lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(OC)nc(C)n3)CC2)c2cc[nH]c2c1=O
InChIKey: DKDFRNZFAZHONL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged BRD9 (unknown origin) expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 436.52, ALogP 2.36, HBA 7, HBD 1, PSA 96.35, QED 0.6
Compound (SMILES): C=CC(=O)N1CCC(OCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)C1
InChIKey: DSFNDCSGZPQFHC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2-Dependent Cell Growth: The cell-based effects of FGFR inhibitors were determined by measuring inhibition of FGFR-dependent cell line growth. The cell lines SNU-16 was used for these assays. SNU-16 cells were seeded in a 96-well plate at 5,000 cells per well in RPMI 1640 high glucose medium with 10% fetal bovine serum (FBS. Cells were incubated at 37° C. for 24 hrs. in 5% CO2. Compound dilutions were added to cells starting at a concentration of 30 uM and decreasing in tripling dilutions. The final DMSO concentration was 0.1%. The concentration range was adjusted as needed for compounds of different potencies. The cells treated with compounds were incubated for 72 hrs. at 37° C. in 5% CO2. At the end of the 72 hour incubation period, cell viability was determined using the Cell-titer Glo Luminescence assay from Promega. Percent inhibition of cell growth was calculated as a percentage of untreated cell viability. The percent inhibition was plotted as a function of log compound concentration. The IC50 was then calculated for each compound using Prism software from GraphPad.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 548.43, ALogP 3.63, HBA 9, HBD 1, PSA 107.81, QED 0.4
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCN2CC=C(c3c(C)[nH]c4ccc(Cl)cc34)CC2)c1
InChIKey: VHQMQGFUKJJJQZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-imipramine from human serotonin transporter expressed in HEK-293 cell membranes after 30 mins by scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 458.03, ALogP 4.9, HBA 3, HBD 2, PSA 65.2, QED 0.5
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](CC(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: OTPFLQQXFOYVOP-NRFANRHFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.56, ALogP 4.31, HBA 6, HBD 0, PSA 85.27, QED 0.43
Compound (SMILES): NCCNS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1
InChIKey: YDCCHZDGDMSTQT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by fluorescence assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 456.59, ALogP 2.45, HBA 6, HBD 3, PSA 117.94, QED 0.35
Compound (SMILES): Cc1nnc2n1[C@H]1CCN(Cc3cc4nc(-c5cccc6[nH]ccc56)nc(N5CCOCC5)c4s3)C[C@H]1CC2
InChIKey: ZRNOFVLNBAYQHX-CLOONOSVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 540.7, ALogP 4.59, HBA 9, HBD 1, PSA 87.99, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4cccc(C(F)(F)F)c4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: QYIXKZSSLXPWRL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay
Measurement: EC50 = 3539 nM (pChEMBL 5.449999809265137)
Descriptors: MW 552.6, ALogP 6.12, HBA 6, HBD 3, PSA 85.52, QED 0.21
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@@H]3CCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: YCPPWBXGHRHAGM-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 469.56, ALogP 3.42, HBA 6, HBD 2, PSA 108.83, QED 0.41
Compound (SMILES): Cc1ccc2c(c1)C=Cc1cc(C)ccc1C2c1cn(Cc2ccc(C(=O)Nc3nnn[nH]3)o2)c(=O)[nH]c1=S
InChIKey: PVKNPGQAFNALOI-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Displacement of N-(2-(2-(2-(3-((7-Chloro-4-(1-methyl-2-oxo-4-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-4H-benzo[5,6]cyclohepta[1,2-d]thiazol-2-yl)amino)propanamido)ethoxy)ethoxy)ethyl)-6-(3-(5,5-difluoro-7,9-dimethyl-5H-4-lambda4,5-lambda4-dipyrrolo[1,2-c:2,1-f ][1,3,2]diazaborinin-3-yl)propanamido)hexanamide from recombinant human N-terminal NLuc-tagged P2Y2R expressed in human 1321N1 cells incubated for 1 hr by furimazine-based NanoBRET assay
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 537.61, ALogP 4.59, HBA 8, HBD 3, PSA 134.49, QED 0.27
Compound (SMILES): Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)CC3CCCCC3)CC2)n1
InChIKey: XUFFJSHQBWPHFZ-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\"\"-triacetylchitotrioside as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2025 nM (pChEMBL 5.690000057220459)
Descriptors: MW 417, ALogP 4.13, HBA 5, HBD 2, PSA 74.07, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1CCC[N+]1(C)CC2.[I-]
InChIKey: DYXDGMZLSAHNNL-FMVIYNIGSA-M
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 248.35, ALogP 2.54, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): COC(=O)NCCc1cccc2ccc(OC)nc12
InChIKey: WJPNWUVEDASJGE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Intrinsic activity at human MT2 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 260.29, ALogP 2.14, HBA 4, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): COc1ccc2sc(C(=O)N(C)Cc3cccc(F)c3)cc2c1
InChIKey: HHUOQHKKRABAQB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal His6-tagged recombinant human Dyrk1A expressed in Escherichia coli BL21 (DE3) using KKISGRLSPIMTEQ-NH2 as substrate after 15 mins in presence of [gamma-32]-ATP
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 329.4, ALogP 4.32, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc(OCc2cc(OC)cc(OC)c2Cl)cn1
InChIKey: QCCLMRFWXCMZDY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR4 (781 to 1338 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 475.33, ALogP 5.25, HBA 7, HBD 2, PSA 94.6, QED 0.41
Compound (SMILES): NC(=O)c1cccc(C2C[C@H]3CC[C@H](C2)N3CCCCN2C(=O)c3ccccc3C2=O)c1
InChIKey: ZSAABBVZFWEOFF-NHCUHLMSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPN from recombinant human delta opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.54, ALogP 3.57, HBA 4, HBD 1, PSA 83.71, QED 0.54
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cc[nH]n1
InChIKey: HMWYMSWJWLPMCS-VIFPVBQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human full length PI3Kgamma using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 407.83, ALogP 2.18, HBA 9, HBD 3, PSA 151.19, QED 0.47
Compound (SMILES): CN1CCC(Nc2cccc(-c3nc4ccc(OCCCN5CCCC5)cc4o3)c2)CC1
InChIKey: LKJHXIBCNZAWKC-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at TLR9 in human plasmacytoid dendritic cells assessed as inhibition of CpGA-induced IFN-alpha production after 18 hrs by ELISA
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 434.58, ALogP 4.87, HBA 6, HBD 1, PSA 53.77, QED 0.51
Compound (SMILES): c1ccc(CN(CCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)Cc2ccccc2)cc1
InChIKey: PCNVYDZQYJVYOG-XDSPJLLDSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of Ca2+ flux measured for 90 secs by calcium dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 544.79, ALogP 6.96, HBA 4, HBD 1, PSA 31.4, QED 0.2
Compound (SMILES): O.O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: FLINBQMOKZJBEC-UHFFFAOYSA-H
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of 5-carboxyfluorescein-GpYLPQTV-NH2 binding to mouse STAT3 (127 to 722 residues) expressed in Escherichia coli Rosetta BL21 DE3 pre-incubated for 1 hr before fluorescent-labelled peptide addition by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1031
Compound (SMILES): Oc1ccccc1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: UUTWNAKPHRTMAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor expressed in human HeLa cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 405.49, ALogP 3.72, HBA 5, HBD 2, PSA 59.95, QED 0.56
Compound (SMILES): C[C@@H]1CN(Cc2ccccc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: UHKPMPDIMPSXPN-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.46, ALogP 1.95, HBA 7, HBD 0, PSA 67.15, QED 0.69
Compound (SMILES): CNC[C@H]1C[C@@H]1c1cc(F)ccc1OC.Cl
InChIKey: XKVNEESWADURQW-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 209.26, ALogP 2.16, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1
InChIKey: FXLYZMGUWRWEML-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 463.56, ALogP 5.25, HBA 3, HBD 3, PSA 101.29, QED 0.43
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(NC(C)C)nc4C)n3)nc2)CC1
InChIKey: PTKMSTJCOJHQGV-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 452.59, ALogP 3.54, HBA 9, HBD 2, PSA 99.17, QED 0.59
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O.O=S(=O)(O)O
InChIKey: KYTQWCYBYFPSPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human Carbonic anhydrase 12 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 402.5, ALogP 2.37, HBA 6, HBD 1, PSA 106.25, QED 0.71
Compound (SMILES): COc1ccc2c(=O)n(-c3cccc(S(N)(=O)=O)c3)c(S)nc2c1
InChIKey: OZBDIMCBOHSMGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 363.42, ALogP 1.33, HBA 7, HBD 2, PSA 104.28, QED 0.54
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: HVOSXQKZQKPNSJ-ZBLYBZFDSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 = 29540 nM (pChEMBL 4.53000020980835)
Descriptors: MW 485.58, ALogP 4.52, HBA 5, HBD 2, PSA 91.23, QED 0.25
Compound (SMILES): O=C(O)c1cc2cc(Br)c(O)c([N+](=O)[O-])c2oc1=O
InChIKey: VCAAZFYHZJSTTA-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at TEV protease cleavage site linked GAL4-VP16-fused GPR35 in human Tango GPR35-bla U2OS cells assessed as induction of TEV protease-tagged beta-arrestin recruitment incubated for 5 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 330.05, ALogP 1.87, HBA 6, HBD 2, PSA 130.88, QED 0.49
Compound (SMILES): O=C(O)CC1CCC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)O1
InChIKey: GAFYPQKQPDKGNE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.46, ALogP 4.64, HBA 5, HBD 2, PSA 91.34, QED 0.59
Compound (SMILES): O=C(NCC1NCCc2ccccc21)c1ccc(OC(F)(F)F)cc1
InChIKey: JLRDNRZTNLTOFD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in HEK293 cells assessed as inhibition of forskolin-induced adenylyl cyclase-mediated cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 350.34, ALogP 3.2, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): Cc1c(C#N)c(=O)oc2cc(OCc3ccc(F)cc3)ccc12
InChIKey: ZRFZWVIKCJMDRW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.3, ALogP 3.69, HBA 4, HBD 0, PSA 63.23, QED 0.69
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc21
InChIKey: ZYDSDRZMIWGATN-HOTGVXAUSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK mediated SF3B1 activation in human SK-MEL-2 cells assessed as MDM2-pre mRNA exon skipping after 4 hrs by luciferase reporter gene assay relative to control
Measurement: EC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 414.95, ALogP 4.07, HBA 8, HBD 4, PSA 119.7, QED 0.46
Compound (SMILES): CC(C)(O)CC(=O)N1CCC(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1
InChIKey: GBPFJQPCQMDAAN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 421.54, ALogP 4.1, HBA 3, HBD 2, PSA 72.88, QED 0.78
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)Nc3cccc(C(=O)O)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: ODMWLLDLJAHWIY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 619.55, ALogP 8.07, HBA 5, HBD 3, PSA 109.24, QED 0.14
Compound (SMILES): COc1ccc(F)c(-c2ccc(Cc3ccc(N4C[C@@H](C(F)(F)F)C[C@H]4CC(=O)O)cc3)c(C)c2)c1
InChIKey: PKUNNSLPQXPQEP-GMAHTHKFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at GPR40 in mouse STC1 cells assessed as induction of GLP-1 secretion measured after 1 hr by HTRF assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 501.52, ALogP 6.63, HBA 3, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CCC(C(O)(c2cncnc2Nc2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: VQNCHRIEHZHEQE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293A cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 448.44, ALogP 2.78, HBA 6, HBD 2, PSA 95.42, QED 0.68
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C3CC3)n(C3CCCNC3)c2n1
InChIKey: DAGZBPRGFBEYDJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 in human KG1 cells assessed as reduction in BAD phosphorylation
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 353.25, ALogP 3.24, HBA 4, HBD 2, PSA 72.94, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2cc(NCCN3CCCC3)ncn2)CC1
InChIKey: AYQHOBZHSKGYBW-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF (unknown origin) using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 587.05, ALogP 5.89, HBA 6, HBD 3, PSA 99.25, QED 0.29
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C(C)(C)C1CCOCC1
InChIKey: XYHHCFDWUOFRIT-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 419.49, ALogP 2.29, HBA 10, HBD 1, PSA 122.45, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: OAGQDFPQJPRUFY-BXXNOCLASA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZ39
Assay: Agonist activity at mouse NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1134.36
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: MQNHHBZFJXKPQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 533.53, ALogP 5.15, HBA 5, HBD 0, PSA 56.75, QED 0.44
Compound (SMILES): CSc1sc(C(N)=O)c2c1-c1sncc1CC2
InChIKey: RUFKAIQMVPWHCQ-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 282.42, ALogP 2.79, HBA 5, HBD 1, PSA 55.98, QED 0.86
Compound (SMILES): COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1Br.CS(=O)(=O)O.O
InChIKey: AKLOLXJQBBVQJZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H] MK-912 from human adrenergic alpha 2A receptor expressed in HT29 cells after 60 mins
Measurement: Ki = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 478.41, ALogP 3.4, HBA 6, HBD 0, PSA 54.78, QED 0.56
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIKey: ZGRDQSSNSDLZLJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human KB-C2 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 20 uM pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 1886.37 +/- 243.05 nM)
Measurement: IC50 = 4.75 nM (pChEMBL 8.319999694824219)
Descriptors: MW 405.46, ALogP 4.48, HBA 7, HBD 2, PSA 83.79, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(O)cc1O)N1Cc2cc(O)cc(O)c2C1
InChIKey: SVUZJWAAXPEMKJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Inhibition of PDHK3 (unknown origin) assessed as decrease in phosphorylation of E1alpha subunit at serine 293 residue after 1 hr by DELFIA
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 323.33, ALogP 1.21, HBA 6, HBD 4, PSA 118.3, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(Oc3cccc4c3CCCC4)c(NC(=O)Nc3ccccc3C)c2)cc1C(=O)O
InChIKey: QPDYRCCMWUATHL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 522.6, ALogP 7.68, HBA 4, HBD 3, PSA 96.89, QED 0.23
Compound (SMILES): COc1ccc2c(c1)C1CCC[N+]1(C)CC2.[I-]
InChIKey: MHQFIPMPNASAIS-UHFFFAOYSA-M
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 218.32, ALogP 2.53, HBA 1, HBD 0, PSA 9.23, QED 0.66
Compound (SMILES): O=c1[nH]c(-c2ccccc2)cn2c(=O)n(-c3ccc(O)cc3)nc12
InChIKey: KXUTUXRBHLNIBK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine receptor A2B expressed in CHO cell membranes assessed as inhibition of NECA-induced increase of cAMP accumulation preincubated for 10 mins followed by NECA addition measured after 10 mins by GloSensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.31, ALogP 1.55, HBA 6, HBD 2, PSA 92.39, QED 0.59
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N1)C(=O)O
InChIKey: IVEOSHRMCGQQLS-XADMHWKFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at EYFP-fused human MC4R expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by luminescent enzymatic complementation based assay
Measurement: EC50 = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1128.36
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3C#N)CC2)nc2ccsc12
InChIKey: YMMBLYPKHCSZPV-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y188L mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 520.66, ALogP 6.59, HBA 8, HBD 1, PSA 97.86, QED 0.27
Compound (SMILES): COc1cc(C[C@@H]2C[C@H]2C(=O)O)c(Br)c(Br)c1OC
InChIKey: YKKJXISLEKOFOH-HTRCEHHLSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by stopped-flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.06, ALogP 3.49, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45CCCC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
InChIKey: PLMVDZBEQUQDAZ-XVRWHRFDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 9144 nM (pChEMBL 5.039999961853027)
Descriptors: MW 546.66, ALogP 2.52, HBA 9, HBD 3, PSA 142.89, QED 0.36
Compound (SMILES): CCCCCCCN1[C@@H]2CC[C@@H]1CC(c1cccc(O)c1)C2
InChIKey: MZSFHSYZSXEPLW-RTBURBONSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPN from recombinant human delta opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 301.47, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)NC(=[Se])Nc1cc(S(N)(=O)=O)ccc1O
InChIKey: VKVIPXZZXYAXOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 456.34
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1
InChIKey: OFVLBAGOQYAEAS-XCVCLJGOSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 370.35, ALogP 3, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(C(C)C)cc4)nn3c2)cc1
InChIKey: AUGDZUDMRWARAQ-DEOSSOPVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 receptor expressed in HEK293 cells assessed as increase in intracellular calcium flux after 2.5 hrs measured over 3 mins by calcium 4 dye-based FLIPR assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.54, ALogP 5.68, HBA 5, HBD 1, PSA 76.72, QED 0.35
Compound (SMILES): Cc1n[nH]c2ncc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cc(Cl)ccc3O)cc12
InChIKey: OCAAZMTTXWHARF-QHCPKHFHSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 in human SNU16 cells assessed as inhibition of cell proliferation after 72 hrs by cell counting kit-8 assay
Measurement: IC50 = 2281.3 nM (pChEMBL 5.639999866485596)
Descriptors: MW 471.95, ALogP 5.5, HBA 6, HBD 4, PSA 106.95, QED 0.26
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nc5ccccc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: QODZCSPDZVDCSD-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of Ron (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 82.56 nM (pChEMBL 7.079999923706055)
Descriptors: MW 706.75, ALogP 6.28, HBA 10, HBD 1, PSA 111.05, QED 0.16
Compound (SMILES): COc1ccc(S(N)(=O)=O)c(-c2noc(N)c2S(N)(=O)=O)c1
InChIKey: LVLZEDSHLYHHOY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase-7 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP -0.77, HBA 8, HBD 3, PSA 181.6, QED 0.64
Compound (SMILES): Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIKey: FIKQZQDYGXAUHC-UHFFFAOYSA-N
Target: AMPK alpha1/beta1/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGI9
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 3 alpha1/beta1/gamma3 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 454.91, ALogP 7.35, HBA 3, HBD 2, PSA 75.21, QED 0.29
Compound (SMILES): Cc1cc(-n2nc(Cc3cc(F)cc(C(F)(F)F)c3)nc2C)ccc1C(N)=O
InChIKey: TYXSIXOYTBHZFA-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Mus musculus
UniProt: P0C5J4
Assay: Agonist activity at mouse GPR52 expressed in CHO cells assessed as increase in intracellular cAMP level incubated for 30 mins by Alphascreen assay
Measurement: EC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 392.36, ALogP 3.73, HBA 4, HBD 1, PSA 73.8, QED 0.69
Compound (SMILES): NCc1cccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)c1
InChIKey: RZOMTAPFIYLQIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 459.53, ALogP 6.55, HBA 3, HBD 3, PSA 83.38, QED 0.27
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: XWJOKKXDMHSILW-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 expressed in HEK-B2 cells assessed as isoproterenol-stimulated cAMP accumulation preincubation for 20 mins followed by isoproterenol stimulation measured after 20 mins by cAMP ALPHA-screen assay
Measurement: EC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 384.44, ALogP 3.41, HBA 5, HBD 3, PSA 95.59, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: SVUZBYDIXUMDGY-LGNRGEMCSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated K-Ras G12D mutant (unknown origin) assessed as reduction in SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr in presence of DTT by TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 2561.06
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCCCN2CCCCC2)cc1
InChIKey: NJJAMEFAQAHPGC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membranes after 3 hrs by scintillation counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 518.75, ALogP 6.55, HBA 5, HBD 0, PSA 50.6, QED 0.23
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NCCn3cnnn3)c2)nc(C(F)(F)F)c1
InChIKey: ALSBOXSZNBMSCR-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human LOXL2 expressed in human whole blood assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 407.36, ALogP 1.77, HBA 8, HBD 2, PSA 120.84, QED 0.61
Compound (SMILES): Cc1nc2ccc(-c3ccc(CN4CCC[C@@H]4CO)cc3)cc2n1C[C@H]1CCCO1
InChIKey: WQSNRUPTXRLHMZ-DHIUTWEWSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SPHK1 in human MDA1483 cells using C17-sphingosine as substrate assessed as reduction in C17-S1P formation preincubated for 30 mins with substrate measured after 15 mins by LC-MS analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 405.54, ALogP 4.15, HBA 5, HBD 1, PSA 50.52, QED 0.67
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: GQXHZLUUXHPIAG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR4 (781 to 1338 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 475.33, ALogP 5.25, HBA 7, HBD 2, PSA 94.6, QED 0.41
Compound (SMILES): O=C(NCC(O)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4cccs4)c3)cc1OC2
InChIKey: STHABIWZJKRKDD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 561.59, ALogP 4.09, HBA 8, HBD 5, PSA 136.99, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2[Se][Se]c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: JMHGQKYPTKBXCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 4 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 650.54
Compound (SMILES): Cc1cc(Oc2cncnc2)cc(C(=O)Nc2ccc(Cl)cn2)n1
InChIKey: BDRDKDJERFXQSP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.76, ALogP 3.27, HBA 6, HBD 1, PSA 89.89, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)cc1
InChIKey: HNLMQCAPDINMPI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type IDH1 (unknown origin) using isocitrate as substrate preincubated for 30 mins followed by substrate addition in presence of NADP+ measured up to 5 mins by resorufin-based fluorescence assay
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 558.64, ALogP 5.68, HBA 8, HBD 2, PSA 137.4, QED 0.25
Compound (SMILES): COC(=O)CCC[C@H](C(=O)NO)N1CCNc2cc(OCc3cc(OC)cc(OC)c3)ccc2S1
InChIKey: WYDCZDVAVPUFHN-OAQYLSRUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as inhibition of LPS-stimulated TNFalpha production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 505.59, ALogP 3.23, HBA 10, HBD 3, PSA 118.59, QED 0.18
Compound (SMILES): CC(C)(CC(O)(CNc1cccc2c(=O)[nH]ccc12)C(F)(F)F)c1cccc(F)c1O
InChIKey: ZANAAVXGSNLYBQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HeLa cells assessed as induction of MMTV promoter activity by luciferase reporter gene assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 438.42, ALogP 4.45, HBA 4, HBD 4, PSA 85.35, QED 0.43
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(N(C)C)cc2)c2cc(F)cc(F)c2n1.Cl.Cl
InChIKey: FTTVULJNBJHIGM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes by micro-beta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 356.38, ALogP 4.53, HBA 3, HBD 2, PSA 57.26, QED 0.72
Compound (SMILES): O=c1[nH]c(-c2ccc(O)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: LHFKUKGBUIOAFL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine receptor A2B expressed in CHO cell membranes assessed as inhibition of NECA-induced increase of cAMP accumulation preincubated for 10 mins followed by NECA addition measured after 10 mins by GloSensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.31, ALogP 1.55, HBA 6, HBD 2, PSA 92.39, QED 0.59
Compound (SMILES): Cc1c(C(=O)NN2CCCC(O)C2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIKey: ZWHNUVFVIIUOBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at recombinant human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition of CP55940-induced [35S]GTPgammaS binding preincubated for 1 hr followed by CP55940 addition and subsequent incubation with [35S]GTPgammaS measured after 30 mins by scintillation spectrometry
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 621.47, ALogP 4.92, HBA 8, HBD 2, PSA 113.76, QED 0.34
Compound (SMILES): CC(C(=O)NCCOc1ccc2oc(=O)ccc2c1)c1cccc(C(=O)c2ccccc2)c1
InChIKey: DVWBHLMOMYEMGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 441.48, ALogP 4.32, HBA 5, HBD 1, PSA 85.61, QED 0.25
Compound (SMILES): COCCN1CCc2c(cc(-c3ccnc(NC4CCOCC4)n3)n2C)C1=O
InChIKey: IYQJTXLMTJOORF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) in the presence of 1 mM ATP
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 385.47, ALogP 1.72, HBA 7, HBD 1, PSA 81.51, QED 0.82
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCN2CCCCC2)cc1
InChIKey: JRJWAARCOBEVOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membranes after 3 hrs by scintillation counting method
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.64, ALogP 4.99, HBA 5, HBD 0, PSA 50.6, QED 0.43
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cccc4c(C(=O)O)cccc24)C3=O)cc(C)c1Cl
InChIKey: HHCOJLNHWQAODR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3 binding to MBP-fused MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 3 hrs in presence of 1% FBS by TR-FRET assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 709.67, ALogP 9.5, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: SAWISWWSHNTVLW-LURJTMIESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length PI3K p110delta/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 450.26, ALogP 2.68, HBA 9, HBD 4, PSA 153.42, QED 0.37
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cc4cc(Br)ccc4[nH]3)n2n1
InChIKey: QQCCFMCJVKPTMI-ZDUSSCGKSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 400.28, ALogP 3.82, HBA 5, HBD 3, PSA 78.24, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccn(CCCc2ccc3ccccc3c2)c1=O)NO
InChIKey: KYXMKYJAKNUUDF-VAWYXSNFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant full-length human HDAC8 using RHKK(Ac) as substrate measured after 2 hrs by fluorescence assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 348.4, ALogP 3.15, HBA 4, HBD 2, PSA 71.33, QED 0.41
Compound (SMILES): O=C(CCCCN1C(=O)[C@H](Cc2ccc(O)cc2)N=C(c2ccccc2)c2ccccc21)NO
InChIKey: ITLBFQWINGQHIF-QHCPKHFHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 457.53, ALogP 3.86, HBA 5, HBD 3, PSA 102.23, QED 0.27
Compound (SMILES): Cn1c(C(=O)Nc2cccc(COc3ccc(OC4CCNCC4)cc3)c2)cc2sccc21
InChIKey: NCKQOQVVTYHFPU-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 461.59, ALogP 5.2, HBA 6, HBD 2, PSA 64.52, QED 0.4
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)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: SJOQDGYJJVWVGL-MRZDYPPISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in high doxycyclin-treated HEK293 cell membranes assessed as increase in cAMP production after 15 mins by HTRF method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1715
Compound (SMILES): CN(C)CC1=Cc2cn(S(=O)(=O)c3cccc4ccccc34)c3cccc(c23)O1
InChIKey: YUUOXBXREAOWNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from 5-HT7b receptor (unknown origin)
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 404.49, ALogP 4.33, HBA 5, HBD 0, PSA 51.54, QED 0.51
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VTEZMAPENBEBQK-WRRBQJLKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cell membrane assessed as recruitment of PDZ-RhoGEF Galpha12 to cell membrane by BRET-based G protein dissociation assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1447.71
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4ccc(C(F)(F)F)nc4)C3)c(N)c2c1C
InChIKey: BPAKJFLUBIRQKF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.44, ALogP 2.92, HBA 7, HBD 2, PSA 97.03, QED 0.67
Compound (SMILES): OC(COCc1ccccc1)C[Se]CC(O)COCc1ccccc1
InChIKey: KJPDJIMZBYZNSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 7 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 409.38
Compound (SMILES): C=CC(=O)N1CC[C@@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: FNXSSGUJRSBRDD-YPMHNXCESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged cytoplasmic JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using 5FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by microfluidic assay
Measurement: IC50 = 988 nM (pChEMBL 6)
Descriptors: MW 299.38, ALogP 1.82, HBA 4, HBD 1, PSA 65.12, QED 0.88
Compound (SMILES): Cc1cccc(CN2C(=O)c3cc(-c4ccnc(Nc5ccnn5C)n4)cn3CC2C)n1
InChIKey: NKHSCFWQFSFQBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated RSK levels
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 428.5, ALogP 3.17, HBA 8, HBD 1, PSA 93.76, QED 0.52
Compound (SMILES): O=C(CC[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)NO
InChIKey: XEXPNZOCQBFKMM-HNNXBMFYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.35, ALogP 2.13, HBA 4, HBD 3, PSA 90.79, QED 0.59
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(Cc1ccc(CNCc3ccncc3)cc1)[C@H]1CCCc3cccnc31)C2
InChIKey: ZVAPDTKXMZXVSP-ZWXJPIIXSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of Ca2+ flux measured for 90 secs by calcium dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.69, ALogP 5.36, HBA 5, HBD 2, PSA 53.08, QED 0.32