lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3cc(Cl)ccc32)cc1
InChIKey: GBGUZOXTJDMNRI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 18860 nM (pChEMBL 4.71999979019165)
Descriptors: MW 449.89, ALogP 3.23, HBA 6, HBD 2, PSA 93.33, QED 0.35
Compound (SMILES): CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)NC3CCNCC3)cc2C(F)(F)F)nc2[nH]ccc12
InChIKey: ZMMHFLIPZWKVTI-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 = 347.5 nM (pChEMBL 6.460000038146973)
Descriptors: MW 571.54, ALogP 5.19, HBA 7, HBD 5, PSA 123.83, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)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](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: UBWYNXMLFQIMDK-QWCKWAQGSA-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 = 101 nM (pChEMBL 7)
Descriptors: MW 1816.06
Compound (SMILES): C=C(C)COc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1-n1ccnn1
InChIKey: SRYJBTURJYIKKO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate incubated for 15 mins followed by substrate addition and measured at 30 sec interval for 2 mins by spectrophotometrically
Measurement: IC50 = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 353.34, ALogP 1.67, HBA 7, HBD 2, PSA 122.99, QED 0.65
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)c1ccc2c(c1)CCC2
InChIKey: LXIFHRQYJXNBEP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human Gal4-DBD fused RXRgamma LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 281.36, ALogP 3.51, HBA 2, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3cccnc3)n2)n(C2CCCCC2)n1
InChIKey: HORUTYLJBUHTPR-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 1931 nM (pChEMBL 5.710000038146973)
Descriptors: MW 366.43, ALogP 2.38, HBA 8, HBD 1, PSA 103.41, QED 0.74
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)NCc4ccncc4)cc3)ncc2F)c1
InChIKey: OHVPFKANCJXONS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 7.36 nM (pChEMBL 8.130000114440918)
Descriptors: MW 575.7, ALogP 5.81, HBA 9, HBD 4, PSA 113.09, QED 0.09
Compound (SMILES): O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccccn1)CCO2
InChIKey: XQUOWYVEKSXNET-RYGJVYDSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation counting method
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 537.54, ALogP 4.65, HBA 7, HBD 1, PSA 97.31, QED 0.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CCCNC(=O)c1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AMRVVLGYSQKIMV-KMAVCZJNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinylated AVPF from N-terminal His tagged recombinant human XIAP-BIR3 Lys311His mutant expressed in Escherichia coli BL21(DE3) cells incubated for 8 hrs by DELFIA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 646.74, ALogP 0.15, HBA 8, HBD 5, PSA 196.87, QED 0.13
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(SCCO)cc1Cl
InChIKey: UYZHGPXBEKLXKD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 392.93, ALogP 2.13, HBA 5, HBD 3, PSA 109.49, QED 0.64
Compound (SMILES): COc1ccc2c(c1)/C(=C/C#N)C(=O)N2Cc1ccccc1
InChIKey: YQPZCELOXFHOOQ-DHDCSXOGSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.32, ALogP 3.15, HBA 3, HBD 0, PSA 53.33, QED 0.64
Compound (SMILES): OCCN(Cc1nc2c(OCC3CCCCC3)cccc2[nH]1)C1CCCCC1
InChIKey: UFERDZKGXGYYSL-UHFFFAOYSA-N
Target: Interleukin-5 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P21183
Assay: Inhibition of IL-5 receptor in mouse pro-B Y16 cells assessed as decrease in mIL-5 dependent cell proliferation after 48 hrs in presence of 3 units/ml mIL-5 by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.55, ALogP 4.65, HBA 4, HBD 2, PSA 61.38, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(C(=O)OCc3ccccc3)c3cc(C)ccc3n2)cc1
InChIKey: DATRDTNCAJTKOQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant N-terminal His-tagged DHODH (31 to 395 residues) expressed in Escherichia coli using DHO as substrate measured after 20 mins by DCPI dye-based assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 383.45, ALogP 5.58, HBA 4, HBD 0, PSA 48.42, QED 0.42
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(CNC(=O)c2cccc3c2cnn3-c2ccc(F)cc2)cc1
InChIKey: QEAKZOLOQFGMHY-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 466.54, ALogP 3.78, HBA 5, HBD 2, PSA 93.09, QED 0.43
Compound (SMILES): O=c1[nH]c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2c2ccccc12
InChIKey: AHDIDBJAIJEMNR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human His-tagged BRD4 bromodomain 1/2 (2 to 1362 residues) expressed in s9f insect cells using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Alpha screen assay
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 400.46, ALogP 4.64, HBA 3, HBD 2, PSA 79.03, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)NN(Cc2ccccc2)c2ccc(F)cc2)CC1
InChIKey: FKJFAUSZKZYNCF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 477.58, ALogP 3.88, HBA 5, HBD 2, PSA 60.08, QED 0.46
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)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](C)NC(=O)[C@H](CC(C)C)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: KXMRFNNJWDSNLX-VINTYNDQSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2360.77
Compound (SMILES): Cc1cccc(N(c2cc(Cl)nc(SCC(=O)O)n2)C(C)C)c1C
InChIKey: RLSYUMYWJBGGGT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human Gal4-fused RXRalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 365.89, ALogP 4.47, HBA 5, HBD 1, PSA 66.32, QED 0.46
Compound (SMILES): COc1ccc2[nH]cc(C3CCCN(CCCCn4c(=O)c(-c5ccc(C)cc5)c5n(c4=O)CCCC5)C3)c2c1
InChIKey: STIRPFQHXPILJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 540.71, ALogP 5.47, HBA 6, HBD 1, PSA 72.26, QED 0.3
Compound (SMILES): O=C(Nc1cccnc1)c1cc(C(F)(F)F)ccc1OCc1ccccc1
InChIKey: QDCGZGGBXYOTTN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant 6His-Tev-tagged LRRK2 (1326 to 2527) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-RLGRDKYKTLRQIRQGNTKQR-OH as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 372.35, ALogP 4.93, HBA 3, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCn2nc(-c3ccc(F)cn3)cc2C1
InChIKey: GICOGTDKLPJGSS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells assessed as L-glutamate-induced intracellular calcium mobilization incubated for 20 mins before L-glutamate addition
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 356.79, ALogP 3.39, HBA 4, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): COc1cc(CCNC(=O)C2CCN(Cc3ccccc3)CC2)cc(OC)c1OC
InChIKey: RAJQFQQZUNPQKP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using Butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.53, ALogP 3.28, HBA 5, HBD 1, PSA 60.03, QED 0.68
Compound (SMILES): C#CCCN(C)Cc1ccc(Br)cc1
InChIKey: HUGHNXGTQRXEFC-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 = 337000 nM (pChEMBL 3.4700000286102295)
Descriptors: MW 252.16, ALogP 2.9, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN(c1cccc(F)c1)c1nc(-c2ccccc2)nc2ccccc12
InChIKey: QTFMREGMWNPCDH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins followed by Hoechst 33342 addition by fluorescence assay
Measurement: IC50 = 3948 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.38, ALogP 5.2, HBA 3, HBD 0, PSA 29.02, QED 0.52
Compound (SMILES): CC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(OCCCN5CCCC5)cc4)n3)CC2)cc1
InChIKey: SVFQWNMUBYSIPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal His-tagged human JAK2 catalytic domain (826 to 1132 resiudes) expressed in baculovirus expression system using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 543.67, ALogP 4.64, HBA 8, HBD 2, PSA 102.93, QED 0.28
Compound (SMILES): CCCCCN(CCC)NC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F
InChIKey: ZRAIFIZTCMPNEE-CMBBICFISA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 7316 nM (pChEMBL 5.139999866485596)
Descriptors: MW 460.67, ALogP 5.76, HBA 3, HBD 3, PSA 60.16, QED 0.16
Compound (SMILES): NC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CF)O[C@@H]2S1
InChIKey: UKHGAZWRCYQCML-QZABAPFNSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 222.24, ALogP -1.17, HBA 6, HBD 3, PSA 88.07, QED 0.52
Compound (SMILES): Cc1ccc(N2CC[C@](O)(C(=O)NCc3cc(F)cc(Cl)c3)C2=O)cc1
InChIKey: IQGKHGMQRRTHCW-IBGZPJMESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and manganese as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 376.81, ALogP 2.57, HBA 3, HBD 2, PSA 69.64, QED 0.81
Compound (SMILES): COC(=O)C1CC(=O)N(c2cc(C)c(S(N)(=O)=O)cc2C)C1
InChIKey: GPAVHWNLQIBJCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 326.37, ALogP 0.48, HBA 5, HBD 1, PSA 106.77, QED 0.81
Compound (SMILES): C=CC(=O)N1CCN(c2nc(O[C@@H](C)CN(C)C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
InChIKey: AIOXZPSWYRPAGS-FQEVSTJZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation measured after 3 hrs by Western blot analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 516.65, ALogP 3.06, HBA 8, HBD 1, PSA 85.27, QED 0.48
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccccc2-c2cccc3c(c[nH]c23)C[C@@H]1C(N)=O
InChIKey: NAGIMKJAUDLRFH-XHPANXIASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by ELISA
Measurement: IC50 = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 794.87, ALogP -0.13, HBA 8, HBD 10, PSA 294.79, QED 0.06
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1NC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIKey: ARAZWGAZTSHNHP-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 555.6, ALogP 5.4, HBA 5, HBD 3, PSA 119.11, QED 0.33
Compound (SMILES): CCCCCCc1ccc(COc2cccc(C(=O)NO)c2)cc1
InChIKey: KNYDSGICZDSSGT-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human Huh7 cell derived acid sphingomyelinase using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 327.42, ALogP 4.51, HBA 3, HBD 2, PSA 58.56, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)C(=O)NCc1ccc(F)cc1
InChIKey: CSSOHNMOVPYXEP-UNVCSADESA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteosome beta 1 purified from human HCT116 cells using Z-LLE-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 628.79, ALogP 4.21, HBA 6, HBD 5, PSA 145.86, QED 0.18
Compound (SMILES): C#CCNC1CCc2c(NCc3ccccc3)cccc21
InChIKey: RNNFWHVASOWEQY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 15 mins by Amplex red reagent/horseradish peroxidase coupled fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 276.38, ALogP 3.51, HBA 2, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): CCC(=O)c1ccc(OCCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: UGFDBCBSOFMKGV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length recombinant human H3R expressed in HEK293 cell membranes after 90 mins by beta scintillation counting method
Measurement: Ki = 1444 nM (pChEMBL 5.840000152587891)
Descriptors: MW 367.49, ALogP 3.66, HBA 5, HBD 0, PSA 45.67, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3ccc(Cl)c(Cl)c3)no2)cc1
InChIKey: YCGMEZVEVRPJRQ-AWNIVKPZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Activation of mushroom tyrosinase using L-tyrosine as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by ELISA
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 450.32, ALogP 7.12, HBA 4, HBD 0, PSA 52.33, QED 0.22
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2csc(NC3CCCCC3)n2)s1
InChIKey: QJYUHPGRNQQGGG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length His6-tagged PI4KIII beta expressed in Sf9 cells incubated for 0 mins in presence of [gamma-33P ATP] by scintillation counting method
Measurement: IC50 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 336.49, ALogP 4.28, HBA 6, HBD 2, PSA 66.91, QED 0.87
Compound (SMILES): Clc1ccc(CO/N=C/c2c(-c3ccc4ccccc4c3)nc3occn23)cc1Cl
InChIKey: UAKNSRDQWPLPHH-LGJNPRDNSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 436.3, ALogP 6.61, HBA 5, HBD 0, PSA 52.03, QED 0.23
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2cnnc2[C@H]1c1ccccc1
InChIKey: BMAAJBBKZDCAKZ-MRXNPFEDSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization incubated for 30 mins measured after 180 seconds by calcium-4 dye based FLIPR assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 406.8, ALogP 4.2, HBA 4, HBD 0, PSA 51.02, QED 0.64
Compound (SMILES): Cc1cc(C)n2nc(CC(=O)N3c4nc5ccccc5n4CC3(C)C)nc2n1
InChIKey: NNWOLFILZSRDHO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using cAMP as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by HTRF detection assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 375.44, ALogP 2.46, HBA 7, HBD 0, PSA 81.21, QED 0.54
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: XRILCFTWUCUKJR-INFSMZHSSA-N
Target: Interferon regulatory factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14653
Assay: Induction of IRF3 pathway in STING knockout human THP1 cells measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)nc1n2CCCN1Cc1ccc(OC)cc1
InChIKey: LTFLEUHTALBPHC-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 461.57, ALogP 1.96, HBA 9, HBD 1, PSA 94.44, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCCC2)ccc1C(F)(F)F
InChIKey: SUGZGJPNARHPMK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of CatL-activated recombinant human C-terminal His10-tagged cathepsin C (25 to 463 residues) expressed in mouse myeloma cells using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 610.68, ALogP 6.51, HBA 8, HBD 2, PSA 82.2, QED 0.27
Compound (SMILES): Clc1cnc(NC2CCCCC2)nc1-c1c[nH]c2cccnc12
InChIKey: NZDHMGOJDIRDGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) after 4 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 327.82, ALogP 4.42, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): CCC1C(=O)N(C)c2cnc(Nc3cc(F)c(C(=O)NC4CCCC4)cc3OCCO)nc2N1C1CCCC1
InChIKey: OSCRFGZIFNWYIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human His-tagged PLK1 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 7.28 nM (pChEMBL 8.140000343322754)
Descriptors: MW 540.64, ALogP 3.91, HBA 8, HBD 3, PSA 119.92, QED 0.44
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cccc(-c2ccccc2)n1
InChIKey: JVNJLHONXPOMRP-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 353.4, ALogP 2.37, HBA 4, HBD 2, PSA 88.16, QED 0.69
Compound (SMILES): CCOC(=O)CN(C)C(=O)[S-].[Na+]
InChIKey: REUXDXOFXVYWHT-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 177.22, ALogP 0.53, HBA 3, HBD 1, PSA 46.61, QED 0.51
Compound (SMILES): CCOCCn1c(C)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIKey: AZUOXDNQPQTUAT-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 331.8, ALogP 3.16, HBA 5, HBD 0, PSA 48.53, QED 0.67
Compound (SMILES): O=C(O)c1ccc(-c2ccc(/C=C3/NC(=O)N(Cc4ccccc4F)C3=O)o2)cc1
InChIKey: BACDMNWGHOEOCU-WOJGMQOQSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-32P-labeled N14Y DNA substrate incubated for 15 mins by PAGE analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 406.37, ALogP 3.88, HBA 4, HBD 2, PSA 99.85, QED 0.49
Compound (SMILES): N#Cc1ccc(Cl)cc1NC(=O)COC(=O)CCCc1c[nH]c2ccccc12
InChIKey: FEDFCVOUPSSOHC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA kinase domain (441-796 residues) expressed in baculovirus expression system incubated with enzyme/ATP mixture for 20 mins by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.85, ALogP 4.2, HBA 4, HBD 2, PSA 94.98, QED 0.59
Compound (SMILES): O=C(NCCNC/C=C/c1ccc(-c2cccnc2)cc1)c1cccc2cnccc12
InChIKey: GXJDUVIUIYKTQV-DUXPYHPUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.51, ALogP 4.33, HBA 4, HBD 2, PSA 66.91, QED 0.43
Compound (SMILES): COc1ccc(F)cc1C(C)Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N
InChIKey: KWESEOYSTBXZIE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant N-terminal hexahistidine tagged JAK1 JH1 catalytic domain (854 to 1154 residues) expressed in baculovirus infected Sf9 cells using Tyr6 peptide as substrate incubated for 30 secs under shaking condition measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 1796 nM (pChEMBL 5.75)
Descriptors: MW 411.48, ALogP 3.74, HBA 7, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): CC(=O)Nc1c(C#N)cnn1-c1ccc(S(=O)(=O)NC(C)=O)cc1
InChIKey: NHYPPBCIAHGQDU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition for 30 secs and measured after 1 hr by microplate reader based enzyme immunoassay
Measurement: IC50 = 878.8 nM (pChEMBL 6.059999942779541)
Descriptors: MW 347.36, ALogP 0.53, HBA 7, HBD 2, PSA 133.95, QED 0.83
Compound (SMILES): Cc1ccc2oc(/C=C/C=C/c3ccncc3)nc2c1
InChIKey: OGJMUAMXSPQQDP-ZUVMSYQZSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-synuclein aggregation (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 3 days by thioflavin T fluorescence assay
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 262.31, ALogP 4.26, HBA 3, HBD 0, PSA 38.92, QED 0.66
Compound (SMILES): Cc1ccc(-c2csc(Cn3nc(CC4CN=CCO4)c4ccccc4c3=O)n2)cc1
InChIKey: RRTFTCWBSZFCFT-UHFFFAOYSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to CNKSR1 PH-domain (unknown origin) by SPR spectroscopy
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 430.53, ALogP 3.89, HBA 7, HBD 0, PSA 69.37, QED 0.48
Compound (SMILES): O=C(c1ccc(O)cc1)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: PGBSZCAQMLYNDJ-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 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 325.36, ALogP 2.83, HBA 4, HBD 2, PSA 77.84, QED 0.85
Compound (SMILES): Cc1c(Cc2nsc(=O)o2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12
InChIKey: HCCIFUFGGXYTCH-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S proteasome beta 5i
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 391.4, ALogP 4.52, HBA 7, HBD 0, PSA 86.45, QED 0.42
Compound (SMILES): COc1ccc2nc(N(C)C(=O)Cc3ccc(-c4ccncc4)cc3)sc2c1
InChIKey: ZDSOEKYYIPFMBC-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of PORCN in mouse Leydig cells overexpressing Wnt3A co-cultured with TM3 cells transfected with Wnt-luciferase gene after 24 hrs by luminescence assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 389.48, ALogP 4.57, HBA 5, HBD 0, PSA 55.32, QED 0.5
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: FEJZVGPREBSBIT-UCHKMINESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as reduction in IL17A production incubated for 1 hr before CD3 and CD28 stimulation for 20 hrs by AlphaLISA method
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 653.59, ALogP 6.22, HBA 4, HBD 1, PSA 91.75, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](OCCCCc2ccc(O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: FRGZKEIJBFEUMT-IBEHDNSVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using TBC as substrate by spectrophotometric method
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 344.36, ALogP -0.76, HBA 8, HBD 6, PSA 139.84, QED 0.35
Compound (SMILES): Nc1nc2[nH]c(CCCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3F)cc2c(=O)[nH]1
InChIKey: JWZBILLJZHUAOY-LBPRGKRZSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.49, ALogP 1.65, HBA 7, HBD 6, PSA 191.26, QED 0.22
Compound (SMILES): COc1ccc(C2=NN(C3CN(C(=O)CN4C(=O)CC5(CCCCC5)CC4=O)C3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: PRXHKALDWKQKHD-XZOQPEGZSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 562.67, ALogP 3.14, HBA 7, HBD 0, PSA 108.82, QED 0.39
Compound (SMILES): COc1ccc(C(F)(F)F)cc1CO[C@@H]1[C@@H](C(C)(C)C)[C@H](C(=O)O)N(C(=O)C2CCCCC2)[C@@H]1c1ccccc1
InChIKey: WREYIHKXCVYUNM-FICKONGGSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells measured after 18 to 24 hrs by HRP based luminescence assay
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 561.64, ALogP 6.88, HBA 4, HBD 1, PSA 76.07, QED 0.4
Compound (SMILES): C#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: YISZHDITJYOGDL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Competitive inhibition of TBK1 (unknown origin) upto 1 uM in presence of ATP by single point screening assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 413.48, ALogP 3.09, HBA 6, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): COc1ccc(CNc2cc(N)nc3ccccc23)cc1
InChIKey: CGGVCRXPHRDAET-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 243000 nM (pChEMBL 3.609999895095825)
Descriptors: MW 279.34, ALogP 3.44, HBA 4, HBD 2, PSA 60.17, QED 0.77
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: JBNBUAOVEXTUNO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR T790M/L858R double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T (4:1) as substrate after 30 mins by Z-LYTE assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 537.61, ALogP 4.34, HBA 9, HBD 3, PSA 111.72, QED 0.23
Compound (SMILES): CNc1ncc(COc2cc(/C=C3\Sc4ncccc4C3=O)c(Br)cc2O)cn1
InChIKey: JGRLDIAGVDHAQP-FMQZQXMHSA-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 6.301000118255615)
Descriptors: MW 471.34, ALogP 4.29, HBA 8, HBD 2, PSA 97.23, QED 0.53
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1cc(-c2ccsc2)ccc1C(=O)O
InChIKey: CRNAGDLASOAXHT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD43
Assay: Inhibition of Flag-tagged TRPM4 (unknown origin) expressed in HEK293 cells assessed as reduction in intracellular Na+ influx after 45 mins by ANG2 dye-based fluorescence assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 387.84, ALogP 4.78, HBA 4, HBD 2, PSA 75.63, QED 0.64
Compound (SMILES): Cc1c(-c2ccc(C(F)(F)F)cc2Cl)ccc2c1cnn2C(CC(C)C)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: WYRIIMGNBVVZIU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at full length human recombinant GCGR transfected in HEK293 cells assessed as inhibition of glucagon-stimulated cAMP by by LANCE assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 572.03, ALogP 7.52, HBA 4, HBD 2, PSA 84.22, QED 0.22
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc(Cl)cc2)c2cccnc12
InChIKey: PRURIOCGRJUOQR-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 332.81, ALogP 3.93, HBA 3, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(OCCCCNC(=O)c4cc5ccccc5o4)ccc3OC[C@H]21
InChIKey: ISOJUHYODLHLNP-ATIYNZHBSA-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 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 464.56, ALogP 4.57, HBA 6, HBD 1, PSA 73.17, QED 0.47
Compound (SMILES): Cl.NCc1cc(=O)c2cc(-c3cn(CCO)nn3)ccc2o1
InChIKey: CDCOVKXOEYTPED-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 286.29, ALogP 0.5, HBA 7, HBD 2, PSA 107.17, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCC2)ccc1C
InChIKey: JAHBFOVLZZJYDG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of CatL-activated recombinant human C-terminal His10-tagged cathepsin C (25 to 463 residues) expressed in mouse myeloma cells using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 542.68, ALogP 5.41, HBA 8, HBD 2, PSA 82.2, QED 0.35
Compound (SMILES): OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](Nc2cccc(Cl)c2)[C@H]1O
InChIKey: FKUBEGFGZGNZHU-DISONHOPSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity at recombinant human Galectin 1 expressed in Escherichia coli BL21 incubated for 5 mins by fluorescence anisotropy assay
Measurement: Kd = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 450.77, ALogP 3.66, HBA 6, HBD 4, PSA 81.95, QED 0.56
Compound (SMILES): Cc1nn(-c2ccc(F)cn2)cc1C(=O)Nc1nc(C2CCC2)c(CCN2CCCCC2)s1.Cl.Cl
InChIKey: MQLIWQBORGMEKD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in HEK293 cells assessed as reduction in Ca2+ influx incubated for 30 mins by Fluo4-AM dye based
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 468.6, ALogP 4.72, HBA 7, HBD 1, PSA 75.94, QED 0.54
Compound (SMILES): N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@H]2O)cc1
InChIKey: NTIXBZBCZHBVGW-HOTGVXAUSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in HEK cells assessed as inhibition of GSK634775-induced calcium immobilization pre-incubated for 10 mins followed by agonist addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 413.28, ALogP 2.68, HBA 5, HBD 1, PSA 90.63, QED 0.83
Compound (SMILES): COc1c(F)ccc(F)c1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: NOTYHEJJNQCQRQ-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 499.46, ALogP 5.42, HBA 5, HBD 1, PSA 74.59, QED 0.46
Compound (SMILES): COc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2n1
InChIKey: TYCXLEVZLYBHBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 432.4, ALogP 3.95, HBA 6, HBD 0, PSA 77.44, QED 0.62
Compound (SMILES): CC1(C)N=C(C2CCCCC2)c2ccc(C#N)cc2N(c2ccc(NCCNC3CCOCC3)cc2)C1=O
InChIKey: SOYFWNNFRLABJC-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at human PTHR1 expressed in CHOK1 cells co-expressing Gs/Gq assessed as reduction in human PTH (1 to 34 residues)-induced cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 513.69, ALogP 5.57, HBA 6, HBD 2, PSA 89.75, QED 0.47
Compound (SMILES): CC(=O)N1CCCC(NC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIKey: LMTJCDVVVWIRJI-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 519.61, ALogP 4.67, HBA 7, HBD 2, PSA 105.04, QED 0.35
Compound (SMILES): COc1cc(OCc2cccc(COc3ccccc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: DIUDKYJDPZCHDE-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): CC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)cc1
InChIKey: TYHOSIAPIOFHKD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR-2 expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 397.89, ALogP 5.05, HBA 6, HBD 1, PSA 71.95, QED 0.34
Compound (SMILES): CCCN(CCc1ccc(NC(=O)CCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)cc1)C1CCc2c(O)cccc2C1
InChIKey: UKWWEYXNSCXUAW-RZXSSXJESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2R
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1371.95
Compound (SMILES): COc1ccccc1CN1CCC(CNCc2ccccc2)CC1
InChIKey: INCIFYYFHUQREC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 324.47, ALogP 3.7, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): O=C1c2ccccc2C(Cc2ccnnc2)(Cc2c(F)cncc2F)c2ccccc21
InChIKey: TULGAOOGTOFKPH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG in human HEK293 cells incubated for 1 hr by thallium flux assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 413.43, ALogP 4.47, HBA 4, HBD 0, PSA 55.74, QED 0.5
Compound (SMILES): CCn1nc(C(C)C)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(F)c2)cs1
InChIKey: DIXGQSOZDFEDOS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 410.52, ALogP 5.53, HBA 7, HBD 1, PSA 60.56, QED 0.45
Compound (SMILES): COc1cc2ncnc(N3CCOCC3)c2cc1OC
InChIKey: VTCPRXWGGFBZQR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 275.31, ALogP 1.48, HBA 6, HBD 0, PSA 56.71, QED 0.85
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(CC=C)Cc2cc(Cl)ccc2OC)cc1
InChIKey: BDOMMIWAWYWOGC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as inhibition of LPS and ATP-induced IL-1beta production pre-stimulated with LPS for 4.5 hrs before compound addition with ATP for 30 mins by ELISA
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 432.97, ALogP 3.49, HBA 4, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): Cc1cc(O)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C(=O)O)CC2
InChIKey: BCORXIGZWZRPBY-IOABHXFUSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at His-tagged PXR-LBD/SRC-1p (unknown origin) expressed in Escherichia coli BL21(DE3) by coactivator recruitment based Alpha-screen assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 432.65, ALogP 7.29, HBA 3, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): O=C(Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12)c1cccc2ccccc12
InChIKey: HLZSMXZRSBTUPC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant human A1 adenosine receptor expressed in CHO cell membranes measured after 120 mins by topcount scintillation counting method
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 513.56, ALogP 5.77, HBA 8, HBD 1, PSA 103.14, QED 0.29
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CC[C@H](c3cccc(Cl)c3)OC1=O)c1nc-2c(Cl)[nH]1
InChIKey: ULWKYELGIIBTGV-GJPQJNHISA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of activated human coagulation factor 11 using pyroGlu-Pro-Arg-pNA as substrate incubated for 10 to 120 mins by spectrofluorometric method
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 584.46, ALogP 6.87, HBA 6, HBD 3, PSA 125.65, QED 0.29
Compound (SMILES): N#Cc1ccc(-c2cc(NC(=O)[C@H]3CN(C#N)CCO3)ncn2)cc1
InChIKey: MRQLULRSIAOSIA-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 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 0.05 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 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. 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 540 nm; λ Emission 590 nm.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 334.34, ALogP 1.14, HBA 7, HBD 1, PSA 114.93, QED 0.84
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: WXJMZFCCFPSPDN-SXJANQODSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 753.12, ALogP 9.94, HBA 5, HBD 3, PSA 121.8, QED 0.09
Compound (SMILES): CC1(Oc2ccc(Cl)cc2)CCN(CCOc2ccccc2)CC1
InChIKey: IVTDCEWSHSHIRQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at dopamine D2long receptor (unknown origin) assessed as increased in cAMP accumulation
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 345.87, ALogP 4.65, HBA 3, HBD 0, PSA 21.7, QED 0.76