lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cn1
InChIKey: RAEQCNSUDIRZQO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 405.46, ALogP 4.34, HBA 7, HBD 2, PSA 102.5, QED 0.45
Compound (SMILES): Clc1ccc2ncc(-c3cccnc3)n2n1
InChIKey: FFYSXJWQSSBECR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 230.66, ALogP 2.44, HBA 4, HBD 0, PSA 43.08, QED 0.64
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2-c1ccc(C)cc1
InChIKey: RIFOQQSIKKDKLT-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-Bid-BH3 peptide binding to Bcl2 (unknown origin) pre-incubated for 30 mins followed by further incubation with 5-FAM-Bid-BH3 peptide for 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 527.99, ALogP 4.87, HBA 7, HBD 1, PSA 120.54, QED 0.27
Compound (SMILES): CC(=O)N1Cc2ncnc(Oc3ccc4c(ccn4C(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c3)c2C[C@@H]1C
InChIKey: VOMJUZRBQBHXBW-AWEZNQCLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse Ba/F3 cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 540.5, ALogP 5.18, HBA 8, HBD 1, PSA 115.38, QED 0.38
Compound (SMILES): O=C(O)c1cccc(Cc2c(C3CC3)nn3cc(Cl)ccc23)n1
InChIKey: SOODQZWZJKCSFM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 327.77, ALogP 3.55, HBA 4, HBD 1, PSA 67.49, QED 0.8
Compound (SMILES): Cc1nn(-c2ccccc2)c(Oc2ccc(-c3nc4cc([N+](=O)[O-])ccc4[nH]3)cc2)c1[N+](=O)[O-]
InChIKey: CQFZJNWGLMMMCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by ELISA based spectrophotometric analysis
Measurement: IC50 = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 456.42, ALogP 5.33, HBA 8, HBD 1, PSA 142.01, QED 0.27
Compound (SMILES): COc1cc2c(OC[C@H]3NC(=O)[C@@H](C)[C@H]3C)nccc2cc1C(N)=O
InChIKey: LJNLHXYPMKVXJQ-ISTVAULSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in presence of ATP measured after 60 mins by DELFIA method
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 343.38, ALogP 1.49, HBA 5, HBD 2, PSA 103.54, QED 0.86
Compound (SMILES): Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc([C@H]3CNCCC3(F)F)n2)n1
InChIKey: OIZRMKSUYVZCDN-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 407.43, ALogP 3.29, HBA 7, HBD 1, PSA 81.41, QED 0.56
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccc(NC(=O)C4CC4)cc3)nc(N3CCN(C)CC3)n2)n[nH]1
InChIKey: DQEFDSYVRUPKNF-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 448.54, ALogP 2.49, HBA 9, HBD 4, PSA 126.99, QED 0.43
Compound (SMILES): Cc1cccc(C(=O)NC2C(=O)N=NN2CCC(C)C)n1
InChIKey: VEUGHHLWMLIEBQ-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Displacement of [3H]-neurotensin from human His6-tagged sortilin pretreated for 30 mins followed by [3H]-neurotensin addition after 6 hrs measured for 360 secs by SPA
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.34, ALogP 1.7, HBA 5, HBD 1, PSA 87.02, QED 0.89
Compound (SMILES): NC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(OCc3ccccn3)c(Cl)cc21
InChIKey: GOMLCADQIDHADZ-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.74, ALogP 2.7, HBA 6, HBD 1, PSA 94.56, QED 0.74
Compound (SMILES): Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ncc(C2CC2)cn1
InChIKey: FFXHCJKHCKSBRF-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay
Measurement: IC50 = 1012.7 nM (pChEMBL 6)
Descriptors: MW 387.45, ALogP 2.31, HBA 9, HBD 0, PSA 90.44, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3ccccc3C)cc1C(N)=O)C2.[Br-]
InChIKey: ALDUTPHPQQCBII-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.51, ALogP 3.04, HBA 4, HBD 1, PSA 82.5, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(CCNC(=O)c2ccc3[nH]cnc3c2)cc1)NO
InChIKey: SZQAXLMTYSULKA-VMPITWQZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 350.38, ALogP 2.05, HBA 4, HBD 4, PSA 107.11, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: MTNUEGLJXSGOLS-AGGMCKPSSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2 receptor expressed in CHO cell membranes after 120 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1834.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)O
InChIKey: HWONCQFYVPJQAU-JVHWHSFSSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53 binding to MDM2 (unknown origin) after 30 mins by SPR analysis
Measurement: Kd = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 1441.6
Compound (SMILES): Cc1cc(Nc2nc(C(=O)NC3CCNCC3)nc3ccc(Cl)cc23)n[nH]1
InChIKey: BTHQCLQSAJRZKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 385.86, ALogP 2.54, HBA 6, HBD 4, PSA 107.62, QED 0.55
Compound (SMILES): NC(=O)c1cnc(N(CCO)[C@H]2CCCNC2)c2cc(-c3ccccc3)sc12
InChIKey: BQBJXHAMNNFKEE-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin-induced G2/M phase arrest
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 396.52, ALogP 2.61, HBA 6, HBD 3, PSA 91.48, QED 0.6
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(-c4ccco4)ncn3)CC2)c2cc[nH]c2c1=O
InChIKey: DWGXWHDMMGTNIT-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged TAF1 bromodomain 2 (unknown origin) expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 458.52, ALogP 3.31, HBA 7, HBD 1, PSA 100.26, QED 0.45
Compound (SMILES): CCC[S+]([O-])c1sc2nc(-c3cccs3)cc(C(=O)OCC)c2c1N
InChIKey: GAZFYONUHWJNBP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 394.54, ALogP 4.3, HBA 7, HBD 1, PSA 88.27, QED 0.5
Compound (SMILES): Cc1cc(Nc2nccc3nc(-c4c(Cl)cc(C#N)cc4Cl)[nH]c23)ncn1
InChIKey: YFSPSGACYXXNNF-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by biochemical assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 396.24, ALogP 4.65, HBA 6, HBD 2, PSA 103.17, QED 0.52
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccccc1Cl
InChIKey: BPIOFONJRYTCQB-MDZDMXLPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase RNase-associated RNase H activity using RNA/DNA template-primer as substrate
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 359.81, ALogP 3.29, HBA 5, HBD 0, PSA 65.37, QED 0.31
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccs4)c(F)cc3F)cc1OC2
InChIKey: RVQWHBDNQHKJEP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK in human whole blood assessed as reduction in TNF-alpha release after 10 mins by ELISA
Measurement: IC50 = 151.5 nM (pChEMBL 6.820000171661377)
Descriptors: MW 618.66, ALogP 5.21, HBA 8, HBD 3, PSA 109, QED 0.25
Compound (SMILES): Cc1cc(Oc2cnc(C3CC3)nc2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: PVQVLUXDXQETGV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 365.37, ALogP 3.64, HBA 6, HBD 1, PSA 89.89, QED 0.74
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)N(CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: STZZNAYEGOZAIA-ZJYHGZGPSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ receptor expressed in CHO cell membranes after 3 hrs by Wallac gamma counting
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 2188.42
Compound (SMILES): NC(=O)n1cc(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccccc21
InChIKey: RAIHBOSNAXYMNI-PJSAGSTRSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant human complement factor D catalytic domain using Z-Lys-thiobenzylester as substrate preincubated for 1 hr followed by substrate addition by 2,4-dinitrobenzenesulfonyl-2,7-desmethyl-fluorecein probe based spectrofluorimetric assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 504.44, ALogP 3.78, HBA 5, HBD 2, PSA 106.66, QED 0.52
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4ncc(C(=O)O)cn4)C5)cn3)n2)s1
InChIKey: RLEITKVTQCFBLE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 548.65, ALogP 4, HBA 11, HBD 2, PSA 137.33, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccccc2)cc1
InChIKey: FNCXDCCNGFASCI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 441.49, ALogP 3.09, HBA 8, HBD 3, PSA 140.2, QED 0.42
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)NS(C)(=O)=O)nc2)cc1
InChIKey: JXTCUMBCUKWAHD-MRXNPFEDSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-(R-3-hydroxymyristoyl)GlcNAc as substrate after 60 mins by OPA reagent based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.49, ALogP 0.99, HBA 6, HBD 4, PSA 137.49, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: HWYRJARYGAZROB-IFLLZMBLSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1045.41
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccc(N3CCOCC3=O)cc1)CN2C(=O)Cc1ccc(Cl)cc1
InChIKey: SKFDSULSEOUCON-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using substrate S-2238 preincubated for 30 mins followed by substrate addition measured after 20 mins by micro plate reader method
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 505.96, ALogP 3.91, HBA 5, HBD 0, PSA 79.39, QED 0.53
Compound (SMILES): c1ccc(CNCCC2CC3OC(Cc4ccccc43)O2)cc1
InChIKey: YRNWXKJBEDTEMD-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membrane incubated for 120 mins measured for 5 mins by scintillation counting method
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 309.41, ALogP 3.6, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(F)c3)nn(-c3nc(C(=O)O)cs3)c2O)cc1
InChIKey: HADCVZAHKWNLJA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 492.49, ALogP 2.92, HBA 8, HBD 3, PSA 148.4, QED 0.37
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCc1ccncc1
InChIKey: SMPHAPFHBSQQLX-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 425.56, ALogP 3.59, HBA 6, HBD 2, PSA 73.23, QED 0.38
Compound (SMILES): COc1cc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccc(S(N)(=O)=O)cc2)C3=O)c(C(=O)O)cc1OC
InChIKey: GWBGZXUNCDCECX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 539.52, ALogP 2.1, HBA 8, HBD 3, PSA 182.4, QED 0.36
Compound (SMILES): O=C1NC(=S)n2c1cc1ccc(Sc3ccccc3)cc1c2=O
InChIKey: VXAUNWASMDUUCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 338.41, ALogP 3.03, HBA 5, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): CSc1cccc2cccnc12
InChIKey: MDHLUPGPSGUEAV-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 175.26, ALogP 2.96, HBA 2, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): O=C1c2ccccc2NC(c2ccccn2)N1c1ccc(OCCn2ccnc2)cc1
InChIKey: HILFCBSUDXXTTG-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 411.47, ALogP 4.13, HBA 6, HBD 1, PSA 72.28, QED 0.52
Compound (SMILES): Cl.NCCCCN1N=C(CCc2nc3ccccc3s2)c2ccccc2N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: MNHXNINDLBPFAC-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in human urotensin-2-mediated aortic ring contraction by measuring urotensin-2 pEC50 at 10'-5M preincubated for 15 mins followed by urotensin-2 addition (Rvb = 8.61 +/- 0.05 No_unit)
Measurement: EC50 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 559.74, ALogP 7.48, HBA 5, HBD 1, PSA 74.82, QED 0.18
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccc(C)cc3)cc1)C2.[Br-]
InChIKey: CISOVYXMRAPDRI-BFVDCFMLSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 6 mins followed by substrate addition measured up to 180 sec by Ellman's method
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 386.47, ALogP 4.17, HBA 3, HBD 0, PSA 39.41, QED 0.49
Compound (SMILES): CC(C)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: BADSWYIEDNZIEB-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full length recombinant C-terminal His-tagged human acidic mammalian chitinase expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate incubated for 60 mins under shaking condition by microplate fluorometry analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 376.94, ALogP 3.21, HBA 5, HBD 2, PSA 74.07, QED 0.78
Compound (SMILES): COc1cc([C@@H]2Oc3c(O)cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)cc3[C@H]2CO)ccc1O
InChIKey: SFNRHEPTJDJBPD-FATZIPQQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase assessed as inhibition constant for free enzyme-inhibitor complex by measuring reduction in dopachrome formation using L-DOPA substrate by UV-Vis spectrophotometry
Measurement: Ki = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 480.43, ALogP 3.21, HBA 10, HBD 6, PSA 170.05, QED 0.25
Compound (SMILES): O=c1c(/C=N/c2ccc(Cl)cc2O)coc2ccc(Br)cc12
InChIKey: JUVDAQJQCCJOSX-FBCYGCLPSA-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 pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 378.61, ALogP 4.67, HBA 4, HBD 1, PSA 62.8, QED 0.66
Compound (SMILES): C=CCc1cc(OC)c(OC(C)C(OCCCCCCCC)c2ccc(O)c(OC)c2)c(OC)c1
InChIKey: HMPRJWPPAQNILT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at full length recombinant human TRPM8 expressed in HEK293 cells assessed as increase in intracellular Ca2+ level pre-incubated for 5 mins by Fluo4-AM dye-based fluorescence assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 486.65, ALogP 7.03, HBA 6, HBD 1, PSA 66.38, QED 0.19
Compound (SMILES): Cc1ccc(Oc2ncccc2NC(=O)c2ccc3c(c2)OCCCO3)c2c1CCC2
InChIKey: CGILNBOXPOLWSX-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 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 416.48, ALogP 5.08, HBA 5, HBD 1, PSA 69.68, QED 0.64
Compound (SMILES): COc1ccc(-c2cn3cc(-c4ccccc4)nc(N)c3n2)cc1
InChIKey: CSLTUTJVRWKASH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 316.36, ALogP 3.65, HBA 5, HBD 1, PSA 65.44, QED 0.63
Compound (SMILES): O=C(CN1[C@@H]2CC[C@@H]1CC(c1cccc(O)c1)C2)C1CCCCC1
InChIKey: RGJGNTYKDCKUBN-RTBURBONSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 327.47, ALogP 4.25, HBA 3, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4c3OC(F)(F)O4)CC1)CCCC2.Cl
InChIKey: QRYCBQBESQSXCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 432.47, ALogP 2.57, HBA 7, HBD 0, PSA 59.83, QED 0.74
Compound (SMILES): Cc1ccccc1NC(=O)C[C@@H](C)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21
InChIKey: XQKRRUYFPCAHGD-VGSWGCGISA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJF9
Assay: Inhibition of SPPL2a in mouse whole blood assessed as increase in CD74/p8 accumulation after 5.5 hrs by Western bot method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 420.51, ALogP 2.78, HBA 4, HBD 2, PSA 81.75, QED 0.78
Compound (SMILES): Cn1cc(O)c(=O)cc1/C=C/c1cccc(F)c1
InChIKey: MUPCNNSIFUPPIE-AATRIKPKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induced aggregation incubated for 24 hrs under dark condition by thioflavin-T based fluorometric assay
Measurement: IC50 = 19440 nM (pChEMBL 4.710000038146973)
Descriptors: MW 245.25, ALogP 2.4, HBA 3, HBD 1, PSA 42.23, QED 0.88
Compound (SMILES): Cn1cc(-c2ccncc2)c2ccncc21
InChIKey: TWAVZLGPPFVXAY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 209.25, ALogP 2.64, HBA 3, HBD 0, PSA 30.71, QED 0.62
Compound (SMILES): c1ccc(CCCC(CSC2CCCCC2)c2nnn[nH]2)cc1
InChIKey: GNZBCRVTPPFZQV-UHFFFAOYSA-N
Target: GIM-1 protein (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q704V1
Assay: Inhibition of Pseudomonas aeruginosa 6His-tagged GIM-1 (Q19 to D250 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 330.5, ALogP 4.37, HBA 4, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1)C(C)C
InChIKey: JQIBNCMMHXKYIX-DLFZDVPBSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombinant Hsp90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 664.8, ALogP 4.83, HBA 10, HBD 4, PSA 163.46, QED 0.19
Compound (SMILES): COc1ccc(CNc2c(-c3cc(Cl)ccn3)nc3ccc(Cl)cn23)cc1
InChIKey: IXOMNSUDKDUKFB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity to FXR (unknown origin) ligand binding domain by ITC assay
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 399.28, ALogP 5.32, HBA 5, HBD 1, PSA 51.45, QED 0.49
Compound (SMILES): CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](COCc2ccccc2)NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O
InChIKey: ONBLFYRZNQPUFU-UNWHFORBSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 914.09, ALogP 4.26, HBA 9, HBD 4, PSA 179.14, QED 0.15
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3cc(-c4c(-c5ccc(F)cc5)nc(SC)n4C)ccn3)cc2)c1
InChIKey: SHSDJTLZMWMUMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant 6x-His-tagged JNK3 (39 to 402 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as reduction in ATF2 phosphorylation measured after 50 mins by ELISA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 578.67, ALogP 7.13, HBA 7, HBD 3, PSA 100.94, QED 0.13
Compound (SMILES): CN1CCc2c(sc3nc(-c4cccc(Br)c4)[nH]c(=O)c23)C1
InChIKey: HAJDFRQHCCXQCE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 376.28, ALogP 3.4, HBA 4, HBD 1, PSA 48.99, QED 0.71
Compound (SMILES): Cl.N=C(N)NC(=O)OCc1cccc(-c2cnc(N3CCOCC3)nc2)c1F
InChIKey: AJIQJXLVMAPAKX-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells preincubated for 20 mins followed by [14C]-benzylamine addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 374.38, ALogP 1.24, HBA 7, HBD 3, PSA 126.45, QED 0.54
Compound (SMILES): COc1ccc(Br)cc1C(=O)N/N=C/c1c(O)ccc2ccccc12
InChIKey: XKVAKSZGHTVKGM-SRZZPIQSSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibition of human RRM1 expressed in Escherichia coli BL21-codon plus(DE3)-RIL using [14C]-ADP as substrate after 3 mins by liquid scintillation counting method
Measurement: IC50 = 16630 nM (pChEMBL 4.78000020980835)
Descriptors: MW 399.24, ALogP 4.08, HBA 4, HBD 2, PSA 70.92, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2Cl)c2nonc12
InChIKey: WUIBJAYYBXKKCU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and presence of tween20 by fluorescence assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 342.16, ALogP 4.59, HBA 6, HBD 0, PSA 82.06, QED 0.51
Compound (SMILES): Fc1ccc2sc3c(c2c1)CCN(Cc1cnccc1Br)C3
InChIKey: GHLCZTOYGUSTFO-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of CYP17 in Sprague-Dawley rat testes microsomes using 17-alpha hydroxyprogesterone as substrate and NADPH as cofactor pretreated for 5 mins followed by substrate and cofactor addition after 60 mins by LC/Ms analysis
Measurement: IC50 = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 377.28, ALogP 4.76, HBA 3, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2ccc3nc(N)[nH]c(=O)c3c2)cc1
InChIKey: KHPJKUWEOKANQU-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human full length N-terminal His-tagged AICARFT expressed in Escherichia coli BL21 (DE3) using ZMP/10-formyltetrahydrofolate as substrate assessed as decrease in IMP levels after 1 hr by mass spectrometric method
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 341.35, ALogP 1.18, HBA 6, HBD 3, PSA 141.73, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(OCc2ccccc2)cn1
InChIKey: VVOUHNUFOJBKIY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type KIT (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 120.9 nM (pChEMBL 6.920000076293945)
Descriptors: MW 598.67, ALogP 6.39, HBA 5, HBD 1, PSA 57.7, QED 0.25
Compound (SMILES): COc1ccccc1Nc1ncc2c(n1)N(C1CCN(C(=O)/C=C/CN(C)C)CC1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIKey: UCWGZZUXJLIYIK-DHZHZOJOSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human recombinant His-tagged FGFR4 cytoplasmic domain (781 to 1338 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 670.6, ALogP 5.61, HBA 9, HBD 1, PSA 112.6, QED 0.28
Compound (SMILES): O=C(NC[C@H]1OC[C@@](O)(CN2C(=O)c3ccccc3C2=O)[C@@H]1O)c1ccccc1Cl
InChIKey: RDJVDSWLLNSFPS-LZJOCLMNSA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity treated for 4 hrs prior to vancomycin addition measured after 20 hrs
Measurement: EC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 430.84, ALogP 0.86, HBA 6, HBD 3, PSA 116.17, QED 0.61
Compound (SMILES): C[C@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CCN1
InChIKey: RTGFZUPLFGBDKE-NSHDSACASA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain using coumarin and fluorescein-labeled ser/thr19 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 411.9, ALogP 3.06, HBA 6, HBD 3, PSA 98.83, QED 0.61
Compound (SMILES): COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCC4)c(F)c3)CC2)nc1
InChIKey: BUQRHLHTJDMDCG-ZJSXRUAMSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 60 mins by HTRF assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 482.6, ALogP 3.86, HBA 6, HBD 0, PSA 67.79, QED 0.51
Compound (SMILES): Cc1cc(-c2cc(Nc3nn(C)cc3Cl)nc3[nH]cc(C#N)c23)ccn1
InChIKey: GWXOHWFGHCKSOB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 363.81, ALogP 3.94, HBA 6, HBD 2, PSA 95.21, QED 0.57
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3ccncn3)CC2)c2cc[nH]c2c1=O
InChIKey: HPNQBNLYZZQXKT-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged TAF1 bromodomain 2 (unknown origin) expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 392.46, ALogP 2.05, HBA 6, HBD 1, PSA 87.12, QED 0.67
Compound (SMILES): Cc1cccc(CNC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)c1C
InChIKey: ZWXBHHXHLYJPNQ-VXKWHMMOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human HL60 cells using Suc-LLVYaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 439.37
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OCCCCCCO)c1nnc(C)n1-2
InChIKey: UNDUDUVCURNARG-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human partial length BRD4 bromodomain 1 long isoform (N44 to E168 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 501.05, ALogP 5.29, HBA 8, HBD 1, PSA 89.6, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(Cc3ccccc3)nc2c1
InChIKey: UMWIVOZCYNITGG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propyl)amino)-3-oxopropyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f]-[1,3,2]diazaborinin-4-ium-5-uide binding to human N-terminal GST/His-tagged RIPK1 (1 to 375 residues) expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 253.26, ALogP 3.06, HBA 3, HBD 1, PSA 71.82, QED 0.58
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCN2CC=C(c3c[nH]c4ccc(Cl)cc34)CC2)c1
InChIKey: NRCXEKMXTNZWIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444, ALogP 4.59, HBA 3, HBD 2, PSA 65.2, QED 0.52
Compound (SMILES): O=C(c1ccc(-c2cc(Cl)c(O)c(Cn3ccnn3)c2)s1)c1c(F)ccc(O)c1F
InChIKey: NGABAMBZRFIVJJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence of NADH by RP-HPLC method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 447.85, ALogP 4.63, HBA 7, HBD 2, PSA 88.24, QED 0.44
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc(C(OC)C3(C)COC3)c(Cl)c2C1=O
InChIKey: MCMKAVXRKBSUCL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 481.38, ALogP 3.92, HBA 5, HBD 1, PSA 80.86, QED 0.68
Compound (SMILES): C#CCn1c(-c2ccc(C(=O)N/N=C/c3ccc(O)cc3)cc2)nc2ccccc21
InChIKey: RBDWXLCEMWBDFF-PCLIKHOPSA-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 tyramine as substrate pretreated for 30 mins followed by substrate addition incubated for 30 mins measured at 5 mins interval by horse-radish peroxidase/amplex red-based fluorometric method
Measurement: IC50 = 2819 nM (pChEMBL 5.550000190734863)
Descriptors: MW 394.43, ALogP 3.81, HBA 5, HBD 2, PSA 79.51, QED 0.31
Compound (SMILES): C[C@@H]1CN(c2ccc(Cl)cc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: VJJBCEKGAXKNSB-CQSZACIVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 396.88, ALogP 2.61, HBA 7, HBD 0, PSA 67.15, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C(\C=C\c2ccc3c(c2)OCO3)c2cnc(Nc3ccc(Cl)c(Cl)c3)s2)c([N+](=O)[O-])c1
InChIKey: YKVMDQPWQOYECA-HRMAVPTCSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES-1 expressed in 293-F cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 30 secs enzyme immunoassay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 599.41, ALogP 7.27, HBA 11, HBD 2, PSA 154.05, QED 0.11
Compound (SMILES): OC(c1cncnc1Nc1ccc(F)cc1)C1CCNCC1
InChIKey: MFOPOLKVPVWJLF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293A cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 302.35, ALogP 2.39, HBA 5, HBD 3, PSA 70.07, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCOc3cc(=O)oc4ccccc34)cc2-c2ccc(F)cc2)cc1
InChIKey: IWKSDLMZQBOAMX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 30410 nM (pChEMBL 4.519999980926514)
Descriptors: MW 549.54, ALogP 3.67, HBA 9, HBD 1, PSA 143.72, QED 0.18
Compound (SMILES): N#Cc1cc(F)cc(OCc2cccc3nc(N)nc(N)c23)c1
InChIKey: QSISRBIBWYHJGF-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS assessed as increase in SMN2 promoter activity
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 309.3, ALogP 2.38, HBA 6, HBD 2, PSA 110.84, QED 0.77
Compound (SMILES): Cc1[nH]c2c(=O)n(-c3ccccc3)c(SCC(=O)NC3CCCCC3)nc2c1C
InChIKey: BALGQQLOEAXWTD-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.54, ALogP 3.87, HBA 5, HBD 2, PSA 79.78, QED 0.49
Compound (SMILES): C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc21
InChIKey: RTRNJQOBEOISFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 2 to 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.5, ALogP 4.01, HBA 6, HBD 0, PSA 73.02, QED 0.31
Compound (SMILES): Cc1cc(Nc2cc(Cl)cc(-c3cncs3)c2)nc(N)n1
InChIKey: SMNBMYKXHBKNNU-UHFFFAOYSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of recombinant human N-terminal His6-tagged AdoMetDC expressed in Escherichia coli BL21/DE3 cells at pH 7.2 by RapidFire-MS-based enzyme activity assay
Measurement: IC50 > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 317.81, ALogP 3.89, HBA 6, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4[nH]ccc34)cc2)CC1
InChIKey: VXLAKHWYGRKCGI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 pretreated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins in presence of 10 uM ATP by radiometric Hot-SpotSM Kinase assay
Measurement: IC50 = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 431.5, ALogP 2.42, HBA 7, HBD 4, PSA 117.86, QED 0.37
Compound (SMILES): N#Cc1cccc(C2C(=O)c3c(c(-c4ccccc4)c(-c4ccc(Sc5ccc(-c6c(-c7ccccc7)c7c(c(-c8ccccc8)c6-c6ccccc6)C(=O)N(c6cccc(C#N)c6)C7=O)cc5)cc4)c(-c4ccccc4)c3-c3ccccc3)C2=O)c1
InChIKey: FNPJCDRMPWNGMO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES-1 expressed in 293-F cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 30 secs enzyme immunoassay
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1134.33
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1Nc1ncnc2sccc12
InChIKey: WTKYHVUVQSLNBW-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK6/Cyclin D1 using RB protein as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 3.88 nM (pChEMBL 8.40999984741211)
Descriptors: MW 435.51, ALogP 3.24, HBA 8, HBD 3, PSA 108.06, QED 0.43
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CC[C@@H](O)C3)cc2)c1
InChIKey: SEXQYDWLUQKHJQ-XMMPIXPASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in ADP formation using sphingosine as substrate preincubated for 15 mins followed by substrate addition after 1 hr by transcreener-based fluorescence polarization assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 451.59, ALogP 4.11, HBA 5, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): CCc1ccc(C(=O)NO)cc1NCc1ccccc1
InChIKey: HHOAGKWAQGWVOR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 270.33, ALogP 2.98, HBA 3, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): CN1CCN(c2nc(N)nc(Cc3ccccc3Cl)n2)CC1
InChIKey: STILQLRSINBZGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 318.81, ALogP 1.45, HBA 6, HBD 1, PSA 71.17, QED 0.92
Compound (SMILES): Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCCC5)ccc3C)ccc2n1
InChIKey: SDVZKQSDNMFMHZ-UHFFFAOYSA-N
Target: Pirin (SINGLE PROTEIN), Homo sapiens
UniProt: O00625
Assay: Binding affinity to recombinant human pirin by surface plasma resonance method
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 451.53, ALogP 5.68, HBA 4, HBD 2, PSA 80.32, QED 0.42
Compound (SMILES): NS(=O)(=O)c1cc(-c2csc(C(=O)NC3CCN(C(=O)OCc4ccccc4)CC3)n2)ccc1Cl
InChIKey: BTVAUELXADGDPB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 = 504.5 nM (pChEMBL 6.300000190734863)
Descriptors: MW 535.05, ALogP 3.64, HBA 7, HBD 2, PSA 131.69, QED 0.5
Compound (SMILES): Cl.NC[C@@H]1OB(O)c2c3c(cc(Br)c21)OCCO3
InChIKey: LWCQHIWYAHBONZ-FJXQXJEOSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 299.92
Compound (SMILES): COc1ccc(-c2nc3ccc(C)cn3c2NCc2ccccc2)cc1OC
InChIKey: BARIGRGUFRRRMV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 373.46, ALogP 4.94, HBA 5, HBD 1, PSA 47.79, QED 0.52
Compound (SMILES): Clc1cccc(COc2ccccc2-c2nc3cccnc3o2)c1
InChIKey: WVSFAMMDFPNRAF-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of purified SMS2 (unknown origin) pre-incubated for 5 mins followed by DMPC and C6-NBD-ceramide addition and measured after 30 mins by HPLC method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 336.78, ALogP 5.12, HBA 4, HBD 0, PSA 48.15, QED 0.52