lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1N=C(NCCc2ccc(O)c(O)c2)S/C1=C\c1ccc(-c2cccc(Cl)c2)o1
InChIKey: LZOMQMCUPRESGU-NDENLUEZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 440.91, ALogP 4.81, HBA 6, HBD 3, PSA 95.06, QED 0.39
Compound (SMILES): C1=C(/C=C/c2ccc3cc(C4=NCCN4)[nH]c3c2)Cc2cc(C3=NCCN3)ccc21
InChIKey: RTLVMIOTSQVHFT-OWOJBTEDSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human His-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H4-20 as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.49, ALogP 3.52, HBA 4, HBD 3, PSA 64.57, QED 0.64
Compound (SMILES): N=C(N)NCCC[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(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(N)=O
InChIKey: UVDZRYDWESJRQX-TZPCGENMSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells pre-incubated for 10 mins in presence of SAM and SAHH before RCC1-6 addition and measured after 15 mins by fluorescence based SAHH-coupled assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1313.59
Compound (SMILES): NC(=O)C1CCN(C(=O)c2ccc3nc(Nc4ccc(-c5nc(N6CCOCC6)nc(N6CCOCC6)n5)cc4)[nH]c3c2)CC1
InChIKey: UETDLJCTQLLSIT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 612.7, ALogP 2.17, HBA 11, HBD 3, PSA 167.72, QED 0.28
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1cccc(F)c1)c1ccc2ccccc2c1
InChIKey: PEUBRJWCXGVXAM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H] Spiperone from rat striatum dopamine D2 receptor measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 388.49, ALogP 4.9, HBA 2, HBD 1, PSA 32.34, QED 0.69
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)NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1)C(C)C
InChIKey: BMXCXBJSVCRIJV-FDISYFBBSA-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 1051.26
Compound (SMILES): CCN(CC)c1cc(C)c2cc(NC(=O)/C=C/c3ccc4ccoc4c3)ccc2n1
InChIKey: XJTKERMUPIMOCY-YRNVUSSQSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Inhibition of recombinant human N-terminal His6-tagged 53BP1 TTD (1484 to1603 residues) expressed in Escherichia coli BL21 (DE3) cells using Biotin-H4K2Ome2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.49, ALogP 5.79, HBA 4, HBD 1, PSA 58.37, QED 0.42
Compound (SMILES): Nc1cccnc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: RRRMACAZSMFOKV-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC1 expressed in HEK293F cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 525.64, ALogP 4.74, HBA 7, HBD 4, PSA 138.68, QED 0.19
Compound (SMILES): Cc1nc(CN2CCC[C@H]2c2ncccc2C)cc(N2CCC(N(C)C)CC2)n1
InChIKey: BWQKYAVBAHLVDB-NRFANRHFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CD4-positive T cells assessed as inhibition of CXCL12-induced cytosolic calcium flux preincubated for 20 mins followed by CXCL12 addition by calcium 4 dye based FLIPR TETRA analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 394.57, ALogP 3.36, HBA 6, HBD 0, PSA 48.39, QED 0.78
Compound (SMILES): O=C(NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)[C@@H]1CCCN1
InChIKey: XNUOLEFJKLTZAN-KRWDZBQOSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 375.44, ALogP 1.68, HBA 6, HBD 3, PSA 100, QED 0.49
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCC(=O)N2CCN([C@H]3CC[C@@H](Nc4ncnn5ccc(C(C)C)c45)CC3)CC2)C(C)(C)C)cc1
InChIKey: IFCPJXPVZMDESB-OVKKYJFHSA-N
Target: Interleukin-1 receptor-associated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y616
Assay: Inhibition of kinase tracer 236 binding to recombinant human full-length GST-tagged IRAK3 expressed in insect cells by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1044.33
Compound (SMILES): Cc1ccoc1C(=O)Nc1cc(F)c(N2C(=O)c3cccc(Cl)c3C2=O)c(F)c1F
InChIKey: PKLJSDSDRYJRNX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 in presence of EC20 concentration of glutamate by calcium mobilization assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 434.76, ALogP 4.71, HBA 4, HBD 1, PSA 79.62, QED 0.48
Compound (SMILES): Cc1c(Cc2ccc(F)cc2Cl)c(=O)oc2cc(OCC(O)CN3CCC(C(N)=O)CC3)ccc12
InChIKey: DHAPHEVUNGLXTC-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 502.97, ALogP 3.42, HBA 6, HBD 2, PSA 106, QED 0.46
Compound (SMILES): COC[C@H](C)Nc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N
InChIKey: ODGIYJISIWJCTG-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in presence of dofetilide by competition binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 520.59, ALogP 1.87, HBA 9, HBD 2, PSA 143.79, QED 0.5
Compound (SMILES): CCCN1Cc2ccccc2CN2CCC1(c1ccccc1)C2
InChIKey: KZIZQMMQVKSFMN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Gi/G0-coupled mu opioid receptor expressed in human U2OS cells co-expressing EA-tagged beta-arrestin2 assessed as beta-arrestin 2 recruitment by PathHunter assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 306.45, ALogP 4.01, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): CCOc1cccc(CN2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: ASTQNHQFLDZZGQ-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 508.64, ALogP 4.85, HBA 5, HBD 1, PSA 87.15, QED 0.44
Compound (SMILES): O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCN(C(=O)OCc3ccccc3)C(c3ccccc3)C2)n1
InChIKey: UPCZATMFZMKUJQ-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 556.67, ALogP 3.65, HBA 8, HBD 1, PSA 100.13, QED 0.45
Compound (SMILES): CCCc1cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N3CCC(O)CC3)c2c(=O)[nH]1
InChIKey: XQCMRWDZMVGIFA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of FITC-GDA binding to human HSP90-beta incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 462.59, ALogP 4.09, HBA 6, HBD 2, PSA 91.22, QED 0.61
Compound (SMILES): COc1ccc(CN(CCO)Cc2nn(-c3ccccc3F)c3c2CCS(=O)(=O)O3)cc1
InChIKey: WUOBNYGVOXGOTE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 461.52, ALogP 2.28, HBA 8, HBD 1, PSA 93.89, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
InChIKey: DPFMPSWJJIWBOL-GSDHBNRESA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of human 20S constitutive proteasome beta 1 subunit caspase-like activity using fluorogenic peptide Ac-nLPnLD-AMC as substrate in presence of PA28alpha incubated for 1 to 2 hrs by fluorescence microplate reader assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 616.59
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ncnc2cc1OCCN1CCOCC1
InChIKey: YDQADFBBNGXWBN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 652.66, ALogP 6.07, HBA 10, HBD 2, PSA 123.72, QED 0.18
Compound (SMILES): COc1c(C)c2c(c(O)c1C[C@H]1C[C@]1(C)CCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)OC2
InChIKey: NGENHIWQQFTCNF-RZFZLAGVSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as apparent inhibition constant using NAD as substrate by fluorescence assay
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 511.92, ALogP 6.04, HBA 5, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1ccc[nH]1
InChIKey: VNWNUONWSWJHTG-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 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 481.58, ALogP 5.99, HBA 4, HBD 3, PSA 83.22, QED 0.25
Compound (SMILES): CNC(=O)c1cnc2[nH]cc(-c3cc(OC)c4ncccc4c3)c2c1
InChIKey: JADLORYTDWUCHF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 332.36, ALogP 3.15, HBA 4, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): COCCn1cc(-c2nc(N[C@H]3CCCNC3)ncc2Cl)c2ccccc21
InChIKey: LYFPDGWQUMFLHG-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 385.9, ALogP 3.56, HBA 6, HBD 2, PSA 64, QED 0.68
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)(C)CO)c(N)c3C(N)=O)ccc2n1
InChIKey: AMRBLXGLBJWODT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Qpatch assay
Measurement: IC50 > 21500 nM (pChEMBL 4.668000221252441)
Descriptors: MW 369.43, ALogP 1.91, HBA 7, HBD 3, PSA 129.28, QED 0.61
Compound (SMILES): Cc1n[nH]cc1-c1cnc(N)c(O[C@@H](C)c2cc(F)ccc2-n2cccn2)c1
InChIKey: NLKNKFKEIUZQIO-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by dofetilide fluorescence polarization binding assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 378.41, ALogP 3.83, HBA 6, HBD 2, PSA 94.64, QED 0.55
Compound (SMILES): Cc1c(Cl)nnc2sc(C(=O)NC3CN(c4ccnc(F)c4Cl)C3)c(N)c12
InChIKey: BIUUTDIZHYNHOY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 427.29, ALogP 3.04, HBA 7, HBD 2, PSA 97.03, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(/C(=C(\CCCOC(C)=O)c2ccccc2)c2ccc(C3CCN(C4CC4)CC3)cc2)cc1.Cl
InChIKey: XGIKQKWHIFWZAN-LOSWNTLOSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.72, ALogP 7.29, HBA 4, HBD 1, PSA 58.64, QED 0.17
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCNC(=O)CCCC(=O)Nc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: WLLGUIOFCHSFOU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 1050.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: HAYWJEZMICCTIU-XMJZAQSYSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 3538.04
Compound (SMILES): Cc1cc2onc(C)c2cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: WVQSMAJTSMTSRZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 320.35, ALogP 3.38, HBA 4, HBD 1, PSA 72.2, QED 0.8
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: RELGDHKISWTSBN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 (unknown origin) measured after 2 hrs by HTRF assay
Measurement: IC50 = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 639.15, ALogP 7.56, HBA 7, HBD 1, PSA 101.25, QED 0.19
Compound (SMILES): Nc1ccc(Oc2nc(/C=C/c3ccccc3)nc3ccccc23)cc1
InChIKey: IOURGRJVUDVFPZ-XNTDXEJSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGE2 production using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 339.4, ALogP 5.17, HBA 4, HBD 1, PSA 61.03, QED 0.52
Compound (SMILES): CNC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ccc(C#N)cn3)ccc1F)N=C(N)S2
InChIKey: XXLIOBKVJNBTMS-ZKMBLFMTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In Vitro Enzymatic BACE1 and BACE2 FRET (Fluorescence Resonance Energy Transfer) Assays: The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequently transfected into mammalian cell lines. These recombinant proteins were further purified using Ni-NTA affinity chromatography (Qiagen). The assay buffer used in these screens was 0.05M acetate, pH 4.5, 8% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.02 nM for BACE1 and 0.64 nM for BACE2) is pre-incubated for one hour with inhibitors, typically in about 1 uL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50 nM) and the combination is incubated for one hour. The FRET assay is terminated by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 590 nm).
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 439.49, ALogP 3.34, HBA 6, HBD 2, PSA 104.16, QED 0.76
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)C)cc1C(C)(C)C
InChIKey: HIAGHXGOPIEIAM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 293.45, ALogP 3.9, HBA 3, HBD 1, PSA 46.92, QED 0.84
Compound (SMILES): O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3ccc(F)c(O)c3)nc21)NO
InChIKey: OAHXCGZZQBKUGR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substrate measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 458.49, ALogP 2.63, HBA 9, HBD 3, PSA 125.63, QED 0.25
Compound (SMILES): CC(=O)Nc1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4cc(C)c(C)cc4[nH]3)C2)cc1
InChIKey: BTFQJFZPYGOKLE-KNQAVFIVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 410.49, ALogP 3.88, HBA 4, HBD 2, PSA 70.25, QED 0.65
Compound (SMILES): C[C@H]1CN(C(=O)N2CCNc3cc(Cl)ccc32)CCN1c1ccccn1
InChIKey: OLMWBKRZIIJUSJ-AWEZNQCLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 371.87, ALogP 3.3, HBA 4, HBD 1, PSA 51.71, QED 0.84
Compound (SMILES): Nc1ccc(-c2cn(Cc3cc(C(=O)O)cc(-c4ccccc4C(=O)O)c3)nn2)cc1
InChIKey: FYERRKSHYCRQRO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5K5
Assay: Inhibition of N-terminal His6-tagged recombinant human UCHL5 expressed in Escherichia coli BL21 (DE3) codon cells assessed as reduction in cleavage of Ubiquitin-Rhodamine110-glycine to Ubiquitin and Rhodamine110-glycine using Ub-Rho 110 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 80500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 414.42, ALogP 3.64, HBA 6, HBD 3, PSA 131.33, QED 0.41
Compound (SMILES): CC(C)(C)c1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1
InChIKey: FGNPKMRRBOIDGA-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR in Pseudomonas aeruginosa PAO1 L harboring mCTX:PpqsA-lux fusion protein measured every 30 mins for 24 hrs by luminescence reporter gene assay
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 333.84, ALogP 3.85, HBA 5, HBD 0, PSA 47.78, QED 0.72
Compound (SMILES): Cc1cc2nc(N3CCN(Cc4ccc(F)cc4F)CC3)c(N[C@H]3CCOC3)nc2cn1
InChIKey: GRDAYWXIYUFUTM-SFHVURJKSA-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 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 440.5, ALogP 3.13, HBA 7, HBD 1, PSA 66.41, QED 0.65
Compound (SMILES): O=C(CCNc1ccc([N+](=O)[O-])c2nonc12)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: XJITUAXHAOUEQZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 (DE3) using tryptophan as substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 593.33, ALogP 2.69, HBA 13, HBD 5, PSA 218.76, QED 0.04
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCCN(Cc2cccc(OC)c2)CC1
InChIKey: BFQFIEBDESUTCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 8.61 nM (pChEMBL 8.0600004196167)
Descriptors: MW 407.52, ALogP 3.4, HBA 5, HBD 3, PSA 82.28, QED 0.58
Compound (SMILES): COc1cc(C(=O)N2CC(C)CCC2CCO)cc2nc(NCc3cccc(Cl)c3)oc12
InChIKey: MOYRYTJNYPCUMV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 457.96, ALogP 4.73, HBA 6, HBD 2, PSA 87.83, QED 0.53
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: OOOTWPYQOQWVHB-MOVYNIQHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.57, ALogP 3.4, HBA 6, HBD 2, PSA 90.46, QED 0.53
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NC(C)CC)cc1
InChIKey: ZBPODJCQDQRNGJ-DOTFVUQSSA-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 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 438.61, ALogP 5.38, HBA 3, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): Nc1ncc(-c2ccc(C3(C(=O)O)CCOCC3)cc2)cc1-c1ccc(Cl)cc1
InChIKey: RAOXSWWFWQVTNV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.89, ALogP 4.78, HBA 4, HBD 2, PSA 85.44, QED 0.65
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc5c(n4)NC(=O)CS5)CO3)c2c1
InChIKey: IDBNSMFFTLKKMN-VVONHTQRSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 as substrate by gel electrophoresis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 480.55, ALogP 2.79, HBA 8, HBD 2, PSA 111.67, QED 0.55
Compound (SMILES): CC1(C)C2C(=O)N(c3ccc(NC(=O)c4ccccn4)cc3)C(=O)C21
InChIKey: MALZZUSCDPMFGK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 335.36, ALogP 2.48, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): CCCCCNNC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: HAPPIMWTPPPDNS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition Assay: Recombinant HDACs 1, 2, and 3 (BPS Biosciences) were diluted to a concentration of 1 nM in HDAC buffer. 10 uL of this solution was added in 96-well format to black U-bottom plates. 10 uL of serially diluted inhibitor was added and a 2 hour pre incubation occurred at room temperature. 50 μM (final) of Acetylated Lysine-Aminomethyl coumarin-BOC in HDAC buffer solution was added and a second 2 hour incubation occurred at room temperature. 5 mg/mL trypsin, 1 μM trichostatin A solution in HDAC buffer was added to quench the reaction. Fluorescence was read at 360 (ex.)/460 (em.) using a Tecan M200 Pro. Data were normalized to control wells containing no inhibitor. IC50's were determined using GraphPad Prism's built in log(inhibitor) vs. normalized responseVariable slope function.
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 339.44, ALogP 3.04, HBA 3, HBD 3, PSA 70.23, QED 0.49
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCNCC2)c2ccccc12
InChIKey: TTZAIUFQJUVFEZ-MRXNPFEDSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins followed by addition of [3H]-SAM measured after 2 hrs by Topcount scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 436.56, ALogP 3.45, HBA 5, HBD 3, PSA 88.15, QED 0.55
Compound (SMILES): Nc1ncc(-c2ccc(OC3(C(=O)O)CCCC3)cc2)cc1-c1ccc(Cl)cc1
InChIKey: KXZBNSVDQALHIB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 408.89, ALogP 5.43, HBA 4, HBD 2, PSA 85.44, QED 0.59
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C1CCc2onc(O)c2C1)c1sccc1C
InChIKey: ZFGNKGXSCJMQFX-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 414.6, ALogP 5.43, HBA 6, HBD 1, PSA 49.5, QED 0.58
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3ccncc3)ccc12
InChIKey: BZZOUGBMUGAZRL-INIZCTEOSA-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 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 438.46, ALogP 4.87, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): COc1cc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)ccc1O
InChIKey: CQYCTLSWCZSZBJ-HMUYFDHHSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of recombinant human SRPK1 expressed in Escherichia coli using RS peptide as substrate incubated for 15 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 370.31, ALogP 2.58, HBA 6, HBD 2, PSA 98.34, QED 0.78
Compound (SMILES): CCCN1CC[C@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@@H](C(=O)NC2(c3ncccn3)CC2)C1
InChIKey: MAPFYIFELGDXNA-ICSRJNTNSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 510.55, ALogP 3.05, HBA 7, HBD 2, PSA 113.25, QED 0.48
Compound (SMILES): CCCCCn1c(-c2ccco2)nc2c(N(C)CCCO)nccc21
InChIKey: FXTXXZMNWIDRNU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate incubated for 20 mins measured by Kinase Glo reagent based microplate reader assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 342.44, ALogP 3.7, HBA 6, HBD 1, PSA 67.32, QED 0.6
Compound (SMILES): CC(C)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](N)CCCNC(=N)N)C(=O)O
InChIKey: FFSLONNNXGGUFO-KEOOTSPTSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 703.85, ALogP -1.64, HBA 9, HBD 12, PSA 314.96, QED 0.04
Compound (SMILES): CCN(C)C(=O)Oc1ccc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)cc1OC
InChIKey: IWQVOBYFNTVEOD-ACCUITESSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.55, ALogP 4.64, HBA 4, HBD 0, PSA 59.08, QED 0.59
Compound (SMILES): COC(=O)c1cc(-c2sc(-c3ccccc3)nc2C)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: OIVAQRZSLJMUMK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovine COX-1 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 454.53, ALogP 3.41, HBA 8, HBD 1, PSA 117.17, QED 0.46
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OC(C)C
InChIKey: IOTWCKHUEXDRAB-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 = 330.1 nM (pChEMBL 6.480000019073486)
Descriptors: MW 573.72, ALogP 4.42, HBA 9, HBD 4, PSA 130.16, QED 0.19
Compound (SMILES): CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)cc(C(C)(C)O)c2n1
InChIKey: KEBMHOLJHTZDRZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 450.46, ALogP 4.09, HBA 6, HBD 3, PSA 100.27, QED 0.53
Compound (SMILES): O=C(CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12)Nc1ccccc1F
InChIKey: HAJFVAFAAXHGTG-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 9890 nM (pChEMBL 5)
Descriptors: MW 490.51, ALogP 4.88, HBA 9, HBD 1, PSA 137.46, QED 0.12
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1N1CCC(Cc2ccccc2)CC1)Nc1cccc2c(=O)[nH]ccc12
InChIKey: DOWPORDQEBWYCS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in CHO cells assessed as stimulation of calcium uptake by 45Ca2+ uptake assay
Measurement: EC50 = 5.81 nM (pChEMBL 8.239999771118164)
Descriptors: MW 535.57, ALogP 5.72, HBA 4, HBD 3, PSA 90.12, QED 0.29
Compound (SMILES): COc1ccccc1/C=C/C(=N\NC(=O)Cn1c(=O)oc2ccc(Cl)cc21)c1ccccc1
InChIKey: LPASNIOHJFWHJR-LSPNWHOCSA-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 461.91, ALogP 4.49, HBA 6, HBD 1, PSA 85.83, QED 0.32
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(CCc2ccccc2F)C1=O
InChIKey: RMEKBOFUQAIQPI-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 whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.53, ALogP 3.69, HBA 3, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): O=C(N/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCc2ncnc(Nc3cccc(Br)c3)c2C1
InChIKey: VWOWHTLJLIYBBC-AOJZPQQRSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins under shaking condition followed by substrate addition and measured after 45 mins by fluorescence assay
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 587.32, ALogP 6.12, HBA 5, HBD 2, PSA 82.51, QED 0.22
Compound (SMILES): CC(Cc1ccncc1)Nc1nccc(-c2cnn(-c3ccccc3F)c2)n1
InChIKey: RUFKFLZENHCXOQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-tagged DYRK1B (unknown origin) incubated for 30 mins using DYRKtide by ADP-Glo assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.42, ALogP 3.91, HBA 6, HBD 1, PSA 68.52, QED 0.55
Compound (SMILES): CC(C)NCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1)c1ccc(Br)cc1
InChIKey: SHACRKFNTGQAKH-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of full length human Akt3 S472D mutant using GRPRTSSFAEGKK as substrate incubated for 40 mins by scintillation counting method
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 528.52, ALogP 4.37, HBA 6, HBD 1, PSA 61.36, QED 0.52
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN2CCCC2CN)c1
InChIKey: FXPKSHAXQRAAMT-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.56, ALogP 3.69, HBA 7, HBD 2, PSA 97.27, QED 0.48
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3ccc4ccncc4c3)ccc12
InChIKey: IJMXMWWSKLBXFF-FQEVSTJZSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 488.52, ALogP 6.02, HBA 5, HBD 3, PSA 78.52, QED 0.29
Compound (SMILES): Fc1ccc(CN2CCC3(CC2)NCCc2c3[nH]c3ccc(Br)cc23)c(F)c1
InChIKey: WLIUUJWBDOCBSB-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR N1303K mutant (unknown origin) expressed in rat FRT cells assessed as increase in VX-770-stimulated chloride current in presence of forskolin by short circuit method
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 446.34, ALogP 4.85, HBA 2, HBD 2, PSA 31.06, QED 0.59
Compound (SMILES): Cc1cc(-c2c[nH]c3ncccc23)cc2cccnc12.Cl
InChIKey: CLPPRTBPZGASGR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 259.31, ALogP 4.09, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2[nH]cc(-c3cc(F)c4ncccc4c3)c2c1
InChIKey: UDZZFGIWCOHTOH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 396.43, ALogP 4.85, HBA 3, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC1CCCN(Cc2ccc(OC)cc2)CC1
InChIKey: UDBFPLNBZWUERI-FZNWDQQTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate measured for 5 mins by Ellman's method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 504.72, ALogP 5.29, HBA 4, HBD 3, PSA 69.39, QED 0.28
Compound (SMILES): CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ncc(-c6ccncc6)cc45)cc23)c1
InChIKey: RWXXQTJPPPDLKN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.57, ALogP 5.95, HBA 5, HBD 3, PSA 85.52, QED 0.26
Compound (SMILES): CC1N(S(=O)(=O)c2ccccc2)c2ccc(C(=O)NCc3ccccc3Cl)cc2C1(C)C
InChIKey: LFTWTAHUDUFFGU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3059 nM (pChEMBL 5.510000228881836)
Descriptors: MW 469.01, ALogP 5.15, HBA 3, HBD 1, PSA 66.48, QED 0.56
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)N(CC)CCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: XGHGKGOFDKUMIW-QFIPXVFZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 457.54, ALogP 2.84, HBA 6, HBD 1, PSA 99.49, QED 0.43
Compound (SMILES): N#Cc1ccc(N2C(=O)C3CCc4cc(-c5ccn(C6CC6)n5)ccc4N3C2=S)cc1C(F)(F)F
InChIKey: XQHVKFKUDILNHJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) expressed in HEK293 cells using DHT as substrate preincubated for 30 mins followed by substrate addition measured after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 4527 nM (pChEMBL 5.340000152587891)
Descriptors: MW 493.51, ALogP 5.23, HBA 5, HBD 0, PSA 65.16, QED 0.47
Compound (SMILES): CC1(C)C[C@@H](C(N)=O)N(Cc2ccc(OCc3cccc(F)c3)cc2)C1
InChIKey: HFVPWDUISWUPNM-IBGZPJMESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 = 17490 nM (pChEMBL 4.760000228881836)
Descriptors: MW 356.44, ALogP 3.49, HBA 3, HBD 1, PSA 55.56, QED 0.86
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccc(OC)c(OC)c2)CC1
InChIKey: XYAGCTLZTXSMKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 423.52, ALogP 3.02, HBA 6, HBD 3, PSA 91.51, QED 0.54
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(N)=O)cc1F
InChIKey: PADUSOFNXSUKNK-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: In Vitro Test of Inhibition of Human FP Receptor Activity (B-1A): For the characterization of test substances in respect of FP antagonism, PGF2α-induced calcium flux in FP-expressing CHEM1 cells (Millipore, HTS093C) was used.3000 cells in 25 μl of full medium [DMEM F12, 10% FCS, 1.35 mM sodium pyruvate, 20 mM HEPES, 4 mM GlutaMAX, 2% sodium bicarbonate, 1% Pen/Strep, 1% 100× non-essential amino acids] are sown per well of a 384 multititer plate (from Greiner, TC plate, black with clear base) and incubated at 37° C./5% CO2 for 24 hours. Prior to the measurement, the medium is replaced by 30 μl of Fluo-8 AM loading buffer [calcium-free Tyrode (130 mM NaCl, 5 mM KCl, 20 mM HEPES, 1 mM MgCl2, 4.8 mM NaHCO3, pH 7.4), 2 mM CaCl2, 1× SmartBlock (from CANDOR Bioscience GmbH), 4.5 mM Probenecid, 5 μM Fluo-8 AM, 0.016% Pluronic, 0.04% Brilliant black] and incubated at 37° C./5% CO2 for 30 minutes. The test substance is prepared in DMSO in various concentrations as a dose-response curve (starting concentration 10 mM, dilution factor 3.16) and prediluted 1:50 with calcium-free Tyrode/2 mM CaCl2. 10 μl of the prediluted substance solution are added to the Fluo-8-laden cells and incubated at 37° C./5% CO2 for 10 minutes. The FP receptor is activated by adding 20 μl of 3 nM (final concentration) PGF2α in calcium-free Tyrode/2 mM CaCl2/0.04% Brilliant black, and the calcium flux is determined by measuring the fluorescence at ex. 470 nm/em. 525 nm in a fluorescence measuring instrument (FLIPR Tetra, Molecular Devices) for 120 seconds.
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 478.32, ALogP 5.46, HBA 3, HBD 2, PSA 85.08, QED 0.41
Compound (SMILES): COc1cc(OC)c2c(N3CCN(C)CC3)nc(-c3cc(C)c(OCC(=O)NO)c(C)c3)nc2c1
InChIKey: FSKPLMRCFOWHTF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human His-tagged HDAC6 expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 481.55, ALogP 2.57, HBA 9, HBD 2, PSA 109.28, QED 0.39
Compound (SMILES): CC(C)Nc1nc2ccccn2c1-c1ccc(O)cc1
InChIKey: KPRMDZKEUJUSHL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using di-ubiquitin as substrate by fluorescence based assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.33, ALogP 3.53, HBA 4, HBD 2, PSA 49.56, QED 0.76
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)c(=O)n2C)cc1
InChIKey: BZQUYIKUKRZLHE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as induction of cell differentiation by measuring CD11b expression incubated for 96 hrs by FACS assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 417.49, ALogP 3.36, HBA 6, HBD 1, PSA 87.94, QED 0.71
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2nn(C)c3ccccc23)n1
InChIKey: WPFBUUSCOAZOGQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 259.3 nM (pChEMBL 6.590000152587891)
Descriptors: MW 376.42, ALogP 3.45, HBA 7, HBD 2, PSA 102.55, QED 0.57
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: IKBQHNYWAGFECR-IAGOWNOFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 383.5, ALogP 2.07, HBA 5, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2CCNc3cc(Cl)ccc32)CC1
InChIKey: BAIVKPDXBUZUCJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 370.88, ALogP 3.82, HBA 3, HBD 1, PSA 38.82, QED 0.83