lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)c5ccccc5)cc4)CC3)cc2)O1
InChIKey: IQHGTZZYPQNIJU-KAODMTDESA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 618.56, ALogP 7.24, HBA 6, HBD 1, PSA 63.27, QED 0.22
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C)C(=O)N[C@H](CCCCN)C(=O)NCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(N)=O
InChIKey: QENILVUXRIRSJG-CDSNNWPASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 2760.25
Compound (SMILES): O=C1/C(=C/c2cc(OCc3cnc(NCc4cccnc4)nc3)c(O)cc2Br)Sc2ncccc21
InChIKey: IQCLVQVSFXRJCV-UYOCIXKTSA-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 548.42, ALogP 5.26, HBA 9, HBD 2, PSA 110.12, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCc3sc(C(=O)NCC(O)CN4CCc5ccccc5C4)cc3C2)cc1
InChIKey: VBEGBQCJGDEECI-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 531.72, ALogP 4.39, HBA 5, HBD 2, PSA 72.88, QED 0.49
Compound (SMILES): COC1CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)C1
InChIKey: SUEXYYFYVQOBLN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 343.39, ALogP 0.61, HBA 6, HBD 1, PSA 93.11, QED 0.88
Compound (SMILES): CCCCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIKey: QZYMRJVVDVLWFH-WPFOTENUSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma2 receptor in rat liver membranes after 120 mins by scintillation counting method
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 452.47, ALogP 4.87, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): CCC[C@@H](NC(=O)c1ccc(-c2cccc(Cl)c2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIKey: ZKKMYACBBTWSLG-RUZDIDTESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ-R expressed in HEK293 cells assessed as inhibition of forskolin- stimulated cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 524.02, ALogP 7.52, HBA 3, HBD 3, PSA 95.08, QED 0.2
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc3n2)cc1Cl
InChIKey: ZTKAEMULMVIKTK-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 = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 474.95, ALogP 4.53, HBA 7, HBD 2, PSA 103.19, QED 0.52
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cccc(N5CCNCC5)c4n3)nnc21
InChIKey: QLBROIYTIICCKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.46, ALogP 1.58, HBA 9, HBD 1, PSA 83.71, QED 0.54
Compound (SMILES): CCS(=O)(=O)Oc1ccc(-c2ccc3occc3c2)cc1
InChIKey: JNPLQPJEILVOFS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant N-HA-tagged carbonic anhydrase 2 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after 30 mins by colorimetric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 302.35, ALogP 3.83, HBA 4, HBD 0, PSA 56.51, QED 0.69
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=C\c6cccc(F)c6)/C(=N\NC(=N)N)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: NBJZQURKOHHGJS-KJHAQDOSSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dual luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 616.87, ALogP 8.4, HBA 3, HBD 4, PSA 111.56, QED 0.12
Compound (SMILES): O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(O)c(Cl)c3)n2)c1)c1ccc(N2CCOCC2)c(C(F)(F)F)c1
InChIKey: GLMGJDNOYRMKOQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using MBP as substrate by [gamma-33P]-ATP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 620.03, ALogP 7.07, HBA 7, HBD 2, PSA 92.51, QED 0.21
Compound (SMILES): CCC(C)NC(=O)n1c(=O)oc2cc(C3CCN(C)CC3)ccc21
InChIKey: SUBRQGRISMLPPU-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 2095 nM (pChEMBL 5.679999828338623)
Descriptors: MW 331.42, ALogP 2.76, HBA 5, HBD 1, PSA 67.48, QED 0.94
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCc4cccnc4C3)c2C)n1
InChIKey: OWNUCOREVVIWBO-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 350.38, ALogP 1.17, HBA 6, HBD 1, PSA 96.77, QED 0.75
Compound (SMILES): O=C(O)c1cc(F)c(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)c(F)c1
InChIKey: RJPJLOMREPBOOT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo luciferase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 446.24, ALogP 6.14, HBA 3, HBD 1, PSA 59.3, QED 0.38
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C2\NC(=O)c3ccccc32)cc1
InChIKey: NESNIDDWICBBQX-MTJSOVHGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Fluor de Lys substrate by fluorescence assay relative to control
Measurement: IC50 = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 430.44, ALogP 3.06, HBA 4, HBD 4, PSA 113.32, QED 0.37
Compound (SMILES): CCCCN(c1nc2ccccc2o1)C(c1ccc(-c2ccccc2-c2nnn[nH]2)cc1)C1CC1
InChIKey: XJAWLCUWSGXKIE-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as reduction in chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by chemerin addition
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 464.57, ALogP 6.43, HBA 6, HBD 1, PSA 83.73, QED 0.27
Compound (SMILES): Cc1c(C(=O)N2CCNCC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: NXFYEHKWRMCCTB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 328.38, ALogP -0.2, HBA 6, HBD 2, PSA 95.91, QED 0.8
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)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(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C
InChIKey: MHOPMWJPRPOXSU-ONURGEQNSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2557.91
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(CNC(=O)OC)cc21
InChIKey: YODRIVQRGCWJCE-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 415.49, ALogP 4.2, HBA 5, HBD 2, PSA 76.38, QED 0.49
Compound (SMILES): Cc1c(C(=O)N2C3CCC2CN(c2ccc(Cl)cc2)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SHWNDLIZPFLQPC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 463.93, ALogP 2.66, HBA 7, HBD 1, PSA 91.53, QED 0.5
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N[C@@H]3CCC[C@H]3O)cc21
InChIKey: CZDDYCRNIGQCGV-ILBGXUMGSA-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 455.56, ALogP 3.98, HBA 5, HBD 3, PSA 87.38, QED 0.41
Compound (SMILES): CCCN(C)c1ccc2nc(C3CC3)nc(N3CCC(c4ccccc4OC)CC3)c2c1
InChIKey: UZLNDCSWMFJDMK-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 430.6, ALogP 5.75, HBA 5, HBD 0, PSA 41.49, QED 0.48
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N(CC(=O)O)CC(=O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O.O=C(O)C(F)(F)F
InChIKey: HWXHBSBXMCZYEP-UPWLLONGSA-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-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 643.69, ALogP 2.38, HBA 9, HBD 5, PSA 215.77, QED 0.05
Compound (SMILES): Cn1cc(-c2cc3nccnc3c(OCC3CNCCC3(F)F)n2)cn1
InChIKey: WFOLLQWDLJNOGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant SYK expressed in baculovirus using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 360.37, ALogP 2.05, HBA 7, HBD 1, PSA 77.75, QED 0.77
Compound (SMILES): COc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)C(c3ccccc3O)C2)cc1
InChIKey: OZFBJLOUNDTOPK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 preincubated for 10 mins followed by Mca-PLGL-Dpa-AR-NH2 substrate addition and measured for 5 mins by fluorescence assay
Measurement: IC50 = 16870 nM (pChEMBL 4.769999980926514)
Descriptors: MW 506.43, ALogP 6.64, HBA 6, HBD 1, PSA 57.95, QED 0.33
Compound (SMILES): Cc1ccccc1N1CCCN(C(=O)CSCc2c(C)noc2C)CC1
InChIKey: KMNOGSMBFPUBKK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human C4-2-PSA-rl cells incubated for 24 hrs in presence of androgen R1881 by dual-glo luciferase reporter gene assay
Measurement: EC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 373.52, ALogP 3.57, HBA 5, HBD 0, PSA 49.58, QED 0.8
Compound (SMILES): COc1ccc(-c2c(CC#N)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: VYVWJSOOXJREHM-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 432.48, ALogP 5.1, HBA 5, HBD 1, PSA 83.18, QED 0.42
Compound (SMILES): NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1cnc(CNC(=O)c2cc(-c3ccccc3)n[nH]2)s1
InChIKey: TYPZYDUSOCLHJB-SFHVURJKSA-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 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 494.62, ALogP 3.41, HBA 6, HBD 4, PSA 142.86, QED 0.34
Compound (SMILES): Cc1cc(O)ccc1-c1cccc(CNc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: CJTXBCFHJFHLFY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFA1 receptor (unknown origin) stably expressed in CHO cells assessed as increase in calcium flux by Fluo4-AM based FLIPR assay
Measurement: EC50 = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 381.4, ALogP 4.58, HBA 4, HBD 3, PSA 78.79, QED 0.56
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccc(F)cn3)c2=O)nn2c(C(=O)NC3CC3)cnc12
InChIKey: UXPCBBQMRQWAHP-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 434.44, ALogP 2.09, HBA 9, HBD 3, PSA 118.24, QED 0.43
Compound (SMILES): CC(c1c(F)cc2ncccc2c1F)n1cnc2ncc(-c3ccccc3)nc21
InChIKey: HBFPTPFSHAGLLJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 387.39, ALogP 4.93, HBA 5, HBD 0, PSA 56.49, QED 0.44
Compound (SMILES): Cl.OC1CC(NCCCc2ccccc2)CCc2ccccc21
InChIKey: PZQRHMUIQJIFKV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 295.43, ALogP 3.65, HBA 2, HBD 2, PSA 32.26, QED 0.65
Compound (SMILES): OCCSc1nc2ccccc2[nH]1
InChIKey: HFDPECWVRWDXHN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin)
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 194.26, ALogP 1.65, HBA 3, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): CNc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21
InChIKey: OUBWDYCSKLQOIT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldanamycin addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 455.53, ALogP 3.27, HBA 9, HBD 2, PSA 121.47, QED 0.41
Compound (SMILES): O=S(=O)(c1ccccc1)N1Cc2ccc(C3CCNCC3)cc2C1
InChIKey: OZXWMSRBQOMDKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 342.46, ALogP 2.86, HBA 3, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCN1[C@H](C)Cc2c(sc(NC(C)=O)c2-c2nc3cnccc3s2)[C@@H]1C
InChIKey: QDKJFSUDOMZIPK-MNOVXSKESA-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 386.55, ALogP 4.71, HBA 6, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CCNC2
InChIKey: FHWJHCIWQPIGEF-LBPRGKRZSA-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 482.6, ALogP 5.41, HBA 6, HBD 3, PSA 66.05, QED 0.42
Compound (SMILES): CONC(=O)CC(C)c1cc2c(N[C@H](C)c3cccc(C(F)(F)F)c3)nc(C)nc2cc1OC
InChIKey: FEGODTABPRQZKF-ARLHGKGLSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 476.5, ALogP 5.31, HBA 6, HBD 2, PSA 85.37, QED 0.43
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4c(c3)OCCO4)[nH]c2c1-c1ccccc1
InChIKey: HMXJWIKWLSGVPA-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK kinase domain expressed in insect cells incubated for 10 mins using MBP protein by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 3.44, HBA 5, HBD 1, PSA 68.62, QED 0.6
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3cccc(F)c3C)n2)s1
InChIKey: OLOBMXLQJQSDPF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells coexpressing Galpha15 assessed as increase in intracellular calcium flux in presence of mu opioid receptor antagonist naloxone and incubated for 1 hr measured for 90 secs at 1.5 sec interval by FLIPR assay
Measurement: EC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 319.43, ALogP 5.07, HBA 5, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(NS(=O)(=O)c2cccc(CCCCCCNC(=O)/C=C/c3cccnc3)c2)cc1
InChIKey: RWNCAXLSADJYJV-XMHGGMMESA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using NAM and PRPP as substrates incubated for 60 mins in presence of NMNAT1 measured at 5 mins interval for 30 mins by WST1 assay
Measurement: IC50 = 9.47 nM (pChEMBL 8.020000457763672)
Descriptors: MW 519.71, ALogP 6.11, HBA 4, HBD 2, PSA 88.16, QED 0.22
Compound (SMILES): Cc1cc(CNc2cccc(OC(C)(C)C(=O)O)c2)ccc1OCc1ccc(F)cc1
InChIKey: BLWYNXRQWCMOPF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in nonhuman mammalian cells assessed as increase in receptor transcriptional activity incubated for 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 423.48, ALogP 5.57, HBA 4, HBD 2, PSA 67.79, QED 0.47
Compound (SMILES): COc1ncc(-c2cc3c(c(C(=O)NC[C@H]4C[C@@H](C)O[C@@H](C)C4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: NUIXXPSLUJOFFR-ZSHCYNCHSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 489.59, ALogP 3.09, HBA 7, HBD 2, PSA 115.85, QED 0.61
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)N[C@H](C)C(=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)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)[C@@H](C)O
InChIKey: AIYOTMIEODTNRJ-LRFQMZIASA-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 = 8.11 nM (pChEMBL 8.09000015258789)
Descriptors: MW 2404.76
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HIOICWZYZDBHEL-ZLABENONSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1895.16
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(C(=O)N(C)C)cc3)cc(C(F)(F)F)c2)CC1
InChIKey: PUHLCSYYHFFWRX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 535.61, ALogP 6.38, HBA 4, HBD 2, PSA 82.11, QED 0.41
Compound (SMILES): COc1nccc(Cl)c1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: JPLSWHSGTJWKKE-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 498.92, ALogP 5.19, HBA 6, HBD 1, PSA 87.48, QED 0.5
Compound (SMILES): COCCNc1ncc(COc2cc(/C=C3\Sc4ncccc4C3=O)c(Br)cc2O)cn1
InChIKey: PBQYRXRQPZNFBY-UWVJOHFNSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 515.39, ALogP 4.31, HBA 9, HBD 2, PSA 106.46, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1cccc(C#Cc2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)c1.Cl.Cl
InChIKey: LZKLQGCQQDGODW-ARDORAJISA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 56200 nM (pChEMBL 4.25)
Descriptors: MW 672.75, ALogP 5.14, HBA 7, HBD 4, PSA 117.79, QED 0.18
Compound (SMILES): COc1ccccc1C(=O)N1CCN(CC(NCc2ccccn2)c2ccc(F)cc2)CC1
InChIKey: MONHWVMCOTWFHP-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.54, ALogP 3.52, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: QVNAGGGVYLRXHP-RKCRLKBVSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase expressed in Pichia pastoris X-33 cells using NleTDY-pNA as substrate assessed as cleavage of pNA at pH 7.2 and 298 K by spectrophotometry analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1575.84
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CCN(C[C@H]2CO2)C1
InChIKey: NPMROHQFXQYASJ-RXVVDRJESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) in the presence of ATP by caliper mobility shift assay
Measurement: IC50 = 89.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 427.51, ALogP 4.12, HBA 7, HBD 1, PSA 81.73, QED 0.47
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(CCC(N)=O)CC4)cc3n2)cc1Cl
InChIKey: WEPAWXDHVBBABS-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 = 4.54 nM (pChEMBL 8.34000015258789)
Descriptors: MW 443.94, ALogP 2.67, HBA 7, HBD 1, PSA 85.33, QED 0.6
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCCc2ccc3ccccc3c2)CCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: XLBKFKJOAZFVET-UXSDZZPMSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length human N-terminal TEV cleavage site NNMT (1 to 270 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL cells using nicotinamide as substrate preincubated for 10 mins in presence of AdoMet followed by substrate addition by fluorescence based SAHH-coupled assay
Measurement: Ki = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 549.63, ALogP 1.31, HBA 11, HBD 5, PSA 185.87, QED 0.17
Compound (SMILES): C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4cccc(C(F)(F)F)n4)cn3)CC2)n1
InChIKey: WHCDSAKYGJTFKA-QWHCGFSZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 (unknown origin) R132H mutant using alpha-KG as substrate after 60 mins in presence of NADPH by resazurin dye-based fluorescence assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 477.42, ALogP 3.86, HBA 8, HBD 1, PSA 98.06, QED 0.54
Compound (SMILES): CN(CC(F)(F)F)S(=O)(=O)NCc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: MCYCSSJHDPRHBZ-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged AAK1 kinase domain (31 to 396 residues) (unknown origin) expressed in Escherichia coli measured after 1.5 hrs by TR-FRET assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 481.5, ALogP 3.41, HBA 4, HBD 3, PSA 107.19, QED 0.46
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@H](C)N4CCC(C(C)(C)O)CC4)c2)COC3)cnc1OC
InChIKey: DHKNWWNHNHJFPH-IBGZPJMESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 563.72, ALogP 3.43, HBA 9, HBD 2, PSA 119.45, QED 0.4
Compound (SMILES): Nc1nc2c(-c3ccncc3F)ccnc2[nH]1
InChIKey: AYORLAGKWMLGEX-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant His-tagged MTH1 (unknown origin) expressed in Escherichia coli BL21(DE3) cells using dGTP as substrate incubated for 15 mins by malachite green dye based pyrophosphatase coupled colorimetric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 229.22, ALogP 1.74, HBA 4, HBD 2, PSA 80.48, QED 0.67
Compound (SMILES): Cc1[nH]c2c(C3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1
InChIKey: AORXTRJVKPFSIL-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 434.54, ALogP 6.26, HBA 4, HBD 1, PSA 63.05, QED 0.36
Compound (SMILES): O=C(O)c1cccc(-c2ccccc2C(=O)NCCCCCCCn2cc(-c3cccnc3)nn2)c1
InChIKey: RISXIPGADPIRON-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Inhibition of recombinant mouse wild-type NAMPT expressed in bacterial expression system using PRPP as substrate in presence of mouse NMNAT-3 measured for 1 hr by fluorescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 483.57, ALogP 5.09, HBA 6, HBD 2, PSA 110, QED 0.27
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2c1CCC2
InChIKey: LAKCHLAHCLGKEA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 532.67, ALogP 3.97, HBA 8, HBD 2, PSA 134.23, QED 0.47
Compound (SMILES): O=c1ccc2c(C(O)CNCCCc3ccccc3O)ccc(O)c2[nH]1
InChIKey: CNMYHJHYKKZBAK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 354.41, ALogP 2.2, HBA 5, HBD 5, PSA 105.58, QED 0.42
Compound (SMILES): Cc1c(C(=O)N2CCc3c(c(C(F)(F)F)nn3C)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: QGHIDCFMLHHTNC-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 446.39, ALogP 1.47, HBA 8, HBD 1, PSA 106.11, QED 0.5
Compound (SMILES): COc1cc(CCn2cnc3ccc(S(=O)(=O)N4CCCCC4)cc3c2=O)cc(OC)c1
InChIKey: FKHCMHKLPKGKCR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in recombinant HEK293 Tet-on cells assessed as inhibition of alpha-beta-methylene-ATP induced calcium release by fluo-4 dye based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 457.55, ALogP 2.83, HBA 7, HBD 0, PSA 90.73, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C/C=C1c2ccccc2-c2ccccc21
InChIKey: DAVRONXTELQQCO-VQHVLOKHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal 6x-His-tagged recombinant human SOS1 catalytic domain (residues 564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) by label-free microscale thermophoresis analysis
Measurement: Kd = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.37, ALogP 5.72, HBA 2, HBD 0, PSA 43.14, QED 0.36
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(CN2CCOCC2)cc1
InChIKey: XQYLLYLQHRANAI-NGYIUDBNSA-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 835.91, ALogP 3.84, HBA 12, HBD 5, PSA 243.35, QED 0.04
Compound (SMILES): COc1cccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)n1
InChIKey: ASJASJHUUADEDN-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6G7
Assay: Inhibition of Escherichia coli C-terminal His6-tagged ClpP expressed Escherichia coli SG1146a using Suc-LY-AMC as substrate preincubated for 10 mins followed by substrate addition and measured over 1 hr by fluorescence assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 504.48, ALogP 6.37, HBA 7, HBD 1, PSA 95.98, QED 0.25
Compound (SMILES): CS[C@@H]1CN[C@H](C(=O)N[C@H](C#N)Cc2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIKey: QZOKEGHUJKJWFT-ACRUOGEOSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of recombinant human DPPI using H-Gly-Arg-AFC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 390.51, ALogP 2.87, HBA 5, HBD 2, PSA 88.71, QED 0.79
Compound (SMILES): Cc1ncc(CNCCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)s1
InChIKey: PPRHFNQYICXCAJ-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 470.65, ALogP 3.95, HBA 9, HBD 3, PSA 91.83, QED 0.35
Compound (SMILES): Cc1ccn(-c2cc(C)c(F)c(C(=O)NNS(=O)(=O)c3ccccc3)c2)n1
InChIKey: YTAZYASFLLTLPW-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 388.42, ALogP 2.25, HBA 5, HBD 2, PSA 93.09, QED 0.66
Compound (SMILES): O=C(Nc1c[nH]c2ncc(-c3ccc(C(F)(F)F)cc3)cc12)c1cccnc1
InChIKey: GBCPVZGNZHLUSA-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of tracer 222 from GST-tagged recombinant human AAK1 catalytic domain (1 to 510 amino acids) expressed in insect cells shaken for 30 secs and incubated for 1 hr by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 382.35, ALogP 4.9, HBA 3, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): CN(C)CCCNc1ccn2ncc(-c3ccc4c(c3)OCO4)c2n1
InChIKey: DQYRQFLRDJTHQM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant N-Terminal GST-tagged human RET V804M mutant (658 to end residues) incubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 339.4, ALogP 2.49, HBA 7, HBD 1, PSA 63.92, QED 0.7
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)NC3CCCC3)c2C(C)C)n1
InChIKey: INJUATZBIMTKKQ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 329.4, ALogP 2.06, HBA 5, HBD 2, PSA 92.67, QED 0.9
Compound (SMILES): Nc1ncc(-c2cc(Cl)c(Nc3ccccc3C(=O)O)c(Cl)c2)cn1
InChIKey: QNPBTEVBOLFMIU-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation using 39nt-m6 A-ssDNA and 2OG incubated for 2 hrs by non-denaturing polyacrylamide electrophoresis method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 375.21, ALogP 4.47, HBA 5, HBD 3, PSA 101.13, QED 0.62
Compound (SMILES): C(=N/c1ccc(-c2nc3ccccc3o2)cc1)\c1ccccc1
InChIKey: BPFKQENQKSWMSP-KGENOOAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.35, ALogP 5.25, HBA 3, HBD 0, PSA 38.39, QED 0.48
Compound (SMILES): CC1(Nc2nc(-c3cncs3)nc3cnccc23)CC1
InChIKey: CQFCYQWHMLKFOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 283.36, ALogP 3.11, HBA 6, HBD 1, PSA 63.59, QED 0.8
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CCC3)c2)[nH]1
InChIKey: INQWDEQHGSDBDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 382.46, ALogP 4.74, HBA 4, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCCC(C(F)(F)F)C3)c2C)n1
InChIKey: AEXGQVGIARFTOD-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 = 10 nM (pChEMBL 8)
Descriptors: MW 369.35, ALogP 1.99, HBA 5, HBD 1, PSA 83.88, QED 0.88
Compound (SMILES): O=C1CC(NC(=O)c2sc3cccc(Cl)c3c2Cl)C(=O)N1
InChIKey: GQJDFUNHZMFVSN-UHFFFAOYSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Inhibition of MANT-uracil binding to wild-type Magnetospirillum gryphiswaldense CRBN isoform 4 by FRET assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.19, ALogP 2.35, HBA 4, HBD 2, PSA 75.27, QED 0.82
Compound (SMILES): Cc1cnc(NC(=O)CCCOc2ccc(CO)cc2)s1
InChIKey: KHQUOOYFOSJPFQ-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 306.39, ALogP 2.74, HBA 5, HBD 2, PSA 71.45, QED 0.77
Compound (SMILES): CC(C)Cn1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)cn1
InChIKey: KCFQAQXDEVLJKQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system by radiometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 341.42, ALogP 3.04, HBA 6, HBD 1, PSA 77.85, QED 0.77
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(CCCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: WDTNQVLDVIDALR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 877.95, ALogP 8.7, HBA 14, HBD 0, PSA 163.58, QED 0.05
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3ccc(O)cc3CN1CC2
InChIKey: NGOGJFCDUNGDRX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at D1 receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of SKF38393-induced cAMP accumulation measured after 30 mins
Measurement: IC50 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 311.38, ALogP 3.06, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): NC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccccc3)c3ccc(O)cc3)c3n1CCCC3)OCO2
InChIKey: DGHTZFILMXYOAS-LJAQVGFWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of wild-type BCL-2 (unknown origin) expressed in Escherichia coli BL21 cells using biotinylated BIMBH3 or BAXBH3 peptide by surface plasmon resonance assay
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 640.74, ALogP 6.43, HBA 7, HBD 2, PSA 110.26, QED 0.22
Compound (SMILES): O=S1(=O)NCCN1CCCNc1nonc1/C(=N/O)Nc1ccc(Br)c(F)c1
InChIKey: GAODIEFGNNRCNA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 478.3, ALogP 1.17, HBA 8, HBD 4, PSA 144.98, QED 0.15
Compound (SMILES): CCOc1cc(C(=O)O)cc(-c2ccc(C(=O)NCNC(=O)CCN(O)C=O)o2)c1
InChIKey: ZVUCDJYSVFEOKT-UHFFFAOYSA-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 419.39, ALogP 1.08, HBA 7, HBD 4, PSA 158.41, QED 0.18
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccc(-c4ccc(O[C@H]5CC[C@@H](CC(=O)O)CC5)nc4)nc3)nc2c1
InChIKey: ZSOYHMGKJFRGOK-MOBUCQHHSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 453.5, ALogP 4.97, HBA 6, HBD 2, PSA 124.78, QED 0.42
Compound (SMILES): CC(=O)C(=O)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: OEHFVHSZNIEBOM-QRFGZVGRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using AAPV-pNA as substrate preincubated for 15 mins followed by substrate addition and measured every 15 secs for 5 mins
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 439.55, ALogP 1.83, HBA 6, HBD 2, PSA 121.88, QED 0.56
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(C3C4=C(COC4)c4ncnc(N)c43)cc2OC)cn1
InChIKey: BHUPAPTXWSURSZ-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 445.48, ALogP 2.58, HBA 8, HBD 2, PSA 121.48, QED 0.59
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccc(C#N)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: FLCLKDRMVXBLHR-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 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 415.45, ALogP 3.52, HBA 5, HBD 2, PSA 104.87, QED 0.66
Compound (SMILES): CCOc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2cccc3c2OCCO3)cc(OCC)n1
InChIKey: HSMMCCLKJYRQBT-QIKUIUABSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 598.7, ALogP 5.05, HBA 10, HBD 1, PSA 119.19, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccc(Cl)cc2)cc1
InChIKey: ROPYUEWYRBFDOG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cells microsomes assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 55900 nM (pChEMBL 4.25)
Descriptors: MW 353.79, ALogP 1.06, HBA 4, HBD 3, PSA 118.36, QED 0.71