lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCc1nc(-c2ccccc2)no1
InChIKey: NOIRXFZFSPXHIM-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 176.17, ALogP 1.23, HBA 4, HBD 1, PSA 59.15, QED 0.75
Compound (SMILES): CCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N1c2ccccc2Sc2ccccc21
InChIKey: VHUOXERIKQWIJE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (unknown origin) expressed in Escherichia coli codon plus (DE3) using acetylated p53 as substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 469.6, ALogP 6.21, HBA 6, HBD 1, PSA 74.77, QED 0.32
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)O)C(C)C
InChIKey: SOSPIBYIUNQMKF-NVAZTIMOSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1115.35
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2cc3c(-c4nc5c(-c6ccoc6)cccc5[nH]4)n[nH]c3cn2)c1
InChIKey: LDJDCWZCPATNIZ-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04628
Assay: The screening assay for Wnt activity: The screening assay for Wnt activity is described as follows. Reporter cell lines can be generated by stably transducing cancer cell lines (e.g., colon cancer) or primary cells (e.g., IEC-6 intestinal cells) with a lentiviral construct that includes a Wnt-responsive promoter driving expression of the firefly luciferase gene.SW480 colon carcinoma cells were transduced with a lentiviral vector expressing luciferase with a human Sp5 promoter consisting of a sequence of eight TCF/LEF binding sites. SW480 cells stably expressing the Sp5-Luc reporter gene and a hygromycin resistance gene were selected by treatment with 150 μg/ml of hygromycin for 7 days. These stably transduced SW480 cells were expanded in cell culture and used for all further screening activities. For Sp5-Luc reporter gene assays, the cells were plated at 10,000 cells/well in 96-well plates with growth medium containing 10% fetal calf serum and incubated overnight at 37° C. and 5% CO2. Each compound was dissolved in DMSO as a 10 mM stock in standard j-vials and used to prepare compound source plates in dose-response format with 3-fold serial dilutions and a 10 mM top concentration. Compound transfer from serially diluted source plates to assay plates containing the cells was accomplished using a pintool (Multimek 96, Beckman equipped with V&P Scientific FP1S50H pins) based liquid handling protocol. This protocol used a slotted pin to transfer 50 nl of compound from a source plate well to an assay plate well containing 50 μl of cells in growth medium. The 1000-fold dilution resulted in a final DMSO concentration of 0.1% on the cells in each well. Control wells received 50 nl of DMSO treatment for normalization and calculating IC50 values. The treated cells were incubated at 37° C. and 5% CO2 for an additional forty-two hours. Following incubation, the growth medium was removed and 50 μl of BrightGlo luminescence reagent (Promega) was added to each well of the 96-well assay plates. The plates were placed on an orbital shaker for 5 min and then luminescence was quantified on the Victor3 (Perkin Elmer) plate reader. Readings were normalized to DMSO only treated cells, and normalized activities were utilized for IC50 calculations using the dose-response log (inhibitor) vs. response-variable slope (four parameters) nonlinear regression feature available in GraphPad Prism 5.0 or 6.0.
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 477.53, ALogP 5.81, HBA 6, HBD 3, PSA 125.38, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: MHBPOEZTUXEMCP-BDMJUSPCSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1298.57
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cccc(OC)c4)c(Cl)cc([N+](=O)[O-])c3[nH]2)cc1
InChIKey: FYWUZESOEDTAJB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 530.95, ALogP 4.61, HBA 8, HBD 3, PSA 152.66, QED 0.22
Compound (SMILES): CC(C)CN1Cc2c(ccc3[nH]ncc23)C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C1=O
InChIKey: HNAJCJMZZGANMH-AREMUKBSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 529.65, ALogP 3.69, HBA 4, HBD 3, PSA 113.67, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)c1
InChIKey: GOAJIFLFYKGQGD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibiton of EGFR L858R/T790M mutant (unknown origin) expressed in human NCI-H1975 cells assessed as reduction in EGFR induced cell viability after 96 hrs by CellTiter-Glo assay
Measurement: IC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 496.96, ALogP 6.12, HBA 6, HBD 3, PSA 104.82, QED 0.22
Compound (SMILES): Cc1cc2nc(N[C@H]3C[C@@H](O)C3)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc2cn1
InChIKey: ZHCXROWNKAARGH-HDICACEKSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 = 69.3 nM (pChEMBL 7.159999847412109)
Descriptors: MW 440.5, ALogP 2.87, HBA 7, HBD 2, PSA 77.41, QED 0.63
Compound (SMILES): CCc1ccc(-c2n[nH]c(=O)o2)cc1
InChIKey: JUMIIGQRXSBEEX-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 190.2, ALogP 1.59, HBA 3, HBD 1, PSA 58.89, QED 0.78
Compound (SMILES): CNC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1C(C)CCC2
InChIKey: ZDGOATQEDQKXLA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.52, ALogP 4.36, HBA 3, HBD 3, PSA 53.16, QED 0.71
Compound (SMILES): Cc1ccccc1C(C[N+](=O)[O-])c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: YETFDRBZGXBULL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 356.43, ALogP 5.55, HBA 2, HBD 1, PSA 58.93, QED 0.38
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(=O)Nc2ccccc2C(F)(F)F)ccc1O
InChIKey: AVHRMOCMFLFQCB-VQHVLOKHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 15150 nM (pChEMBL 4.820000171661377)
Descriptors: MW 394.35, ALogP 3.19, HBA 4, HBD 3, PSA 87.66, QED 0.66
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(CCCN1CCC(c2noc3cc(F)ccc23)CC1)C1COC1
InChIKey: SHZVXUBQYBBGNZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 491.56, ALogP 3.77, HBA 6, HBD 0, PSA 75.88, QED 0.48
Compound (SMILES): COC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1[N+](=O)[O-]
InChIKey: VPAWZGXRVQMSKG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using casein as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 4.67 nM (pChEMBL 8.329999923706055)
Descriptors: MW 499.55, ALogP 3.48, HBA 12, HBD 2, PSA 134.99, QED 0.27
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CCc5ccccc54)CC3)s2)cc1
InChIKey: LGIUHWQDGPFXSG-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed in human HEK293 cell membrane incubated for 2 hrs by solid scintillation counting method
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 499.68, ALogP 6.39, HBA 4, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): Cc1cn2c(n1)c(C#N)c(C)c1cnc(N)nc12
InChIKey: GLDQROMTPTWBPL-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 592.3 nM (pChEMBL 6.230000019073486)
Descriptors: MW 238.25, ALogP 1.35, HBA 6, HBD 1, PSA 92.89, QED 0.64
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCCNCCCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C(C)(C)C)cc1
InChIKey: DYLGPTDXXUWFMK-ARFQKLFXSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to MEK1 (unknown origin) incubated for 1 hr by qPCR based KINOMEscan assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1104.13
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c(C)c1NC(=O)C(O)CCl
InChIKey: HEIMVEZLCRDTPW-SMOHNXANSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 506.99, ALogP 4.15, HBA 4, HBD 5, PSA 123.32, QED 0.24
Compound (SMILES): O=C(c1ccccc1Cc1ccccc1)N1CCN(Cc2csc(-c3ccco3)n2)CC1
InChIKey: RUXCEDALJGNUSQ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: Ki = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 443.57, ALogP 4.95, HBA 5, HBD 0, PSA 49.58, QED 0.42
Compound (SMILES): CC1(C)CNc2nc(nc(-c3cccc(C(F)(F)F)n3)n2)Nc2cc(cc(C(F)(F)F)c2)CCCCO1
InChIKey: HFAJWEDAJNVOPX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 526.49, ALogP 6.26, HBA 7, HBD 2, PSA 84.85, QED 0.36
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\n(C)c2ccccc2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cccc(CN3CCOCC3)c21
InChIKey: BGILSESIPXJNAD-DSERURCISA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Competitive binding affinity to human recombinant C-terminal Avi-tag STING using Alexa 488 probe incubated for 15 mins by FRET based assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 717.88, ALogP 3.89, HBA 12, HBD 0, PSA 126.69, QED 0.2
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)c2nnco2)cc1
InChIKey: YQUKTXRBHFAWOY-RXJZEZJSSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 407.51, ALogP 4.89, HBA 5, HBD 1, PSA 77.25, QED 0.52
Compound (SMILES): N[C@H]1CCNC(=O)CC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: QXXQYOLAIXPCDN-PMVMPFDFSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant full length human IRAP expressed in HEK293T cells assessed as substrate cleavage using Leu-MCA as substrate by fluorogenic assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 553.62, ALogP -0.13, HBA 7, HBD 7, PSA 199.95, QED 0.25
Compound (SMILES): Cl.O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCCCC1
InChIKey: XDAMOSZBHNIRDQ-XUAPAYBYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant His-tagged human FLT3 expressed in baculovirus expression system using peptide substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 406.46, ALogP 3.82, HBA 5, HBD 2, PSA 65.96, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C#Cc1nn(C2CCN(C)CC2)c2ncnc(N)c12
InChIKey: LQSGDXCDNZWTJN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by automated Qpatch electrophysiological assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 533.56, ALogP 4.65, HBA 7, HBD 2, PSA 101.96, QED 0.37
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)N/N=C(\C=C\c1ccccc1)c1ccccc1
InChIKey: MUVRMWWPDCSDLD-DEWWSIIASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 397.43, ALogP 3.83, HBA 5, HBD 1, PSA 76.6, QED 0.4
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
InChIKey: PEBORLYUHFFQJJ-FNORWQNLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) expressed in baculovirus system using fluorescein labeled PDGFR-tide substrate peptide preincubated for 60 mins followed by ATP addition and measured after 60 mins by IMAP assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 467.53, ALogP 4.73, HBA 6, HBD 2, PSA 96.45, QED 0.36
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-n2nc(Cc3ccccc3F)c3cc(F)ccc32)nc1N
InChIKey: FSHGCJDDICOAML-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 439.43, ALogP 3.05, HBA 8, HBD 2, PSA 125.18, QED 0.5
Compound (SMILES): CCC(c1nc2cccc(F)c2c(=O)n1C1CC1)n1nc(-c2ccc(OC)c(C)c2)c2c(N)ncnc21
InChIKey: YJYLZYBJVLMMBM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using substrate PIP2:PS and ATP incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 499.55, ALogP 4.58, HBA 9, HBD 1, PSA 113.74, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCCCC3)c(C(F)(F)F)c2)cc1Oc1ccc(-c2n[nH]c3ncnc(N)c23)cc1
InChIKey: GTXHCGTZSSVEFO-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-poly GAT as substrate measured after 1 hr by LANCE ULTRA kinase assay
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 601.63, ALogP 6.96, HBA 7, HBD 3, PSA 122.05, QED 0.18
Compound (SMILES): CCCn1nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cc2ccc(OC(C)C)cc2)c1C
InChIKey: IFJMLDQRJZAXGJ-VZWAGXQNSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction in [14C]-AMG uptake
Measurement: IC50 = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 450.53, ALogP 1.16, HBA 9, HBD 4, PSA 126.43, QED 0.45
Compound (SMILES): Cc1ccc2c(=O)c(CN(C)CCN(C)Cc3cn(S(=O)(=O)c4ccccc4)c4ccccc34)coc2c1
InChIKey: DYIJXUWYXCIIAZ-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to GST-fused human RANKL extracellular domain (Lys159 to Asp317 residues) expressed in Escherichia coli BL21(DE3) pLysS by fluorescence spectrophotometric assay
Measurement: Kd = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 529.66, ALogP 4.86, HBA 7, HBD 0, PSA 75.76, QED 0.27
Compound (SMILES): CC(C)OC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1C(C)CCC2
InChIKey: KULWOOOACKNVEX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 388.56, ALogP 5.56, HBA 4, HBD 2, PSA 50.36, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2cc(-n3c(SC)nnc3-c3ccc(F)cc3)ccn2)c1
InChIKey: PDWKHLVZXHJEBJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR cytoplasmic domain L858R/T790M mutant (669 to 1210 residues) expressed in baculovirus infected Sf21 cells using biotin-labeled TK substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration and further incubated for 40 mins by HTRF assay
Measurement: IC50 = 234.4 nM (pChEMBL 6.630000114440918)
Descriptors: MW 446.51, ALogP 5.06, HBA 7, HBD 2, PSA 84.73, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](C)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: KIXBLNINVHGOFN-NJFSYGJFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in mouse HN9.10 cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1233.53
Compound (SMILES): C/C(=C\c1ccc(C#N)cc1)[N+](=O)[O-]
InChIKey: QUYFLWCRFTXHIO-SOFGYWHQSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human wild type FBPase expressed in Escherichia coli BL12 (DE3) by malachite green method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 188.19, ALogP 2.2, HBA 3, HBD 0, PSA 66.93, QED 0.53
Compound (SMILES): CC(C)n1c2[nH]c3cc(C#N)ccc3c2c(=O)c2ccc(N3CCN(C)CC3)c(F)c21
InChIKey: LGVFDBFWIDLWED-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged wild-type human ALK cytoplasmic domain (1058-1620 amino acids) expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.49, ALogP 3.98, HBA 5, HBD 1, PSA 68.06, QED 0.54
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: HJNYNZZNOGDODX-CLOLKSBNSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 559.07, ALogP 4.45, HBA 7, HBD 3, PSA 119.14, QED 0.27
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(=O)n(C)c3)cc1N(c1ccc(Cl)cc1)C[C@H]2C
InChIKey: BRBRRTVLECUXPX-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/FLAG-tagged BRD4 BD1 (unknown origin) using histone H4-TetraAcetylated-biotin peptide as substrate incubated for 20 mins by AlphaLISA assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 431.93, ALogP 4.85, HBA 6, HBD 0, PSA 55.95, QED 0.45
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cccc(N3CCCCC3)n2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: VZNYDHALWZBZRW-HNNXBMFYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 463.46, ALogP 3.26, HBA 7, HBD 1, PSA 80.87, QED 0.61
Compound (SMILES): Nc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)cc(-c3cn[nH]c3)cc12
InChIKey: BXGNDUJPMMMICQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Competitive inhibition of IRE1alpha LKR domain (Q470 to L997 residues) (unknown origin) expressed in Sf9 insect cells using mini-XBP-1 stem-loop RNA as substrate and measured every 2 mins for 50 mins by FRET assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 573.94, ALogP 4.73, HBA 7, HBD 4, PSA 155.75, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2ccccc2O)CC1.Cl
InChIKey: FLGCJKHPAJDWSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 369.47, ALogP 2.94, HBA 5, HBD 2, PSA 65.04, QED 0.73
Compound (SMILES): CC1=C[C@@H]2CN(C(=O)N2O[C@@H](F)C(=O)O)[C@@H]1C(=O)NCCS(N)(=O)=O
InChIKey: YFHXDSIOXRFREU-HRDYMLBCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibition of Beta-Lactamase Enzymes: A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nitrocefin (SynGene, Bangalore, India) was used at 100 μM. Enzyme activity was monitored by the 490 nm absorbance increase upon nitrocefin hydrolysis. Assays were performed in clear polystyrene 384-well plates (Greiner Bio-One, Monroe, N.C.). Absorbance was measured for 1 hour at 30-s intervals using a Spectramax absorbance plate reader (Molecular Devices, Sunnyvale, Calif.). Measurement of beta-lactamase inhibition by INHIBITOR employed serial 3-fold dilutions of the inhibitor in assay buffer, ranging from 100 μM to 62.7 pM. A background absorbance progress curve for a control lacking enzyme and inhibitor was subtracted from each progress curve.
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 380.35, ALogP -1.86, HBA 6, HBD 3, PSA 159.34, QED 0.44
Compound (SMILES): COc1cncc(C#Cc2sc(NC(=O)NCCOCC3CC3)nc2C)c1
InChIKey: DTHFYZOAZWSKSJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 15 mins in presence of [33P]-ATP by liquid scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 386.48, ALogP 2.8, HBA 6, HBD 2, PSA 85.37, QED 0.56
Compound (SMILES): CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(COc2cccc3c(-c4nccn4C)cc(C)nc23)c1Cl
InChIKey: QYBRWFNUYXVWGE-NRFANRHFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at pSG5GAL4-DBD/LBD fused human RORgamma receptor expressed in COS7 cells co-expressing 5 copies of GAL4 response element after 18 hrs by luciferase reporter gene based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.52, ALogP 4.73, HBA 7, HBD 1, PSA 106.42, QED 0.33
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1ccccc1[N+](=O)[O-]
InChIKey: CDERTOKDBNTBAJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 537.6, ALogP 6.57, HBA 6, HBD 2, PSA 110.57, QED 0.16
Compound (SMILES): O=C(NC1CC1)c1nn(C(=O)C2CC2)c2ncccc12
InChIKey: NUOOLUIBYRQMGR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured for every 30 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 270.29, ALogP 1.37, HBA 5, HBD 1, PSA 76.88, QED 0.91
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ccccc2)c2ccccc2F)c1O
InChIKey: OYIUIISWDRHIGG-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of CPM binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by CPM addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 341.34, ALogP 3.18, HBA 5, HBD 3, PSA 82.7, QED 0.66
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: YEZYJJIIYOMHCO-XVPUUEGOSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1222.5
Compound (SMILES): Nc1ncnc2c1c(-c1c[nH]c3ccccc13)nn2CC1CCNCC1
InChIKey: GTWNYADDKACXSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of recombinant FLAG-tagged PKD1 (unknown origin) expressed in HEK293T cells using Syntide-2 as substrate measured after 15 mins by ADP-Glo assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 347.43, ALogP 2.56, HBA 6, HBD 3, PSA 97.44, QED 0.53
Compound (SMILES): COCCCOc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: DAVDWERVXQOMSW-JXFKEZNVSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 357.45, ALogP 3.06, HBA 4, HBD 2, PSA 67.79, QED 0.64
Compound (SMILES): C=CS(=O)(=O)N1CCN(CCCn2cc(-c3cc(OC)cc(OC)c3)c3cnc(NC)nc32)CC1
InChIKey: KTMMNRCDTLWVIK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using poly (Glu, Tyr)4:1 as substrate incubated for 20 mins followed by [33P]-ATP addition and measured after 120 mins by radiometric hotspot assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 500.63, ALogP 2.64, HBA 9, HBD 1, PSA 101.82, QED 0.45
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(O)c(F)c2)cc1
InChIKey: UTUMLMDJJBISLE-RQZCQDPDSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins followed by substrate addition by UV absorption spectrum analysis
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 288.28, ALogP 2.3, HBA 4, HBD 2, PSA 70.92, QED 0.67
Compound (SMILES): COc1cc2c(cc1O)CCC(C)(CC(=O)NCCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIKey: XMJSUNRZFVJJHT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3.69 nM (pChEMBL 8.430000305175781)
Descriptors: MW 594.2, ALogP 7.52, HBA 6, HBD 3, PSA 92.71, QED 0.18
Compound (SMILES): CCOP(=O)(OCC)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: NQMSAVVENPHGQG-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 497.46, ALogP 4.7, HBA 7, HBD 3, PSA 101.16, QED 0.39
Compound (SMILES): CS(=O)(=O)SCCCCCC(=O)NO
InChIKey: MDXTWJHPHKTIJU-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide as substrate preincubated with enzyme for 0.5 to 30 mins followed by substrate addition by Michaelis-Menten equation analysis
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 241.33, ALogP 0.74, HBA 5, HBD 2, PSA 83.47, QED 0.3
Compound (SMILES): COC(=O)c1cc2c(cc1CS(C)(=O)=O)-c1cn(C)c(=O)c3[nH]cc(c13)CN2c1ncc(C#CCN)cc1F
InChIKey: VJBBMNVKPRLOAW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-6 tagged BRD4 BD1 bromodomain (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 549.58, ALogP 2.36, HBA 9, HBD 2, PSA 140.38, QED 0.29
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCc1cn(CCNc2c3c(nc4ccc(OC)cc24)CCCC3)nn1
InChIKey: PZSHIDRCFNBVAW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 667.8, ALogP 4.67, HBA 12, HBD 3, PSA 158.07, QED 0.16
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2ccc(OS(=O)(=O)F)cc2Cl)c1
InChIKey: DLUVVTPNKNETOS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Covalent inhibition of recombinant wild type HIV-1 reverse transcriptase using poly(rA)350/oligo(dT)16 as template/primer preincubated followed by substrate addition measured after 1 hr by pico-green reagent based fluorescence analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 362.17, ALogP 4.25, HBA 5, HBD 0, PSA 76.39, QED 0.76
Compound (SMILES): CCCCCCCn1nc(CCc2c[nH]c3ccc(OC)cc23)oc1=O
InChIKey: BXNOYMDUUOYKFD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125l]-lodomelatonin from human MT1 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.45, ALogP 4.08, HBA 5, HBD 1, PSA 73.05, QED 0.55
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(Nc3ncnc4[nH]ccc34)cc2)no1
InChIKey: FAEPUWAXQFNNKS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 390.45, ALogP 4.17, HBA 6, HBD 3, PSA 108.73, QED 0.47
Compound (SMILES): CC[C@H]1C[C@@H]1c1cc(-c2c[nH]c(=O)[nH]c2=O)nnc1C
InChIKey: SXVLKJCZFKIBAV-WPRPVWTQSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal 6His-tagged CD73 (1 to 547 residues) expressed in HEK293F cells using 2 uM AMP as substrate by rapidfire mass spectrometry assay
Measurement: IC50 < 62 nM (pChEMBL 7.208000183105469)
Descriptors: MW 272.31, ALogP 1.34, HBA 4, HBD 2, PSA 91.5, QED 0.88
Compound (SMILES): Fc1cc(Br)cc(CNc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: ZWVGJPGEHUORGV-GQCTYLIASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 423.29, ALogP 5.64, HBA 3, HBD 2, PSA 53.6, QED 0.44
Compound (SMILES): CCNc1ncc(C(=O)N(C)c2cccc(OC(CCNC)c3ccccc3)c2)cn1
InChIKey: WJLUAQGOPWVWSA-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 3.91, HBA 6, HBD 2, PSA 79.38, QED 0.52
Compound (SMILES): CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(N[C@@H]5CCN(C)C5)c(C)n4)n3)cc12
InChIKey: ULNFTNRMGXLGKN-MRXNPFEDSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 460.55, ALogP 2.08, HBA 10, HBD 3, PSA 117.82, QED 0.4
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CC[C@@H](O)C3)cc2)nc1-c1ccc(C(F)(F)F)cc1
InChIKey: QRCMCFJPTPLCCR-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks patch clamp electrophysiology method
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 428.41, ALogP 3.62, HBA 5, HBD 2, PSA 92.34, QED 0.66
Compound (SMILES): COc1cc(OCc2ccnc(Nc3ccn(C)n3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIKey: OPERHRGKPSPOEG-IRXDYDNUSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by Eu-labeled anti-His antibody addition and measured after 90 mins by FRET based LanthaScreen assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 481.58, ALogP 3.87, HBA 11, HBD 3, PSA 119.24, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OTLPIQWBPFSTMH-KCODUONZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS1 stably expressed in CHO-K1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1615.86
Compound (SMILES): O=C(NO)C1CN(C(=O)c2ccc(-c3ccccc3)cc2)CCN1S(=O)(=O)c1ccc(I)cc1
InChIKey: XJYJFPMOGUUKEB-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum FLN
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 591.43, ALogP 2.98, HBA 5, HBD 2, PSA 107.02, QED 0.27
Compound (SMILES): C[C@]12Cc3cn(-c4ccccc4)nc3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: HCSGCCGLOQXCQL-LQHZEQFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of translocation of human glucocorticoid receptor expressed in HEK293T cells transduced with lentiviral vector expressing H2B-mCherry and GFP-GR assessed as effective dissociation constant measured every 130 sec for 22 mins by fluorescence imaging analysis
Measurement: Kd = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 462.59, ALogP 3.32, HBA 6, HBD 3, PSA 95.58, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CS)C(N)=O
InChIKey: CPIMXZAMIJJWLD-VMOUUHTRSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -80 mV holding potential preincubated for 5 mins followed by Ach stimulation by two electrode voltage-clamp assay
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1853.13
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OC)c3)nc3ccsc23)c1
InChIKey: FRRYSADCCQUBKJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using FAM-labelled peptide as substrate incubated for 10 mins in presence of ATP measured by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.48, ALogP 5.36, HBA 7, HBD 2, PSA 85.37, QED 0.39
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccnc(Cl)c3)cc21
InChIKey: QQYPXKBNPJWAFV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.83, ALogP 4.69, HBA 6, HBD 1, PSA 86.47, QED 0.46
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc(-c3c(-c4nc[nH]n4)sc(N4CCOCC4)c3C#N)cc2)cc1
InChIKey: RWQHKNWFXHAPIB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 496.56, ALogP 4.42, HBA 8, HBD 3, PSA 142.75, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(Cn3cc(F)c(=O)[nH]c3=O)nn2)cc1
InChIKey: ZZVSKGLCVXEUBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 366.33, ALogP -1.05, HBA 8, HBD 2, PSA 145.73, QED 0.6
Compound (SMILES): COCc1ccnc2c1CC[C@@H]1CNCCN21
InChIKey: JZNPRZRCDYEBIG-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Radioligand Binding Assay: Radioligand binding assays were performed using the commercially available 5-HT2 receptor agonist [125I]DOI as the radioligand and nonspecific binding was determined in the presence of unlabeled DOI at a saturating concentration of 10 μM. Competition experiments utilized 5-HT2 receptor expressing HEK293 cell membranes obtained as described in Example 3 (15-25 μg membrane protein/well) and radioligand at final assay concentrations of 0.4 to 0.6 nM. Experiments comprised addition of 95 μL of assay buffer (20 mM HEPES, pH 7.4, 10 mM MgCl2), 50 μL of membranes, 50 μL of radioligand stock, and 5 μL of test compound diluted in assay buffer to 96-well microtiter plates, which were then incubated for 1 h at room temperature. Assay incubations were terminated by rapid filtration through PerkinElmer F/C filtration plates under reduced pressure using a 96-well Packard filtration apparatus, followed by washing three times with ice cold assay buffer. Plates were then dried at 45° C. for a minimum of 2 h. Finally, 25 μL of BetaScint scintillation cocktail was added to each well and the plates were counted in a Packard TopCount scintillation counter. In each competition study, test compounds were dosed at ten concentrations with triplicate determinations at each test concentration.
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 233.31, ALogP 0.95, HBA 4, HBD 1, PSA 37.39, QED 0.83
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCOc2cccc3ccccc23)[C@@H](O)[C@H]1O
InChIKey: WSSQXMUCGGCMPJ-GUYMFIDCSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki = 25240 nM (pChEMBL 4.599999904632568)
Descriptors: MW 656.76, ALogP 3.15, HBA 13, HBD 4, PSA 201.01, QED 0.12
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@@H](C)C(=O)O)cc2OC2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1Cl
InChIKey: CEDOVDFAPKPYNH-AWEZNQCLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 583.47, ALogP 4.86, HBA 6, HBD 4, PSA 150.06, QED 0.36
Compound (SMILES): CC(=O)Nc1cc(Nc2ccc(F)c(OC(C)C)c2)c2cc(C(=O)O)[nH]c2c1
InChIKey: RIMUMTXOPYCBCS-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 385.4, ALogP 4.49, HBA 4, HBD 4, PSA 103.45, QED 0.5
Compound (SMILES): CC[C@@]1(O)CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)C1
InChIKey: VYQTWOHAGUWLGB-UPCLLVRISA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 502.54, ALogP 3.79, HBA 6, HBD 4, PSA 106.17, QED 0.42
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: DDRBOOUOUSFWET-BFHYXJOUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of TNF-induced MMP2 isolated from human HT-1080 cell medium by fluorometric assay
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 355.48, ALogP 1.62, HBA 4, HBD 4, PSA 107.53, QED 0.29
Compound (SMILES): Nc1ncc(-c2cnc(C3CCNCC3)s2)cc1OC1CCCCC1
InChIKey: CICFKBGCTSMYPL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) transfected in human 293T cells co-transfected with GFP-fused PKCtheta assessed as reduction in PKCtheta phosphorylation by ELISA
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 358.51, ALogP 3.97, HBA 6, HBD 2, PSA 73.06, QED 0.87
Compound (SMILES): C[C@H](C(=O)N[C@@H](CO)c1ccc(OCC2CC(F)(F)C2)cc1)c1ccccc1
InChIKey: WRLWQMPTNQSWDZ-YWZLYKJASA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 389.44, ALogP 4.06, HBA 3, HBD 2, PSA 58.56, QED 0.72
Compound (SMILES): C[C@H]1CCNC[C@@H]1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: LTNGKOAIMLLMQU-ZBEGNZNMSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 341.85, ALogP 3.69, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): CCNc1ncc2c(n1)N(C)CCN(c1cccc(O[C@@H](CCNC)c3cccs3)c1)C2=O
InChIKey: JRMKRCWDAUYJRA-FQEVSTJZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 466.61, ALogP 3.8, HBA 8, HBD 2, PSA 82.62, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: RJJNWILFDKHGKQ-BZLNZXHJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1622.86
Compound (SMILES): COc1cc(F)ccc1-c1nc(Nc2ccc3c(N4CCN(C)CC4)c(C(C)=O)c(=O)oc3c2)ncc1Cl
InChIKey: PYICIQOHSCQPIT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 537.98, ALogP 4.75, HBA 9, HBD 1, PSA 100.8, QED 0.28