lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2nc(N)nc(COc3ccccc3Cl)n2)CC1
InChIKey: GPGHBMYFNAXDPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 334.81, ALogP 1.44, HBA 7, HBD 1, PSA 80.4, QED 0.91
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: GOLJNRGKUUHXEF-DTPMAFLSSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 3688.2
Compound (SMILES): CC(C)C1=C(C(=O)N2C[C@H](F)C[C@H]2C(=O)N2CC3(CC3)NC[C@@H]2C)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)c(F)c3)N21
InChIKey: CVLAFGRKHWIHOQ-ZAUHVZEBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53 protein binding to MDM2 (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 688.67, ALogP 6.67, HBA 6, HBD 1, PSA 68.25, QED 0.38
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3c(n2)N2CCOC[C@@H]2C3)cn1
InChIKey: VEUJAZRDHNBJQE-NSHDSACASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human full-length N-terminal His6-tagged p110alpha/p85alpha expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 422.41, ALogP 1.74, HBA 8, HBD 1, PSA 89.63, QED 0.78
Compound (SMILES): COCC(NCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2)C(C)C
InChIKey: VEBVFHAUFUQWJM-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 459.64, ALogP 3.65, HBA 8, HBD 3, PSA 88.17, QED 0.45
Compound (SMILES): Cc1c(C(=O)N2CC3(CCN(CC(F)(F)F)CC3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: JDOBEUMYVYZSBL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.44, ALogP 1.62, HBA 7, HBD 1, PSA 91.53, QED 0.66
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCNCCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIKey: VLYRSEFFGMYMKI-QRBWNZBVSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of recombinant human His6-tagged HexB expressed in Pichia pastoris using varying levels of 4-Mu-GlcNAc as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by dixon plot analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 596.5, ALogP 0.85, HBA 9, HBD 5, PSA 148.43, QED 0.2
Compound (SMILES): CC(C)CS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)CCCCC2)CC1.Cl
InChIKey: WYADYJJPANWCJT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 471.07, ALogP 2.96, HBA 5, HBD 2, PSA 95.74, QED 0.6
Compound (SMILES): O[C@@H]1COCC[C@H]1[C@H]1c2ccccc2-c2cncn21
InChIKey: WENBZVXOQQBSHR-BPLDGKMQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 256.3, ALogP 1.85, HBA 4, HBD 1, PSA 47.28, QED 0.85
Compound (SMILES): Nc1ncnc2c1c(SCc1ccccn1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: FRSDBONGUIWSIL-UBEDBUPSSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 469.51, ALogP -1.06, HBA 13, HBD 4, PSA 201.59, QED 0.31
Compound (SMILES): N[C@H](CO)c1cccc(-c2cccc(COc3ccccc3CC(=O)O)c2)c1
InChIKey: XHLXBWRISOPXQB-OAQYLSRUSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of 2-((1E,3E,5E)-5-(1-(6-((((3S,5S)-1-((1-carbamoyl-1H-indol-3-yl)carbamoyl)-5-((3-chloro-2-fluorobenzyl)carbamoyl)-3-fluoropyrrolidin-3-yl)methyl)amino)-6-oxohexyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium binding to biotin-labeled recombinant human FD expressed in Escherichia coli measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 377.44, ALogP 3.55, HBA 4, HBD 3, PSA 92.78, QED 0.56
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)c2cc(C3=CCCC3)ccc2n1C
InChIKey: MHGONHMZEZPSGY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 585.64, ALogP 7.54, HBA 6, HBD 2, PSA 101.9, QED 0.21
Compound (SMILES): O=C(Cc1ccc(Oc2nc3ccccc3s2)cc1F)NCCc1ccccc1F
InChIKey: YFIAGDNCBFTQHK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of full length human soluble epoxide hydrolase (1 to 555 residues) expressed in Escherichia coli BL21(DE3) using non-fluorescent PHOME as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 424.47, ALogP 5.27, HBA 4, HBD 1, PSA 51.22, QED 0.44
Compound (SMILES): Nc1n[nH]c(NCc2ccccc2Oc2ccc(Br)cc2C(F)(F)F)n1
InChIKey: CZTIBSXUJNLGPH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) using luminogenic substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 428.21, ALogP 4.57, HBA 5, HBD 3, PSA 88.85, QED 0.55
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SC3CCCCC3N)nc12
InChIKey: FNDLLZHSIMSQKA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 473.65, ALogP 5.51, HBA 7, HBD 3, PSA 105.4, QED 0.3
Compound (SMILES): CCC(c1ccc2ncccc2c1F)n1cnc2ncc(-c3cnn(C)c3)nc21
InChIKey: UFIPTQSDQJKOFD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 387.42, ALogP 3.91, HBA 7, HBD 0, PSA 74.31, QED 0.47
Compound (SMILES): COc1cccc(CNC(=O)c2c(C)occ(O)c2=O)c1
InChIKey: MBYKLYHZMDBHTA-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 289.29, ALogP 1.59, HBA 5, HBD 2, PSA 88.77, QED 0.89
Compound (SMILES): Nc1nc2[nH]c(C3CC3)c(Cc3ccc(Cl)cc3)c(=O)n2n1
InChIKey: HAZUXFVCMUSZHN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 315.76, ALogP 2.12, HBA 5, HBD 2, PSA 89.07, QED 0.77
Compound (SMILES): CCOc1cc(-n2cc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)cn2)ccc1C#N
InChIKey: AWMIJODXQCRISR-QFIPXVFZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 expressed in CHO cells by Tl+ flux assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 432.48, ALogP 2.94, HBA 8, HBD 2, PSA 109.4, QED 0.53
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3ccc(C)cc3n2)s1
InChIKey: OOJDIGNJIDKKBL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 3030.3 nM (pChEMBL 5.519999980926514)
Descriptors: MW 482.55, ALogP 3.58, HBA 10, HBD 2, PSA 127.58, QED 0.24
Compound (SMILES): CC[C@@H](C)[C@H]1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O
InChIKey: KUTJOGSHYZYQJX-VNIUEEKTSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of bacterial InhA harboring S94A mutant using 2-trans-octenoyl-CoA or 2-trans-dodecenoyl-CoA as substrate
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 542.59, ALogP 0.91, HBA 10, HBD 4, PSA 177.04, QED 0.38
Compound (SMILES): COc1cc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-n3cncn3)o2)ccc1F
InChIKey: FITUGJRIUVEMJS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition for 120 secs followed by L-AP4 addition and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.31, ALogP 4.03, HBA 8, HBD 0, PSA 88.09, QED 0.45
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(C#N)cc2C(=O)N(C)C)c1
InChIKey: JIUNBHMDVYAZCR-RBUKOAKNSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of recombinant N-terminal His-tagged human FER (SH2 domain to C-terminal) expressed in Escherichia coli assessed as decrease in FL-Peptide22 substrate phosphorylation incubated for 90 mins
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 392.51, ALogP 3.39, HBA 6, HBD 3, PSA 107.07, QED 0.72
Compound (SMILES): Cc1nc2c(Oc3cc(/C=C4\SC(=O)N(C)C4=O)c(Br)cc3O)cccc2o1
InChIKey: NXCDYMFYYCFQEB-APSNUPSMSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 461.29, ALogP 5.06, HBA 7, HBD 1, PSA 92.87, QED 0.55
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cc(Cl)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: XEVDYLGBYBPTFQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 542.06, ALogP 5.14, HBA 6, HBD 2, PSA 110.26, QED 0.34
Compound (SMILES): COc1ccc(-n2cc(-c3ccccc3S(=O)(=O)c3ccc(C(=O)[O-])cc3)nn2)c(OC)c1.C[N+](C)(C)CCO
InChIKey: QKLDBQSZUSWVKE-UHFFFAOYSA-M
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 465.49, ALogP 3.48, HBA 8, HBD 1, PSA 120.61, QED 0.44
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(OC)c2)n1
InChIKey: JMLHMUBFZFUHFZ-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 442.52, ALogP 2.6, HBA 6, HBD 3, PSA 120.86, QED 0.14
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O
InChIKey: BSVBFHJOLLZTFP-OWJANBOOSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1738.97
Compound (SMILES): c1ccc(OCCCNc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: XDCRBXWHGJURAB-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 356.43, ALogP 4.57, HBA 5, HBD 1, PSA 59.93, QED 0.49
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCCC(F)(F)F)c3cc(CO)ccc23)c1
InChIKey: PBHJPYXZRNIHCE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.45, ALogP 4.78, HBA 3, HBD 2, PSA 51.18, QED 0.59
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)c(C#N)c3)sc2n1
InChIKey: KJFAPBRMJQOVHI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 446.58, ALogP 2.97, HBA 7, HBD 3, PSA 107.07, QED 0.56
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cnc(N)nc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: BSFILPZIPHRPKR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 417.9, ALogP 4.37, HBA 7, HBD 2, PSA 94.54, QED 0.51
Compound (SMILES): CCOC(=O)c1sc(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)nc1Nc1ccc(N2CCN(C)CC2)cc1
InChIKey: HQFMEJGQHZUWOO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 5169 nM (pChEMBL 5.289999961853027)
Descriptors: MW 566.69, ALogP 5.61, HBA 9, HBD 2, PSA 110.59, QED 0.27
Compound (SMILES): Cc1nc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)cc(C2CCC2)c1F
InChIKey: DZWBGHDPAGPNMW-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by ATP addition and measured after 30 mins by microfluidic mobility shift assay
Measurement: IC50 = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 518.64, ALogP 6.73, HBA 7, HBD 2, PSA 75.62, QED 0.29
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: OPEOCMPTNVFPFM-CMDGGOBGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain (unknown origin) using biotinylated histone H4KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 516.62, ALogP 4.35, HBA 7, HBD 3, PSA 107.55, QED 0.2
Compound (SMILES): COc1ccc(CN2CCc3c(c(C(=O)NCc4cccc5ccccc45)nn3CCNC(C)(C)CO)C2)c2ccccc12
InChIKey: MZJWSMMILGDGIP-UHFFFAOYSA-N
Target: Peroxisomal membrane protein PEX14 (SINGLE PROTEIN), Homo sapiens
UniProt: O75381
Assay: Inhibition of biotinylated PEX5-derived ALSENWAQEFLA binding to human N-terminal His-tagged PEX14 (21 to 84 residues) expressed in Escherichia coli BL21 by Alphascreen assay
Measurement: EC50 = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 591.76, ALogP 5.05, HBA 7, HBD 3, PSA 91.65, QED 0.2
Compound (SMILES): Cc1c(C(=O)N2CCC(OCC(F)(F)F)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: ARSYGLHLINRYKS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 425.41, ALogP 1.94, HBA 6, HBD 1, PSA 93.11, QED 0.81
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3cnn(C)c3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: XHXWOWQAPUCUPV-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.5, ALogP -0.6, HBA 10, HBD 1, PSA 143.49, QED 0.42
Compound (SMILES): NCc1ccnc(-n2cccc2)c1
InChIKey: BHZZGCHGADJYMD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 173.22, ALogP 1.33, HBA 3, HBD 1, PSA 43.84, QED 0.74
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3c(N4CCOCC4)cccc3s1)CCNC2.Cl
InChIKey: HLVMBFQJZFUOTD-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.68, ALogP 3.07, HBA 9, HBD 3, PSA 87.75, QED 0.39
Compound (SMILES): CN1c2ccc(S(C)(=O)=O)cc2SC1NC(=O)/C=C/c1ccc(F)cc1
InChIKey: UPUPDHDFQAHFQP-BJMVGYQFSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 392.48, ALogP 2.88, HBA 5, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): O=c1c(-c2ccc(O)cc2)c(Nc2nc[nH]n2)[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn12
InChIKey: KAUYYYDJVKFKJW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 461.49, ALogP 4.59, HBA 7, HBD 4, PSA 123.99, QED 0.3
Compound (SMILES): C[C@H](Nc1c(C(N)=O)cnc2ccc(-c3cccnc3)cc12)C1CCOCC1
InChIKey: YKRXSAOWHZYRRL-AWEZNQCLSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based fluorescence plate reader analysis
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 376.46, ALogP 3.62, HBA 5, HBD 2, PSA 90.13, QED 0.71
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)ccn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: YDUZSNLTYAVFJN-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2/JAK2 in IL23-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 411.49, ALogP 3.04, HBA 7, HBD 3, PSA 113.08, QED 0.57
Compound (SMILES): Cc1c(C(=O)N2CC3CC(=O)CC3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ASASLSRWHUJQOQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 366.38, ALogP 0.57, HBA 7, HBD 1, PSA 105.36, QED 0.71
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C4(C(=O)O)CCOCC4)cc3)n(C)c2c1
InChIKey: NRMVQVYPBKOMJH-MRXNPFEDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 519.02, ALogP 4.04, HBA 6, HBD 2, PSA 114.7, QED 0.51
Compound (SMILES): Cc1cccc(C#CC=C2CCN(C(=O)OCc3ccccc3)CC2)n1
InChIKey: WVZLFGZLNHDMTD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 346.43, ALogP 4.1, HBA 3, HBD 0, PSA 42.43, QED 0.77
Compound (SMILES): C[C@@H]1CN(c2ccnc3cc(C#N)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: HOFCORVBHDHHAB-ZBFHGGJFSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 469.47, ALogP 3.22, HBA 7, HBD 0, PSA 90.94, QED 0.57
Compound (SMILES): CNC(=O)Nc1ccc(-c2ncc3c(n2)N2CCOCC2C(=O)N3)cc1
InChIKey: FUBIRECNIIHURQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR measured after 30 mins in presence of ATP by Lanthascreen TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 354.37, ALogP 1.05, HBA 6, HBD 3, PSA 108.48, QED 0.74
Compound (SMILES): CN(C)c1ccc(-c2cc(COc3ccc(C(=O)/C=C/c4ccccc4)cc3)on2)cc1
InChIKey: BLBDGIFAOBSESB-CAOOACKPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Activation of mushroom tyrosinase using L-tyrosine as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by ELISA
Measurement: EC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 424.5, ALogP 5.88, HBA 5, HBD 0, PSA 55.57, QED 0.26
Compound (SMILES): COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CC(=O)NC[C@H](NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](N)Cc4ccccc4)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)C(N)=O)C1=O)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIKey: WAMNKCIEBZILKF-VEXKDZSRSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin from human SSTR2 expressed in CHO-K1 cell membranes after 240 mins
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1908.64
Compound (SMILES): Cc1cccc2c1C(=O)[C@@H]1[C@H](CCN3C(=O)CC[C@@H]13)O2
InChIKey: OOLVDTFZFJPPGR-WBIUFABUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human erythrocyte BuChE using S-butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 secs for 1 hr by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 271.32, ALogP 1.95, HBA 3, HBD 0, PSA 46.61, QED 0.72
Compound (SMILES): COP(=O)(Nc1nn(-c2ccc(-c3cc4ncccn4n3)cc2)cc1C(=O)O)c1ccc(C)cc1C
InChIKey: DVGMHOKYODBDDE-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HCV genotype 1b Con1 NS5B RNA dependent RNA polymerase
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 502.47, ALogP 4.47, HBA 8, HBD 2, PSA 123.64, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)c1nc(-c2nccs2)sc1C1CC1)c1ccc(C(=O)NO)cc1
InChIKey: GVBDKSWKGOTDLU-SNVBAGLBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6/GST-tagged human HDAC1 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence based assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 414.51, ALogP 3.75, HBA 7, HBD 3, PSA 104.21, QED 0.42
Compound (SMILES): CCc1cccc(C(=O)NNS(=O)(=O)c2ccccc2)c1F
InChIKey: QTLCFFZWTPAHDB-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 322.36, ALogP 2.01, HBA 3, HBD 2, PSA 75.27, QED 0.83
Compound (SMILES): O=C(CN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S)c1ccccc1
InChIKey: UFXFPVDGPRIHPX-MHWRWJLKSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine as substrate by spectrophotometric method
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 384.44, ALogP 3.68, HBA 6, HBD 0, PSA 80.52, QED 0.26
Compound (SMILES): CNC(=O)CC(C)c1ccc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2c1
InChIKey: NMSQYYFKKUHCIX-ARLHGKGLSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 430.47, ALogP 5.37, HBA 4, HBD 2, PSA 66.91, QED 0.55
Compound (SMILES): O=C(CCCOc1ccccc1)Nc1ncc(-c2ccccc2)s1
InChIKey: HJFOPKLKAMIFGZ-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 338.43, ALogP 4.61, HBA 4, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): CCCC(=O)c1c(O)cc(O)c(CC2=C(O)C(C)(C)C(O)=C(C(C)=O)C2=O)c1O
InChIKey: AAVFVHOOLJKHEI-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/California/04/2009 (H1N1) neuraminidase expressed by HEK293 cells incubated for 1 hr using 4-MU-NANA substrate by spectrofluorometric assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 404.42, ALogP 3.15, HBA 8, HBD 5, PSA 152.36, QED 0.36
Compound (SMILES): Cc1cc(C(=O)O)c2c(C(C)C)nn(-c3ccc(I)cc3)c2n1
InChIKey: PTXMOFSOXWQARM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in human HepG2 cells after 24 hrs by renilla luciferase reporter gene assay
Measurement: EC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 421.24, ALogP 4.16, HBA 4, HBD 1, PSA 68.01, QED 0.65
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: ZHTZUFLYNFTTMX-DDLKYNQVSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2530.95
Compound (SMILES): Nc1cc(Oc2nccc3occc23)ccc1-c1cccc2nccn12
InChIKey: XUEXYEWTEROLOJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 342.36, ALogP 4.52, HBA 6, HBD 1, PSA 78.58, QED 0.49
Compound (SMILES): C=CC(=O)N(Cc1cc(C)no1)c1nc(-c2ccccc2OC)cs1
InChIKey: VAGSGMHXJMOQPE-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 355.42, ALogP 3.83, HBA 6, HBD 0, PSA 68.46, QED 0.63
Compound (SMILES): Cc1ccc(-c2nnn(Cc3ccc(C(F)(F)F)cc3)c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)s1
InChIKey: LPHVIKFHPQAYBX-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 514.53, ALogP 5.57, HBA 6, HBD 2, PSA 97.11, QED 0.34
Compound (SMILES): COc1cc2c(cc1O)C(Cc1ccc(O)c(Oc3cc(CC4c5cc(O)c(OC)cc5CCN4C)ccc3OC)c1)N(C)CC2
InChIKey: CDAADIWFPFZNRU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 626.75, ALogP 6.16, HBA 9, HBD 3, PSA 104.09, QED 0.2
Compound (SMILES): Nc1ccc2c(Cn3ccnc3)ccc(O)c2n1
InChIKey: VOMRBSYEEJNXDI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotin labelled NeC: SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by alpha screen assay
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 240.27, ALogP 1.77, HBA 5, HBD 2, PSA 76.96, QED 0.72
Compound (SMILES): Cc1oc(C)c(-c2ccc(N(CC(C)C)C3CCCCC3)c(NC(=O)Nc3ccc(F)cc3)c2)c1C(=O)O
InChIKey: STEUQXQWGRIJHQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production incubated for 24 hrs relative to control
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 521.63, ALogP 7.84, HBA 4, HBD 3, PSA 94.81, QED 0.28
Compound (SMILES): COc1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(C3CC3)cnc2c1
InChIKey: PZSYYKRWAQNVAK-QAPCUYQASA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 514.55, ALogP 4.24, HBA 7, HBD 0, PSA 76.38, QED 0.52
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3cccnc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: QROBJQKZWSPADL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 468.5, ALogP 0.06, HBA 9, HBD 1, PSA 138.56, QED 0.45
Compound (SMILES): Cc1ccsc1-c1cncc(C#Cc2cncc(-c3sccc3C)c2)c1
InChIKey: ZLJSZMWTPQFTIE-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 372.52, ALogP 5.95, HBA 4, HBD 0, PSA 25.78, QED 0.41
Compound (SMILES): COc1cc2ncnc(Nc3ccc4c(c3)CCCN4C(=O)Nc3ccc(C(C)=O)cc3)c2cc1OC
InChIKey: IHJBFEQZLKXMGF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 497.56, ALogP 5.58, HBA 7, HBD 2, PSA 105.68, QED 0.34
Compound (SMILES): Cc1nc(-n2ncc(C(=O)N3c4ccccc4C[C@H]3C)c2C)[nH]c(=O)c1C
InChIKey: CWIAUQJHHZYIQI-LLVKDONJSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 363.42, ALogP 2.47, HBA 5, HBD 1, PSA 83.88, QED 0.76
Compound (SMILES): COc1cc(OC)c(-c2cn3cc(CCCCN)c(N4CCOCC4)cc3n2)cc1Cl
InChIKey: OAXRGLROEMGDEH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 444.96, ALogP 3.79, HBA 7, HBD 1, PSA 74.25, QED 0.53
Compound (SMILES): CCOC(=O)CN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2cc(Cl)ccc21
InChIKey: IOVYGGXSODQISI-XLNRJJMWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5939.5 nM (pChEMBL 5.230000019073486)
Descriptors: MW 436.88, ALogP 1.71, HBA 7, HBD 2, PSA 131.16, QED 0.52
Compound (SMILES): O=C(c1c2c(nn1-c1ccccc1)CCC(NCc1ccccc1)C2)N1CCCCC1
InChIKey: ONFVSJZWPOBFCT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor (unknown origin) expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 414.55, ALogP 4.15, HBA 4, HBD 1, PSA 50.16, QED 0.68
Compound (SMILES): COC(=O)c1sc2nc(-c3ccccc3)ccc2c1N
InChIKey: KPMLJXXEONOCOH-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of urea transporter B in Sprague-Dawley rat erythrocytes incubated for 6 mins by spectrophotometric analysis based erythrocyte lysis assay
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 284.34, ALogP 3.33, HBA 5, HBD 1, PSA 65.21, QED 0.73
Compound (SMILES): O=C(c1ccc(Cl)c(C(F)(F)F)c1)N1CCC(n2cncc2-c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1
InChIKey: BXFHUCVCVXLPSG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 635.02, ALogP 6.38, HBA 8, HBD 0, PSA 124.64, QED 0.13
Compound (SMILES): O=Cc1ccc(OCc2cn(CCCOc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIKey: RKBGDZQHAUURHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.41, ALogP 3.25, HBA 8, HBD 0, PSA 96.45, QED 0.24
Compound (SMILES): Cn1c(C(=O)N2CCN(CCOc3cccnc3)CC2)cc2ccccc21
InChIKey: STFWZQBPNBNMOE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 364.45, ALogP 2.41, HBA 5, HBD 0, PSA 50.6, QED 0.7
Compound (SMILES): CC(=O)Nc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIKey: LIBLFXGCPNTRSY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA binding from human A1 receptor expressed in CHO cells by radioligand competitive binding assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 237.28, ALogP 1.56, HBA 4, HBD 2, PSA 74.85, QED 0.79
Compound (SMILES): CN(C(=O)OC(C)(C)C)[C@@H]1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2)C1
InChIKey: AWANBEUJJHIXKK-CQSZACIVSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 427.47, ALogP 1.29, HBA 8, HBD 1, PSA 117.83, QED 0.67
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4cccc(OC)c4[nH]3)CC2)cc1
InChIKey: DHUSVAZDGLXZIV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 409.49, ALogP 3.02, HBA 5, HBD 1, PSA 67.03, QED 0.65
Compound (SMILES): Cc1c(C(=O)N2C[C@H]3CCC[C@@H](C2)[C@@H]3CC(F)(F)F)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WYFFDCABSFQCJG-QDMKHBRRSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 448.45, ALogP 2.96, HBA 6, HBD 1, PSA 88.29, QED 0.67
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: CQXRFIVIGJVLOH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader method
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 448.01, ALogP 5.84, HBA 3, HBD 0, PSA 26.79, QED 0.41
Compound (SMILES): C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc(OC(F)(F)F)cc3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIKey: LBQVETDLNFBCKF-SAYJAXGKSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) using BODIPY-FL-casein as substrate by fluorescence based assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 877.87, ALogP 3.14, HBA 9, HBD 4, PSA 195.79, QED 0.24
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)NC3CCCC3)C2)C(=O)O)c(C)c1
InChIKey: IHCPRNUOVTWPFZ-GVAUOCQISA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 630.77, ALogP 2.08, HBA 8, HBD 5, PSA 179.06, QED 0.22
Compound (SMILES): COc1cc(Br)cc2[nH]c(I)c(-c3cnc(-c4ccc[nH]4)o3)c12
InChIKey: NDWPRZFOCQREKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD08
Assay: Inhibition of ERK8 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.09, ALogP 5.19, HBA 3, HBD 2, PSA 66.84, QED 0.39
Compound (SMILES): O=C(c1ccc(-c2ccc3ocnc3c2)cc1)N1CCN(C(=O)C2(O)CC2)CC1
InChIKey: FCRNCDLZKRUUEK-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of full length recombinant human FASN using acetyl-CoA/malonyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins in presence of NADPH
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 391.43, ALogP 2.3, HBA 5, HBD 1, PSA 86.88, QED 0.74
Compound (SMILES): CCCCCn1c(=O)sc2ccc(C(=O)C34CC5CC(CC(C5)C3)C4)cc21
InChIKey: OLYQGQJRJXQDEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by beta-counting analysis
Measurement: Ki = 525.8 nM (pChEMBL 6.28000020980835)
Descriptors: MW 383.56, ALogP 5.65, HBA 4, HBD 0, PSA 39.07, QED 0.48
Compound (SMILES): COc1cccc(-c2cnn3ccc(Nc4ccc(OC)nc4)nc23)c1
InChIKey: CXQZQNOMTUZADV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 5315 nM (pChEMBL 5.269999980926514)
Descriptors: MW 347.38, ALogP 3.55, HBA 7, HBD 1, PSA 73.57, QED 0.6