lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cccnc4)cc3s1)C[C@H](C)N[C@H]2C
InChIKey: YNHCXCDCYAPERJ-IRXDYDNUSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 521.71, ALogP 5.25, HBA 8, HBD 3, PSA 88.17, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(C3CCCCC3)o2)cc1C
InChIKey: RVGIUDMDHNOTOE-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 299.37, ALogP 3.99, HBA 4, HBD 1, PSA 68.02, QED 0.93
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4cc(C(=O)O)ccc4n3C)ccc21
InChIKey: VTAXFHATHOHPMA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4R assessed as inhibition of agonist-induced cAMP production by fluorescent cAMP tracer cAMP-d2 based FRET assay
Measurement: IC50 = 165.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 369.42, ALogP 5.07, HBA 4, HBD 1, PSA 60.05, QED 0.48
Compound (SMILES): O=C(/C=C/CN1CCCCC1)N1CCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIKey: AXQWIXVVPGGKLC-GQCTYLIASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in EGF-stimulated human KB cells preincubated for 1 hr followed by EGF stimulation measured after 6 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.99, ALogP 5.32, HBA 6, HBD 1, PSA 70.59, QED 0.48
Compound (SMILES): COc1ccc(-c2c(Nc3cnoc3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: AFAJRZABJIRTAA-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 475.51, ALogP 5.76, HBA 7, HBD 2, PSA 97.45, QED 0.32
Compound (SMILES): CCNCC(=O)NCc1cn(C2CCN([C@H]3CC[C@@H](C(C)C)CC3)CC2)c2ccccc12
InChIKey: ADBGQUWNDQPXSG-DKXQDJALSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 438.66, ALogP 4.72, HBA 4, HBD 2, PSA 49.3, QED 0.63
Compound (SMILES): C[C@H](N)C(=O)NCc1ccc(Oc2cc(Cl)cc(Cl)c2)cc1.Cl
InChIKey: ZOBVXCPBHIZKSK-PPHPATTJSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of full-length Halo-tagged human CARM1 (1 to 608 residues) expressed in 293-F cells using [3H]-SAM and biotinylated histone peptides by scintillation proximity based radiometric assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 339.22, ALogP 3.75, HBA 3, HBD 2, PSA 64.35, QED 0.87
Compound (SMILES): O=C1C=C(N[C@H](Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)C(=O)c2ccccc21
InChIKey: MCMMOOUOYHAVRD-JOCHJYFZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.44, ALogP 4.81, HBA 4, HBD 2, PSA 75.27, QED 0.55
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C(C)CCN(C(C)C)C2
InChIKey: KYJRFAADTXFPNH-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.58, ALogP 5.7, HBA 5, HBD 1, PSA 45.23, QED 0.61
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2cc1NC(=O)CC1CCSS1
InChIKey: FAGAHRRIHCAACY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Kinase assay: KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site directed ligand. The assay is performed by combining three components: DNA-tagged kinase; immobilized ligand; and a test compound. The ability of the test compound to compete with the immobilized ligand is measured via quantitative PCR of the DNA tag.For most assays, kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 phage and incubated with shaking at 32° C. until lysis. The lysates were centrifuged and filtered to remove cell debris. The remaining kinases were produced in HEK-293 cells and subsequently tagged with DNA for qPCR detection. Streptavidin-coated magnetic beads were treated with biotinylated small molecule ligands for 30 minutes at room temperature to generate affinity resins for kinase assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce nonspecific binding. Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). All reactions were performed in polystyrene 96-well plates in a final volume of 0.135 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.5 M non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 533.68, ALogP 6.67, HBA 9, HBD 2, PSA 98.26, QED 0.24
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)ccc1C(F)(F)F
InChIKey: JPRMYFIQLOBNQF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 496.44, ALogP 5.39, HBA 5, HBD 2, PSA 97.64, QED 0.37
Compound (SMILES): CC(=O)c1nnc([C@]23CCCC(C)(C)[C@@H]2CC(=O)C2=C3C(=O)C(=O)C(C(C)C)=C2)o1
InChIKey: SFLPAMLRGBKRND-QMHKHESXSA-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 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 410.47, ALogP 3.34, HBA 7, HBD 0, PSA 107.2, QED 0.43
Compound (SMILES): O=C(CCN1CCC(c2ccc(Cl)cc2)CC1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: SVPZHURNOAFCTI-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 538.14, ALogP 5.93, HBA 7, HBD 2, PSA 70.15, QED 0.32
Compound (SMILES): Cc1ncc(C(C)Oc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)cn1
InChIKey: IMPOBVSGUONPMD-BNCCVWRVSA-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 450.31, ALogP 4.06, HBA 7, HBD 1, PSA 92.62, QED 0.7
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)c2)c1
InChIKey: VJLGYEMMDVPWES-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 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 493.49, ALogP 4.3, HBA 7, HBD 2, PSA 101.29, QED 0.31
Compound (SMILES): CC(C)(CS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)N[C@H](C#N)CC(N)=O
InChIKey: LNVLVCQWLUXTPY-KRWDZBQOSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC as substrate measured for every 2 mins for 60 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 481.5, ALogP 3.06, HBA 5, HBD 2, PSA 130.12, QED 0.6
Compound (SMILES): Brc1ccc(-c2nnn3c2C2c4ccccc4CCN2Cc2ccccc2-3)cc1
InChIKey: AMKXSJPNKIFVBS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in erythrocytes (unknown origin) pre-incubated for 20 mins before acetylthiocholine substrate addition and measured over 30 mins by DTNB dye based spectrophotometry
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 443.35, ALogP 5.16, HBA 4, HBD 0, PSA 33.95, QED 0.41
Compound (SMILES): N#CC1=C2C3=CC=C(N4CCSCC4)C4=CC=CC(C2=NC1=O)C43
InChIKey: GESSOJAUHWSJSK-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl2 (unknown origin)
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 333.42, ALogP 2.4, HBA 4, HBD 0, PSA 56.46, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1)NO
InChIKey: KCNDGKHMAJRAPP-DHZHZOJOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa nuclear extract using Boc-Lys(acetyl)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 474.45, ALogP 0.47, HBA 9, HBD 3, PSA 174.77, QED 0.13
Compound (SMILES): CCCCCCCCC(=O)ON(C=O)[C@H](CC)[C@@H](CCCCC)C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1
InChIKey: UQAVYKYPXNXPSK-FQLXRVMXSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 693.77, ALogP 5.59, HBA 8, HBD 4, PSA 184.71, QED 0.04
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccc(I)o2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: LUUINHUULZHSSK-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 506.3, ALogP 3.84, HBA 5, HBD 2, PSA 94.22, QED 0.51
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CN(S(C)(=O)=O)CC2.O=C(O)C(F)(F)F
InChIKey: BUCVZLWFXPCNSQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins in presence of 300 uM IBMX by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 95600 nM (pChEMBL 4.019999980926514)
Descriptors: MW 481.57, ALogP 2.94, HBA 7, HBD 1, PSA 87.66, QED 0.68
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cccc(-c2cnc3cnccn23)c1
InChIKey: WLFWTWXIVBODGW-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain (440 to 876 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 500.52, ALogP 7.46, HBA 4, HBD 1, PSA 59.29, QED 0.27
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccccc5)cc4)c12)CCC3
InChIKey: RQEPFIDWMUPJRA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 383.46, ALogP 3.67, HBA 5, HBD 2, PSA 85.83, QED 0.56
Compound (SMILES): CC1CCc2c(sc3nc(-c4cccnc4)nc(N4CCN(C(C(N)=O)c5ccccc5)CC4)c23)C1
InChIKey: QAWHHEOBNCCSJP-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 in human H69AR cells preincubated for 30 mins followed by calcein-AM addition measured at 60 secs time interval by fluorescence assay
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 498.66, ALogP 4.23, HBA 7, HBD 1, PSA 88.24, QED 0.44
Compound (SMILES): C[C@@H]1C(=O)N(C)CCN1CCOc1ccc(C2CCN(c3ccc4nncn4n3)CC2)cc1
InChIKey: WHHAPUXBKBYIIK-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 449.56, ALogP 2.05, HBA 8, HBD 0, PSA 79.1, QED 0.57
Compound (SMILES): COc1ccc(C(=O)N2CCN(CCOc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: KLYKTFHJKMEFAD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 424.42, ALogP 3.43, HBA 5, HBD 0, PSA 51.24, QED 0.68
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(OCCCCNC(=O)c4cc5ccccc5[nH]4)ccc3OC[C@H]21
InChIKey: AROFXNYQCSFIME-AOYPEHQESA-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 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 463.58, ALogP 4.3, HBA 5, HBD 2, PSA 75.82, QED 0.46
Compound (SMILES): COc1cc(CNc2ccc(C(=N)N)cc2)ccc1OCc1cccnc1
InChIKey: WXRLDXPCDKOINV-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 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 362.43, ALogP 3.57, HBA 5, HBD 3, PSA 93.25, QED 0.42
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccc(Br)cc2)cc1
InChIKey: DUSPZYIRSWEGJH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 626.94, ALogP 6.48, HBA 4, HBD 3, PSA 111.73, QED 0.17
Compound (SMILES): O=C(CC1Cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCC(O)CC1
InChIKey: RQBPMAKNTTWCHY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 628.59, ALogP 5.61, HBA 5, HBD 1, PSA 87.15, QED 0.34
Compound (SMILES): Nc1ncc2cc(-c3c(Cl)cccc3-c3ccncc3)c(N3C[C@@H]4[C@@H](N)[C@@H]4C3)nc2n1
InChIKey: GXYOTELGQMRTLW-YRWFTTLQSA-N
Target: Biotin carboxylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: P37798
Assay: Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells using biotin as substrate by spectroscopic analysis
Measurement: IC50 <= 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 429.92, ALogP 3.38, HBA 7, HBD 2, PSA 106.84, QED 0.51
Compound (SMILES): CCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)nc1
InChIKey: DVRVUYFWIYIBNY-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 437.53, ALogP 2.32, HBA 6, HBD 2, PSA 118.28, QED 0.63
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2F)C1C1CCCCC1
InChIKey: RSRILZJTEBRNDS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 331.39, ALogP 3.83, HBA 3, HBD 1, PSA 57.61, QED 0.92
Compound (SMILES): CC(=O)O.NCc1cc(N2CCN(CC(=O)c3ccccc3)CC2)ncn1
InChIKey: HDZIGOLBODEINY-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 incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 311.39, ALogP 0.94, HBA 6, HBD 1, PSA 75.35, QED 0.83
Compound (SMILES): Cc1cn2c(cc(C)c3c(N)c(C(=O)NC4Cc5ccccc5C4)sc32)n1
InChIKey: QXMQOGZXBQTXFS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 AchR expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 376.49, ALogP 3.65, HBA 5, HBD 2, PSA 72.42, QED 0.56
Compound (SMILES): CCCOc1cc(C)c2c(c1)CC[C@@](C)(CC/C=C(\C)CC/C=C(\C)C(=O)O)O2
InChIKey: JXYNJRKTLXPWRO-CVZCJSSSSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in African green monkey COS7 cells assessed as increase in receptor transcriptional activity by luciferase reporter gene assay relative to WY-14643
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 400.56, ALogP 6.41, HBA 3, HBD 1, PSA 55.76, QED 0.36
Compound (SMILES): C[C@@](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)(C(N)=O)c1ccccc1
InChIKey: ZKFHXZCNNNQGFW-VPYPWEPUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease preincubated with protein for 15 mins followed by Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr substrate addition and measured by continuous fluorometric analysis
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 552.68, ALogP 0.18, HBA 6, HBD 8, PSA 218.31, QED 0.08
Compound (SMILES): Cc1cccc(-n2ccc(OC[C@@H](C)COc3ccccc3)cc2=O)c1
InChIKey: KIHWPJLHBQPIHX-SFHVURJKSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3R expressed in HEK cells harboring GIRK assessed as reduction in glutamate-induced thallium flux
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 349.43, ALogP 4.24, HBA 4, HBD 0, PSA 40.46, QED 0.64
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1.Cl
InChIKey: PWCTWFTWHAPRGE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length active 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/PDK1/MAPKAPK2/DOPS/DOPC/PtdIns(3,4,5)P3 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 489.58, ALogP 5.03, HBA 7, HBD 3, PSA 124.74, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: PZGBTYWDTQVOSK-URUKBCEASA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 4111.66
Compound (SMILES): COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(=O)CC2)cc1
InChIKey: ODCSKQOYUFEELP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of membrane bound human CA 12 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 359.41, ALogP 1.87, HBA 5, HBD 1, PSA 102.06, QED 0.9
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(SCC)c2)o1
InChIKey: VOERBSKIXTWAHC-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 461.58, ALogP 3.91, HBA 6, HBD 3, PSA 111.88, QED 0.1
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(P(=O)(OC)OC)CC4)nc3n2)cc1Cl
InChIKey: RQFQWJJXWZBXTO-UHFFFAOYSA-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 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 481.88, ALogP 3.59, HBA 9, HBD 0, PSA 90.66, QED 0.47
Compound (SMILES): COc1ccc(/N=N\c2ccc(F)c(C(=O)Nc3cnc4[nH]nc(OC)c4c3)c2F)cc1
InChIKey: OUUBNLFYTCOBBQ-RQZHXJHFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal GST/His6-tagged BRAF V600E mutant (Q417 to H766 residues) expressed in Sf9 insect cells using MEK1 as substrate measured after 1 hr using light irradiated compound at 365 nm for 45 mins by Western blot analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 438.39, ALogP 4.92, HBA 7, HBD 2, PSA 113.85, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC1(C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)Cc2ccccc2C1)C(C)C)C(C)C
InChIKey: GVGPPSUHVJXRHA-TULPISBUSA-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 = 3.04 nM (pChEMBL 8.520000457763672)
Descriptors: MW 2448.82
Compound (SMILES): COc1cc(OC)c(-c2cn3cc(NCCN)c(N4CCCC4)cc3n2)cc1Cl
InChIKey: QMBUTIZXAPGUEP-UHFFFAOYSA-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 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 415.93, ALogP 3.64, HBA 7, HBD 2, PSA 77.05, QED 0.61
Compound (SMILES): Clc1ccccc1-n1cc(CN2CCc3c([nH]c4ccccc34)C2)nn1
InChIKey: JKDSCLCWDOLPRY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human recombinant TRPV1 expressed in CHO-K1 cells co-expressing aequorin incubated for 2.5 mins in presence of ATP followed by capsaicin addition by luminescence assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 363.85, ALogP 3.96, HBA 4, HBD 1, PSA 49.74, QED 0.6
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(C3CCN(CC(=O)O)CC3)ccc2n1
InChIKey: BCGILTZVZXUZIR-OAHLLOKOSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 472.51, ALogP 5.39, HBA 5, HBD 2, PSA 78.35, QED 0.5
Compound (SMILES): Cc1c(C(=O)N2CCC(O)(C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: RIAQGPJEPOJLTL-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 410.36, ALogP 1.05, HBA 7, HBD 2, PSA 108.52, QED 0.66
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: GYEUUYCGWNESGO-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 2974 nM (pChEMBL 5.53000020980835)
Descriptors: MW 460.49, ALogP 3.7, HBA 6, HBD 3, PSA 95.59, QED 0.35
Compound (SMILES): c1ccc(Oc2ncccc2-c2nc3ccncc3s2)cc1
InChIKey: BEFVRNYCLDLVCZ-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), JC polyomavirus
UniProt: P03072
Assay: Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for 20 mins and measured after 120 to 180 mins by fluorescence based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 305.36, ALogP 4.55, HBA 5, HBD 0, PSA 47.9, QED 0.56
Compound (SMILES): Cn1ccc(NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(CCO)c3c2)n1
InChIKey: COUHZWIRJKFCHJ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 503.51, ALogP 3.58, HBA 7, HBD 3, PSA 105.2, QED 0.32
Compound (SMILES): O=C(NCc1cc[nH]n1)c1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1
InChIKey: LKPRUXIYSYBLQM-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 537.58, ALogP 5.22, HBA 6, HBD 3, PSA 120.83, QED 0.27
Compound (SMILES): CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCc4nnc(C)o4)CC[C@H]3[C@H]12
InChIKey: UJABFABSMJVZPP-OSFGXRAKSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human TGR5 expressed in CHO cells assessed as increase in cAMP accumulation after 30 mins by TR-FRET assay
Measurement: EC50 = 5.59 nM (pChEMBL 8.25)
Descriptors: MW 444.66, ALogP 5.59, HBA 5, HBD 1, PSA 68.38, QED 0.64
Compound (SMILES): Cc1cccnc1C(O)(c1ccc(F)cc1)c1nc2ccc(C(=O)NC[C@@H](C)O)cc2n1C
InChIKey: LHPMAQSABZZYGN-ZRTDVJLTSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 448.5, ALogP 2.81, HBA 6, HBD 3, PSA 100.27, QED 0.42
Compound (SMILES): CC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccc([N+](=O)[O-])cc1
InChIKey: UFDCMJCWKGSYHN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 377.36, ALogP 3.4, HBA 6, HBD 0, PSA 106.02, QED 0.4
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCC(NC(=O)OC(C)(C)C)CC3)cc2)n1
InChIKey: CKQJSHXHIDILAZ-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 using poly(rA)/oligo(dT)16 as template/primer measured after 40 mins by pico-green based spectrofluorometric analysis
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 554.7, ALogP 6.66, HBA 8, HBD 2, PSA 112.4, QED 0.3
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc3ncccc3c1)n2[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)F)cc2)[C@@H](O)[C@H]1O
InChIKey: BHBBUIVVUZKDTQ-PTGPVQHPSA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Covalent inhibition of HSP72-NBD (unknown origin) after 0.083 hrs nucleotide-derived FP probe displacement based by fluorescence polarization assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 609.6, ALogP 1.7, HBA 14, HBD 4, PSA 204.67, QED 0.15
Compound (SMILES): CC(C)c1cc(N2CC(N(C)C)C2)nc(N)n1
InChIKey: YPBPWSIJZRPMHU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human H3R expressed in HEK293T cells incubated for 2 hrs by microbeta scintillation counting analysis
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 235.34, ALogP 0.93, HBA 5, HBD 1, PSA 58.28, QED 0.84
Compound (SMILES): Cc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1-c1ccc(C#N)cc1
InChIKey: WOIKTTDWLUJGFM-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 461.6, ALogP 3.78, HBA 8, HBD 1, PSA 90.08, QED 0.62
Compound (SMILES): CCCN(CCc1c[nH]c2ccccc12)Cc1ccc(CCCNC(=O)/C=C/c2cccnc2)cc1
InChIKey: ZIZRULRPDLBBKC-FOCLMDBBSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using nicotinamide as substrate measured every 5 mins for 30 mins in presence of recombinant NMNAT1
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 480.66, ALogP 5.78, HBA 3, HBD 2, PSA 61.02, QED 0.19
Compound (SMILES): OCCCCN1CCCC[C@H]1c1nc(-c2ccc3ccccc3c2)no1
InChIKey: DPYAMLRMBWSHCC-IBGZPJMESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR transfected in HepG2 cells assessed as inhibition of CDCA-induced receptor transactivation by luciferase reporter assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 351.45, ALogP 4.19, HBA 5, HBD 1, PSA 62.39, QED 0.67
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(Cl)cc2)C[C@H](NCc2ccc(N3CCCC3)cc2)[C@H]1NC(C)=O
InChIKey: MEBIUOZVGXWDAU-OJDZSJEKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 by using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 = 31810 nM (pChEMBL 4.5)
Descriptors: MW 567.17, ALogP 5.12, HBA 5, HBD 3, PSA 82.7, QED 0.33
Compound (SMILES): CC(C)C(=O)N1N=CCC1c1ccccc1
InChIKey: GYEXJXFNDIJKJY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 216.28, ALogP 2.6, HBA 2, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): C/C=C/Cn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O
InChIKey: RJEMCUZKQLRUIS-SNAWJCMRSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Inhibition of recombinant His-tagged CECR2 (unknown origin) using biotinylated ligand incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 335.41, ALogP 3.27, HBA 3, HBD 1, PSA 58.1, QED 0.74
Compound (SMILES): C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccc(F)cc1
InChIKey: NNOURUCQGKSLJV-JTQLQIEISA-N
Target: SCN8A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 429.9, ALogP 5.05, HBA 5, HBD 2, PSA 71.09, QED 0.57
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](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C
InChIKey: LWBQJJIAECPFBE-BFCSSASTSA-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 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1731.04
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5nc([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)cc2-3)[nH]1)C(C)C
InChIKey: CBGSDAZMMLBVTP-NZOYNQROSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 804.95, ALogP 7.14, HBA 9, HBD 4, PSA 183.87, QED 0.12
Compound (SMILES): Nc1ncc(N2CCN(c3cccc(-c4ccccn4)c3)CC2)c(N)n1
InChIKey: PHMAETGQIBUYHS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 347.43, ALogP 2.03, HBA 7, HBD 2, PSA 97.19, QED 0.75
Compound (SMILES): O=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2ncccc12
InChIKey: QIFLEBFQNFAPSK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced YO PRO dye uptake preincubated for 20 mins followed by YO PRO dye and BzATP addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 338.79, ALogP 4.44, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cnc(N6CCN(C)CC6)nc5)CC4)cc3n2)cc1Cl
InChIKey: GXOCJWBIRCOZLD-UHFFFAOYSA-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 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 549.08, ALogP 3.54, HBA 10, HBD 0, PSA 74.5, QED 0.36
Compound (SMILES): COc1ccccc1NC(=O)C(Sc1cccc[n+]1[O-])c1ccccc1
InChIKey: HRNOJRMDEAFOQH-UHFFFAOYSA-N
Target: Phosphatidylcholine transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKL6
Assay: Inhibition of N-terminal His-tagged human PC-TP expressed in Escherichia coli using NBD-PC and donor and acceptor small unilamellar vesicles by fluorescence quench assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.44, ALogP 3.8, HBA 4, HBD 1, PSA 65.27, QED 0.41
Compound (SMILES): Nc1nc(-c2ccc3c(c2)OCO3)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: QBFYXESNHIORPZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 347.33, ALogP 1.86, HBA 8, HBD 1, PSA 96.67, QED 0.59
Compound (SMILES): COc1cc2c(cc1C(CN1CCCC1)c1ccc(-c3ccc(C(=O)NS(=O)(=O)c4ccc(C[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)cc1)OCO2
InChIKey: HYSLRLDMPFHJMB-RGQUUCBMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescein labelled Puma-BH3 peptide from human BCl2 expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 980.16, ALogP 8.4, HBA 12, HBD 1, PSA 140.78, QED 0.08
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(Cn3cc4c(=O)oc5ccccc5c4n3)CC2)cc1
InChIKey: GBPGUKZYQBSJJH-UHFFFAOYSA-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 diC8-PI(4,5)P2 as substrate incubated for 3 hrs in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 480.59, ALogP 3.4, HBA 7, HBD 0, PSA 88.65, QED 0.42
Compound (SMILES): C[C@H](NC(=O)c1c(C2CC2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIKey: HUVWABYNWHWQPH-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 458.44, ALogP 4.41, HBA 5, HBD 2, PSA 97.11, QED 0.55
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)cnc2ccc(-c3ccc(CS(C)(=O)=O)cc3)cc12
InChIKey: ATUPPYCMPHBNGW-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based fluorescence plate reader analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 439.58, ALogP 4.39, HBA 5, HBD 2, PSA 102.15, QED 0.51
Compound (SMILES): COc1cccc(Cn2nc(Br)c3c(NC(=O)c4csc5c(N)ncnc45)cccc32)n1
InChIKey: KYKURVSIVCWOHA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonist activity at recombinant human N-terminal His6-tagged FMS (538 to end residues) expressed in baculovirus infected Sf21 insect cells using IGF-R1tide as substrate in presence of [gamma-33P]-ATP or [gamma-32P]-ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 510.38, ALogP 4.09, HBA 9, HBD 2, PSA 120.84, QED 0.37
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(-c3ccc(Cl)cc3)c(C3CC3)nn12
InChIKey: WBFNRYDDHHZSME-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.83, ALogP 4.8, HBA 5, HBD 1, PSA 93.3, QED 0.39
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCCN(C)C)CC2)n1
InChIKey: RMJFKPZURQNXIZ-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 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 595.68, ALogP 1.4, HBA 12, HBD 0, PSA 122.05, QED 0.34
Compound (SMILES): O=C1COc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1c1ccc(Cl)cc1
InChIKey: KPIDGWGWXJVEHJ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 544.39, ALogP 6.05, HBA 5, HBD 1, PSA 88.6, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
InChIKey: QUAFYIJGNASVBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 648.6 nM (pChEMBL 6.190000057220459)
Descriptors: MW 408.48, ALogP 0.6, HBA 5, HBD 3, PSA 138.67, QED 0.61
Compound (SMILES): Clc1cccc(Nc2ncnc3sc4c(c23)CCN(Cc2ccccc2)C4)c1
InChIKey: BJYPRXWZUSVETQ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 406.94, ALogP 5.65, HBA 5, HBD 1, PSA 41.05, QED 0.48
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: BBVLPQZQYPLXCO-KKTKRUGRSA-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 >= 29746 nM (pChEMBL 4.5269999504089355)
Descriptors: MW 2514.05
Compound (SMILES): C=CCN1CC#CC[C@@H](NC(=O)[C@H](C)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)CCCC1
InChIKey: VUKCFEZGDZZWBB-SMKUEQBKSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of [125]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat heart membranes incubated for 60 mins
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 954.15, ALogP 1.5, HBA 9, HBD 10, PSA 278.53, QED 0.07
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(C)C2(CC2)CO3)ccc1-n1cnc(C)c1
InChIKey: HJOVHXDSQZWCLA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 378.44, ALogP 3.08, HBA 8, HBD 1, PSA 77.33, QED 0.75
Compound (SMILES): CCCCNC(=O)C#Cc1cc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)ccc1OC
InChIKey: QBSSMBQSBXGATC-LOSJGSFVSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) expressed in Escherichia coli BL21 incubated for 20 mins using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 475.63, ALogP 4.81, HBA 4, HBD 1, PSA 71, QED 0.28