71, QED 0.47
Compound (SMILES): O=C(c1ccc(-c2nc3c(c(=O)[nH]2)CCC3)nc1)N1CCC(C(F)(F)F)CC1
InChIKey: PVGZXFYFRQWISN-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 392.38, ALogP 2.74, HBA 4, HBD 1, PSA 78.95, QED 0.85
Compound (SMILES): CCCS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)Cc4cc(C)[nH]n4)cc32)CC1
InChIKey: SJPSRKXKHIPAMR-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 592.79, ALogP 4.21, HBA 6, HBD 3, PSA 126.11, QED 0.24
Compound (SMILES): Cc1ccc(-c2cc3ncccc3c3cc(C(=O)NC4C5CC6CC(C5)CC4C6)nn23)cc1
InChIKey: ZGZCNLOSBJZUBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 436.56, ALogP 5.41, HBA 4, HBD 1, PSA 59.29, QED 0.47
Compound (SMILES): COC(=O)c1cnc(N2CCN(C(=O)c3ccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)cc3)CC2)nc1
InChIKey: VZSJUSIMBFSOKB-BKUYFWCQSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 513.51, ALogP 1.94, HBA 9, HBD 1, PSA 145.02, QED 0.4
Compound (SMILES): Oc1ccc([C@H]2CC[C@H](O)CC2)cc1
InChIKey: LSVLMFBVUQQWOQ-UMSPYCQHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human GST-tagged estrogen receptor beta ligand binding domain after 1 hr by TR-FRET assay
Measurement: EC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 192.26, ALogP 2.41, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JYOQCCFYSJPSLC-GJZGRUSLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction in prostaglandin production preincubated for 10 mins followed by arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 362.43, ALogP 2.2, HBA 4, HBD 2, PSA 95.94, QED 0.84
Compound (SMILES): Cc1ccc(-c2cc(S(=O)(=O)c3ccc(CN)s3)ccc2S(C)(=O)=O)cc1
InChIKey: XXZVBBLROONNEG-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 421.57, ALogP 3.42, HBA 6, HBD 1, PSA 94.3, QED 0.68
Compound (SMILES): O=C(N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)c5ccncc5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1ccncc1
InChIKey: KHZPPEBICACRIC-ONFDFNSZSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 935.15, ALogP 10.06, HBA 10, HBD 2, PSA 150.38, QED 0.12
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)C(=O)NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: RZKJOQAWHWBDFI-HKBQPEDESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-tagged Bid-BH3 peptide binding to Bcl2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 753.07, ALogP 5.85, HBA 8, HBD 2, PSA 132.8, QED 0.17
Compound (SMILES): N#CN1CCCC(NC(=O)Nc2cccc(Oc3ccccc3)c2)C1
InChIKey: MQCRFGXSNFOGHX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 336.4, ALogP 3.55, HBA 4, HBD 2, PSA 77.39, QED 0.84
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)F
InChIKey: YENNSFZGAPUOQB-XGCWNURASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 503.58, ALogP 5.81, HBA 3, HBD 1, PSA 31.5, QED 0.39
Compound (SMILES): Cc1c(C(=O)N2CCC(c3noc(C(F)(F)F)n3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ZOEJOYYWLOWEJZ-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 = 1 nM (pChEMBL 9)
Descriptors: MW 462.39, ALogP 1.94, HBA 9, HBD 1, PSA 127.21, QED 0.49
Compound (SMILES): CCCNS(=O)(=O)Nc1ncnc(OCCOc2cc(OC)ccc2Cl)c1-c1ncc(SC)cn1
InChIKey: TYLZGSIGPRVNQJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 541.06, ALogP 3.43, HBA 10, HBD 2, PSA 137.45, QED 0.24
Compound (SMILES): Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: VGGSIJADTSECMT-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 410.4, ALogP 1.07, HBA 6, HBD 1, PSA 87.12, QED 0.82
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc(C)cc1Oc1cccc(C(=N)N)c1
InChIKey: DNQMIYXBYHTHMW-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgprX1 expressed in HEK293 cells incubated for 2 mins by Fluo4AM dye based FLIPR assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 411.48, ALogP 3.88, HBA 5, HBD 3, PSA 114.5, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)CC1
InChIKey: LYVKZDQAUCGJSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 420.51, ALogP 3.64, HBA 5, HBD 2, PSA 97.55, QED 0.77
Compound (SMILES): CCOc1ccc(-c2cnc(NC(=O)NC)cc2Oc2c(F)cccc2F)cn1
InChIKey: VBTGCGZQBDFJSP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ and glucose 6-phosphate 4% human serum albumin by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 400.39, ALogP 4.36, HBA 5, HBD 2, PSA 85.37, QED 0.64
Compound (SMILES): COC(=O)C1(S(=O)(=O)c2ccc([C@@H](C)NC(=O)c3cc(-c4ccc(F)cc4)nn3C)cc2)CCOCC1
InChIKey: JVOIMKYJMOUWLK-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 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 7696 nM (pChEMBL 5.110000133514404)
Descriptors: MW 529.59, ALogP 3.21, HBA 8, HBD 1, PSA 116.59, QED 0.47
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CCOCC3)n([C@H]3CCCNC3)c2n1
InChIKey: DJJJSDVUVOIUKR-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 421.33, ALogP 3.14, HBA 5, HBD 2, PSA 82.17, QED 0.73
Compound (SMILES): NC[C@H](Oc1noc2ccc(-c3ccccc3Cl)nc12)c1ccccc1
InChIKey: XWGVTWYENODUFY-SFHVURJKSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK293 cells assessed as decrease in sodium current amplitude at -120 mV holding potential by Qpatch assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.82, ALogP 4.62, HBA 5, HBD 1, PSA 74.17, QED 0.56
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN3CCOCC3)CC2)n1
InChIKey: LJHYFOMCTGLXMK-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 623.69, ALogP 0.78, HBA 13, HBD 0, PSA 131.28, QED 0.33
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: HKLLQKJDGCIDLW-DLBZAZTESA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 407.5, ALogP 2.47, HBA 8, HBD 2, PSA 103.13, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCOC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@@H](C)C[C@H]3C(=O)O[C@H]2C)cc1
InChIKey: ILLIISVMWUDHLV-OTCXJVCRSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 809.87, ALogP 1.4, HBA 9, HBD 4, PSA 195.79, QED 0.31
Compound (SMILES): CCOP(=O)(OCC)C1(c2ccccc2)N=CC2C(=O)N(c3ccccc3Cl)C(=O)C21
InChIKey: QJJYVPRKXWLVCX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 460.85, ALogP 4.65, HBA 6, HBD 0, PSA 85.27, QED 0.44
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3ccncc3)c(O)cc2Br)C1=O
InChIKey: WTHKWCODZDGHTI-CHHVJCJISA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.27, ALogP 3.79, HBA 6, HBD 1, PSA 79.73, QED 0.76
Compound (SMILES): COc1cc(OCc2ccccc2OCc2ccccc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: BKEBBYLRQCHBCU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full-length human PAR4 expressed in HEK293 cells assessed as inhibition of AYPGKF-induced intracellular calcium mobilization preincubated for 30 mins followed by AYPGKF addition and measured by calcium indicator-based FLIPR assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 513.58, ALogP 6.38, HBA 9, HBD 0, PSA 80.25, QED 0.22
Compound (SMILES): Cn1c(N[C@@H]2C[C@H](c3ccccc3)CN(CCc3ccccc3)C2)nc2cc[nH]c2c1=O
InChIKey: CYAQNRXNBFHDQR-FCHUYYIVSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to human N-terminal His-tagged PCAF by isothermal titration calorimetry
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 427.55, ALogP 3.77, HBA 5, HBD 2, PSA 65.95, QED 0.49
Compound (SMILES): COc1cc(-c2ccnc(N3CCN(C(=O)Nc4ccc(OS(N)(=O)=O)cc4)CC3)n2)cc(OC)c1OC
InChIKey: KKMCJFBJMANXHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 544.59, ALogP 2.11, HBA 10, HBD 2, PSA 158.44, QED 0.43
Compound (SMILES): O=c1cc(NCCOc2ccccc2)[nH]c(=O)[nH]1
InChIKey: SWALQHRHHIWTDM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 3.12 nM (pChEMBL 8.510000228881836)
Descriptors: MW 247.25, ALogP 0.55, HBA 4, HBD 3, PSA 86.98, QED 0.67
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(C3(O)CCN(C(=O)N(C)C)CC3)ccc2n1
InChIKey: LFVDXGNIDWPRHJ-MRXNPFEDSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 501.55, ALogP 5.1, HBA 5, HBD 2, PSA 81.59, QED 0.52
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)cc1F
InChIKey: YZCJEEHEOKGKCU-QFIPXVFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 503.64, ALogP 4.15, HBA 4, HBD 3, PSA 104.37, QED 0.5
Compound (SMILES): Cc1ccc(-c2csc(Cn3nc(CC4OCCCO4)c4ccccc4c3=O)n2)cc1
InChIKey: AFPMVLVIYVAFSP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to AKT PH-domain (unknown origin) at 0.01 to 50 uM by SPR spectroscopy
Measurement: Kd = 66300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 433.53, ALogP 4.18, HBA 7, HBD 0, PSA 66.24, QED 0.47