lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1sc(N2CCOCC2)nc1-c1ccc(Cl)cc1
InChIKey: NJXBJBSISYFTER-MDZDMXLPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase1 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 440.96, ALogP 4.53, HBA 6, HBD 2, PSA 80.48, QED 0.45
Compound (SMILES): O=C1NCCOc2ccc(F)cc21
InChIKey: YXOJHOVPKUPGIZ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Binding affinity to recombinant human N-terminal His6 and Avi-tagged FABP1 expressed in Escherichia coli NEB cells by surface plasmon resonance method
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 181.17, ALogP 0.95, HBA 2, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): Cc1ccc(Cl)c(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)c1Cl
InChIKey: HQGJTZLJWFUXLC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Positive allosteric modulation of rat D1R expressed in HEK cells assessed as increase in dopamine-induced cAMP accumulation relative to control
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.36, ALogP 6.93, HBA 1, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N)cc3n2)cc1Br
InChIKey: HFWXRGJHKHPTFI-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 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 348.2, ALogP 3.36, HBA 5, HBD 1, PSA 61.78, QED 0.79
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]2CCC(=O)N2)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: FEFOKTNJIAJYLN-KOJABLQZSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1792.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: UAGMEXRGPRVWEK-MOBVNWGTSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21 (DE3) interaction with N-biotinylated YAP (60 to 100 residues) incubated for 2 hrs by by TR-FRET assay
Measurement: IC50 = 24157 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1884.27
Compound (SMILES): CCOC(=O)CSc1nnc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccccc2)n1
InChIKey: JIUKVLYZDFTQIG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 assessed as decrease in PGE2 release after 10 mins by ELISA
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP 3.26, HBA 8, HBD 0, PSA 99.11, QED 0.42
Compound (SMILES): CCCCn1cc(CSC[C@H]2CN(Cc3c[nH]c4c(N)ncnc34)C[C@@H]2O)nn1
InChIKey: BPEXAJAMLQPMMH-ZBFHGGJFSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Binding affinity to recombinant human N-terminal TEV cleavage site-fused-His6-tagged MTAP expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL competent cells assessed as reduction in MTA hydrolysis measured after 40 mins in presence of xanthine oxidase
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 416.56, ALogP 1.66, HBA 9, HBD 3, PSA 121.77, QED 0.48
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](c2cn(CCCOc3ccc(C(=O)c4ccccc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: BBETYYOPWHBNMD-WRMCITQMSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: Q03521
Assay: Inhibition of MraY in Bacillus subtilis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 680.67, ALogP -1.39, HBA 16, HBD 6, PSA 246.5, QED 0.07
Compound (SMILES): CC(=O)OC[C@](C)(OC(C)=O)[C@@H]1C[C@@H]2[C@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@@]2(C)[C@H](OC(C)=O)C1
InChIKey: NIGGKHQHUNJNPM-RQIUQXJASA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 in human HepG2 cells using NBD22-labeled sterol as substrate incubated for 6 hrs by fluorescence based assay
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 529.54, ALogP 2.73, HBA 11, HBD 1, PSA 151.46, QED 0.43
Compound (SMILES): O=c1[nH]c(CCCCN2CCC(Cc3ccccc3)CC2)nc2ccsc12
InChIKey: XXNGWRDKZQELRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from human 5HT7 receptor expressed in CHO-K1 cells incubated for 40 mins in presence of serotonin by liquid scintillation counter
Measurement: Ki = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 381.55, ALogP 4.26, HBA 4, HBD 1, PSA 48.99, QED 0.62
Compound (SMILES): O=c1[nH]c2cnccc2n1-c1cc(-c2ccc(F)cc2F)nc2[nH]ccc12
InChIKey: ZNDUISIIUWWBBH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.33, ALogP 3.54, HBA 4, HBD 2, PSA 79.36, QED 0.5
Compound (SMILES): NCc1cc(=O)c2cc(-c3cncc(OCc4ccccc4)c3)ccc2[nH]1
InChIKey: LOVKDJINYYOZCB-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 357.41, ALogP 3.63, HBA 4, HBD 2, PSA 81, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3cccc(OC)c3)n2)c(OC)cc1N1CCC(C(N)=O)CC1
InChIKey: CUJXINALVLYRJE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR T790M/L858R double mutant (695 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 32.61 nM (pChEMBL 7.489999771118164)
Descriptors: MW 545.6, ALogP 3.32, HBA 9, HBD 4, PSA 160.8, QED 0.28
Compound (SMILES): NC(=O)C(=O)C1(NC(=O)[C@@H]2C[C@H](n3nncc3CC(=O)O)CN2C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)CCCCC1
InChIKey: XXEWNAQNCPNSSZ-JBOQNHBVSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 81.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 699.81, ALogP 2.84, HBA 9, HBD 4, PSA 206.68, QED 0.2
Compound (SMILES): COc1cc(N[C@@H]2CCCC[C@]2(O)C(F)(F)F)ccc1F
InChIKey: CWRARANSONEPBZ-CHWSQXEVSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: FLIPR Ca2+ assay (human TRAP1)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 307.29, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(CNCC3CCNCC3)sc2-c2ccc(OC)c(OC)c2)cc1OC
InChIKey: UKNFRJTVZMJWHL-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human GST-tagged p300 HAT domain (1195 to 1673 residues) expressed in Escherichia coli BL21 codon plus cells using Histone H3 peptide (1 to 21) and [3H]acetyl-CoA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.65, ALogP 5.21, HBA 7, HBD 2, PSA 60.98, QED 0.41
Compound (SMILES): CNc1cc(-c2ccc3cnn(Cc4ccc(C)cc4)c3c2)cn(C)c1=O
InChIKey: BGMKWCIWURGYRO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1/2 (unknown origin) by alphascreen assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 358.45, ALogP 3.8, HBA 5, HBD 1, PSA 51.85, QED 0.6
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NC3CC3)cc12
InChIKey: DQOVBPNNTRQXEQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: TR-FRET Assay: Compound dilution series were prepared in DMSO via an approximately 3-fold serial dilution. Compound dilutions were added directly into white, low-volume assay plates (Perkin Elmer Proxiplate 384 Plus#6008280) using a Labcyte Echo in conjunction with Labcyte Access and Thermo Multidrop CombinL robotics. Compounds were then suspended in eight microliters (μL) of assay buffer (20 mM Sodium Phosphate, pH 6.0, 50 mM NaCl, 1 mM Ethylenediaminetetraacetic acid disodium salt dihydrate, 0.01% Triton X-100, 1 mM DL-Dithiothreitol) containing His-tagged bromodomain, Europium-conjugated anti-His antibody (Invitrogen PV5596) and Alexa-647-conjugated probe.The final concentration of 1× assay mixture contained 2% DMSO, 12 nM His tagged BRD4 (BDI_K57-E168) and 100 nM probe or 4 nM His tagged BRD4 (BDII_E352-M457) and 30 nM probe, and 1 nM Europium-conjugated anti-His-tag antibody, and compound concentrations in the range of: 49.02 μM-0.61 nM or 0.98 μM-0.15 nM.After a one-hour equilibration at room temperature, TR-FRET ratios were determined using an Envision multilabel plate reader (Ex 340, Em 495/520).
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 503.57, ALogP 5.2, HBA 5, HBD 3, PSA 96.35, QED 0.34
Compound (SMILES): CC(C)(CS(=O)(=O)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1)C(=O)N[C@H](C#N)CC(N)=O
InChIKey: YMFHUSHJZRFAAW-FQEVSTJZSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC as substrate measured for every 2 mins for 60 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 469.61, ALogP 3.33, HBA 5, HBD 2, PSA 130.12, QED 0.61
Compound (SMILES): CO[C@@H](C)C(=O)N1Cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NCC(F)F)nc2CC1C.O=C(O)C(F)(F)F
InChIKey: WMPCUMUEKSHDBI-SCYKNNLXSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 525.55, ALogP 3.79, HBA 7, HBD 1, PSA 79.82, QED 0.53
Compound (SMILES): COc1ccc(-c2nc(NC3CCN(Cc4ccc(C)cc4)CC3)sc2-c2ccc(OC)cc2)cc1
InChIKey: RCNPQETVOMKGRM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 499.68, ALogP 6.88, HBA 6, HBD 1, PSA 46.62, QED 0.29
Compound (SMILES): C=CC(=O)N(CC(=O)OCC)c1nc(-c2ccccc2)cs1
InChIKey: DICLNTUULJOZSN-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 316.38, ALogP 2.89, HBA 5, HBD 0, PSA 59.5, QED 0.61
Compound (SMILES): O=C(O[C@H]1OC[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@H]1OC(=O)c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O
InChIKey: GTMXROBUKMAWHP-NYECIAITSA-N
Target: Anthrax toxin receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P58335
Assay: Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL21 DE3 measured after 4 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 758.55, ALogP 1.34, HBA 21, HBD 12, PSA 357.19, QED 0.07
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)Nc3nnc(C)s3)c2C)n1
InChIKey: SFTFCYPSIQBSLJ-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 TR-FRET assay
Measurement: Kd = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 331.36, ALogP 0.98, HBA 8, HBD 2, PSA 118.45, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(Cl)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIKey: CWXMMQNRAWYVRM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR in human HepG2 cells
Measurement: EC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 488.85, ALogP 6.63, HBA 2, HBD 0, PSA 34.14, QED 0.27
Compound (SMILES): COc1ccc(CCc2nnc(-c3ccc(OC(C)C(=O)Nc4cnn(C)c4)cc3)n2Cc2ccccc2)cc1
InChIKey: PFIUMAIHXAULFH-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of N-terminal His6-tagged PDEdelta (unknown origin) expressed in Escherichia coli BL21(DE3)-condon plus-RIL cells after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 536.64, ALogP 4.93, HBA 8, HBD 1, PSA 96.09, QED 0.26
Compound (SMILES): Cl.Cn1cc(S(=O)(=O)N2CCN(C3(CNC(=O)c4c(F)cccc4F)CCC(F)(F)CC3)CC2)nn1
InChIKey: ODGMLAJWZOFKAS-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 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 518.54, ALogP 1.78, HBA 7, HBD 1, PSA 100.43, QED 0.59
Compound (SMILES): CC(O)(C#Cc1ccc(F)c(-n2ccc3cnc(N)nc32)c1)c1nccs1
InChIKey: SBBFSDWIOOYRGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 379.42, ALogP 2.86, HBA 7, HBD 2, PSA 89.85, QED 0.52
Compound (SMILES): CC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O
InChIKey: NVWQEXSBLBYFOR-PKLNYTIQSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 889.07, ALogP -2.62, HBA 11, HBD 10, PSA 323.29, QED 0.06
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCCNC4=O)n2)cc1
InChIKey: ZCCPMPZLNMOIRQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 463.56, ALogP 2.85, HBA 6, HBD 2, PSA 118.28, QED 0.6
Compound (SMILES): C[C@H](CC[C@@H](O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RTNUUNWEXMZDCZ-YTQPAVHCSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 442.61, ALogP 6.66, HBA 2, HBD 2, PSA 40.46, QED 0.48
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: BQOCERMFCOVGRR-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 410.26, ALogP 3.63, HBA 5, HBD 0, PSA 75.92, QED 0.56
Compound (SMILES): CN(C(=O)CNC(=O)C1CCc2ccccc2O1)C1CCS(=O)(=O)CC1
InChIKey: POBNPEDPHJEFMY-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: Inhibition of KLF5 promoter activity in human DLD1 cells by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.47, ALogP 0.53, HBA 5, HBD 1, PSA 92.78, QED 0.82
Compound (SMILES): CC(C)=CCOc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1-n1ccnn1
InChIKey: HTBPCHCBJRPWTE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate incubated for 15 mins followed by substrate addition and measured at 30 sec interval for 2 mins by spectrophotometrically
Measurement: IC50 = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 367.37, ALogP 2.06, HBA 7, HBD 2, PSA 122.99, QED 0.64
Compound (SMILES): C[C@@H]1CCN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2Cl)C1
InChIKey: YDWUWBLWDXOWOG-SNVBAGLBSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 414.87, ALogP 0.86, HBA 5, HBD 2, PSA 115.89, QED 0.69
Compound (SMILES): CC(=O)NC1CCCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1
InChIKey: WAZGDZJAOABBLR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 490.63, ALogP 3.78, HBA 7, HBD 2, PSA 86.38, QED 0.44
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cnc(N6CCCC6)nc5)CC4)cc3n2)cc1Cl
InChIKey: WGBJIMFNACEDCK-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 520.04, ALogP 4.39, HBA 9, HBD 0, PSA 71.26, QED 0.37
Compound (SMILES): O=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1cccnc1
InChIKey: UIYYIDXXCWHXEC-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Inhibition of recombinant mouse wild-type NAMPT expressed in bacterial expression system using PRPP as substrate in presence of mouse NMNAT-3 measured for 1 hr by fluorescence assay
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 440.55, ALogP 4.78, HBA 6, HBD 1, PSA 85.59, QED 0.34
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)Cc3ccc(C(F)(F)F)cc3)c2)[nH]1
InChIKey: ADYBWDFCCQVDNE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 486.49, ALogP 6.2, HBA 4, HBD 2, PSA 70.67, QED 0.25
Compound (SMILES): COc1cccc(-c2ccc3sc(-c4c(NC(=O)CCNC(C)C)sc5c4CCNC5)nc3c2)c1
InChIKey: QXDXFMULZGQYKA-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 <= 1000 nM (pChEMBL 6)
Descriptors: MW 506.7, ALogP 5.67, HBA 7, HBD 3, PSA 75.28, QED 0.29
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@+]([O-])CC(=O)OC4CCOCC4)cc3)n2C)c(Cl)c1Cl
InChIKey: NGDVXOMQCCQLPO-XQUOZVEWSA-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 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 567.49, ALogP 4.09, HBA 7, HBD 2, PSA 112.85, QED 0.31
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(c2ccc(Br)cc2)C3)n(C)c1=O
InChIKey: UBGUCSIANXEIGT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 390.24, ALogP 1.22, HBA 7, HBD 0, PSA 65.06, QED 0.63
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2C(=O)NCCCCCCCn2cc(-c3cccnc3)nn2)cc1
InChIKey: HZJZFYBKCUEDTD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Inhibition of recombinant mouse wild-type NAMPT expressed in bacterial expression system using PRPP as substrate in presence of mouse NMNAT-3 measured for 1 hr by fluorescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 483.57, ALogP 5.09, HBA 6, HBD 2, PSA 110, QED 0.27
Compound (SMILES): N#Cc1ccc(COc2cccc(OCc3ccc(CN4CCC[C@@H]4CO)cc3)c2)cc1
InChIKey: RXMXSKGMPSEPOQ-RUZDIDTESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GFP-tagged SK1 (unknown origin) expressed in HEK293 cells using Sph as substrate measured after 30 mins in presence of [gamma32P]ATP by Cerenkov counting analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 428.53, ALogP 4.67, HBA 5, HBD 1, PSA 65.72, QED 0.54
Compound (SMILES): Cc1c(C(=O)N2CCN(C(C#N)C(C)C)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: JZIHUAGGBAHOBS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 408.47, ALogP 0.82, HBA 8, HBD 1, PSA 115.32, QED 0.68
Compound (SMILES): COc1ccc2c(CCNc3nc(NCc4ccc(=O)[nH]c4)c4nc[nH]c4n3)c[nH]c2c1
InChIKey: FYNQORHKRPUAMT-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 mins using IP6 as substrate in presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 430.47, ALogP 2.8, HBA 7, HBD 5, PSA 136.4, QED 0.26
Compound (SMILES): CCc1cc(C(=O)O)c2c(C(C)C)nn(-c3ccc(Br)cc3)c2n1
InChIKey: IXYBOOBPHSATEY-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 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 388.26, ALogP 4.57, HBA 4, HBD 1, PSA 68.01, QED 0.71
Compound (SMILES): O[C@@H](CCl)C[SeH]
InChIKey: OIBKMXPTHSQMRR-VKHMYHEASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 173.5
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cn(C)nc3C#N)cc2)n[nH]1
InChIKey: HPVKTUBKARWWBF-QZTJIDSGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 expressed in Escherichia coli assessed as maximum reduction in metabolite formation using coumarin based substrate by fluorescence assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.49, ALogP 3.62, HBA 6, HBD 2, PSA 116.46, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)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](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
InChIKey: SIWXKDZOIFQKQR-AWHCXDDZSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 1429.65
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccncc4)cc3s1)C[C@@H](C)N[C@H]2C
InChIKey: MNUKQARFNUENBZ-SJORKVTESA-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 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 521.71, ALogP 5.25, HBA 8, HBD 3, PSA 88.17, QED 0.26
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: XWKQZYOSWGEGIH-NSHDSACASA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 327.82, ALogP 3.44, HBA 4, HBD 3, PSA 65.63, QED 0.69
Compound (SMILES): C#CCc1cn(C)c2c(O)cccc12
InChIKey: HFKAWVNKXJJKEB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 assessed as decrease in PGE2 release after 10 mins by EIA
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 185.23, ALogP 2.06, HBA 2, HBD 1, PSA 25.16, QED 0.68
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C(=O)O)c2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: FLSLQRHKMBTMOZ-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 424.53, ALogP 4.24, HBA 6, HBD 2, PSA 87.46, QED 0.62
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@@H](NCC5CCN(C(=O)OC(C)(C)C)CC5)CC4)cc3n2)cc1Cl
InChIKey: XWTWQMSSTFGUAF-ZRZAMGCNSA-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 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 598.19, ALogP 6.63, HBA 8, HBD 2, PSA 89.36, QED 0.3
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: IKZRXGJFXDYTHD-ROPHLPQBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 532.13, ALogP 6.3, HBA 4, HBD 4, PSA 95.83, QED 0.16
Compound (SMILES): O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4cccc(F)c4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: LIWMGZMUBKUREU-NIULTJEISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as reduction in IL17A production incubated for 1 hr before CD3 and CD28 stimulation for 20 hrs by AlphaLISA method
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 653.59, ALogP 6.22, HBA 4, HBD 1, PSA 91.75, QED 0.39
Compound (SMILES): Br.O=c1c(-c2ccc(O)cc2)coc2cc(OCCCCN3CCCCC3)ccc12
InChIKey: ZIORHCLOSSQUDK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE using acetylthiocholine iodide as substrate measured after 30 mins by Ellman's method
Measurement: IC50 = 26790 nM (pChEMBL 4.570000171661377)
Descriptors: MW 393.48, ALogP 4.81, HBA 5, HBD 1, PSA 62.91, QED 0.58
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(C[C@H](O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1
InChIKey: NRSBRNRWCATXOT-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: Binding at dopamine D2-like receptors was determined using previously described methods. Membranes were prepared from HEK293 cells expressing human D2R, D3R or D4R, grown in a 50:50 mix of DMEM and Ham's F12 culture media, supplemented with 20 mM HEPES, 2 mM L-glutamine, 0.1 mM non-essential amino acids, 1× antibiotic/antimycotic, 10% heat-inactivated fetal bovine serum, and 200 μg/mL hygromycin (Life Technologies, Grand Island, N.Y.) and kept in an incubator at 37° C. and 5% CO2. Upon reaching 80-90% confluence, cells were harvested using pre-mixed Earle's Balanced Salt Solution (EBSS) with 5 μM EDTA (Life Technologies) and centrifuged at 3000 rpm for 10 min at 21° C. The supernatant was removed and the pellet was resuspended in 10 mL hypotonic lysis buffer (5 mM MgCl2.6H2O, 5 mM Tris, pH 7.4 at 4° C.) and centrifuged at 20,000 rpm for 30 min at 4° C. The pellet was then resuspended in fresh EBSS buffer made from 8.7 g/L Earle's Balanced Salts without phenol red (US Biological, Salem, Mass.), 2.2 g/L sodium bicarbonate, pH to 7.4. A Bradford protein assay (Bio-Rad, Hercules, Calif.) was used to determine the protein concentration and membranes were diluted to 500 μg/mL and stored in a −80° C. freezer for later use.
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 485.03, ALogP 3.7, HBA 5, HBD 3, PSA 80.83, QED 0.43
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OC[C@@H](O)CN4CCN(C)CC4)c(C)c3)nc2c1
InChIKey: QLFZFUYEGLCTFA-IBGZPJMESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in poly(I:C)-stimulated human SAECs TLR3-inducible CIG5 gene expression pre-incubated for 24 hrs before poly(I:C) stimulation for 4 hrs by qRT-PCR analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 482.58, ALogP 2.21, HBA 8, HBD 2, PSA 100.15, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C
InChIKey: DPGAKWHNEOFPPO-MSBFPDAASA-N
Target: Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin)/p300 (unknown origin) protein-protein interaction by fluorescence anisotropy
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 3688.1
Compound (SMILES): Cc1c(C(=O)N2CCC(N3CCC[C@H]3C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: CNOZCXOJXCPHAA-KRWDZBQOSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 463.46, ALogP 2.15, HBA 7, HBD 1, PSA 91.53, QED 0.64
Compound (SMILES): CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-n3cnc(-c4cccnc4)c3)c12
InChIKey: CJGOATCQPNLHGG-AQYVVDRMSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldanamycin addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 536.64, ALogP 4.61, HBA 9, HBD 3, PSA 136.77, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
InChIKey: HNFWETPUOMUYGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged BRAF V600E mutant (416 to 766 residues) using human full length 6His-tagged MEK1 (K97R) as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 564.57, ALogP 5.04, HBA 6, HBD 3, PSA 112.24, QED 0.3
Compound (SMILES): CC(=O)O[C@H]1C[C@@]2(C)C(=C1[C@H](C)C[C@H](O)[C@H]1OC1(C)C)C[C@H](O)[C@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]12C
InChIKey: VFWCUVFAZXGMDY-XKFNBYHKSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 38160 nM (pChEMBL 4.420000076293945)
Descriptors: MW 530.75, ALogP 5.38, HBA 6, HBD 2, PSA 96.36, QED 0.28
Compound (SMILES): CNC(=O)C[C@H]1COc2cc(F)c(CC(C)C)cc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: OUCNRPREOGLYEL-INIZCTEOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 455.49, ALogP 2.9, HBA 5, HBD 2, PSA 96.97, QED 0.72
Compound (SMILES): NC(=S)c1cccc(-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: TXCNVUXAOWDGFV-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 292.38, ALogP 1.64, HBA 3, HBD 2, PSA 86.18, QED 0.84
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-n3ccc4ccccc43)nn2C)cc1
InChIKey: BVHNRXJKSDANQZ-QGZVFWFLSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 309.2 nM (pChEMBL 6.510000228881836)
Descriptors: MW 494.57, ALogP 3.19, HBA 8, HBD 1, PSA 112.29, QED 0.38
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NN=C(c1ccccc1)c1ccccc1
InChIKey: BQPQPVNXMZFXQE-UHFFFAOYSA-N
Target: Bacterial urease (PROTEIN COMPLEX), Bacteria
UniProt: Q03284
Assay: Inhibition of bacterial urease using urea as substrate preincubated for 15 mins followed by substrate addition by ELISA
Measurement: IC50 = 68990 nM (pChEMBL 4.159999847412109)
Descriptors: MW 395.44, ALogP 3.63, HBA 5, HBD 1, PSA 101.67, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: KFOGCVCPHXWSHJ-ULQDDVLXSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 534.62, ALogP -2.75, HBA 7, HBD 11, PSA 274.42, QED 0.06
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ncc(-c3ccc4nccn4c3)cc2F)C1
InChIKey: MHWJCAWDDYVIMN-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 350.36, ALogP 1.82, HBA 6, HBD 1, PSA 86.32, QED 0.73
Compound (SMILES): O=S(=O)(c1ccccc1)N1Cc2cccc(C3CCNCC3)c2C1
InChIKey: BOPISYWTWVZSMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 342.46, ALogP 2.86, HBA 3, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SIWRLXKZKVDAOP-KHKNYGNASA-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 2868.48
Compound (SMILES): COc1ccccc1CSc1nc2ccccc2c(=O)n1Cc1cccs1
InChIKey: MDLMGGMPEXUYSF-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid protein in Hepatitis B virus infected in human HepG2.2.15 cells assessed as reduction in viral DNA level at 4 uM supplemented with fresh medium containing compound every 2 days and measured after 6 days by RT-PCR analysis
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 394.52, ALogP 4.81, HBA 6, HBD 0, PSA 44.12, QED 0.35
Compound (SMILES): Cn1c(SCCCN2CCC3(CC2)CCN(c2ccccc2F)CC3)nnc1-c1ccccc1
InChIKey: QRTAKQZSFPJWGE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 479.67, ALogP 5.49, HBA 6, HBD 0, PSA 37.19, QED 0.33
Compound (SMILES): COc1ccc(C(=O)CN2C(=O)/C(=C\c3ccc(Br)cc3)SC2=S)cc1
InChIKey: GFEDTVSZLDGHTN-LICLKQGHSA-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 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 448.36, ALogP 4.54, HBA 5, HBD 0, PSA 46.61, QED 0.38
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc([C@H]3CC[C@H](C(=O)N(C)C)CC3)ccc2n1
InChIKey: JBTJKZAKCXJJPY-BHIYHBOVSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 484.57, ALogP 6.49, HBA 4, HBD 1, PSA 58.12, QED 0.45
Compound (SMILES): COc1cc(Br)cc2[nH]cc(-c3oc(-c4ccc[nH]4)nc3I)c12
InChIKey: QFXGRFBNODUHIK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (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): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)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](CCCCN)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: RXBOCZKKZMSYSU-OFLIVHLUSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 1806.11
Compound (SMILES): CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(CO)c2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: AOLDKGZIOMAHBX-YMQHIKHWSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 403.43, ALogP 0.17, HBA 7, HBD 5, PSA 128.48, QED 0.47
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)NCCOCCOCCNc4c5c(nc6ccccc46)CCCC5)ccc3n2CCC(C)C)cc1
InChIKey: KATPQNPJPWWNSE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 677.89, ALogP 7.37, HBA 8, HBD 2, PSA 99.53, QED 0.09
Compound (SMILES): CCOc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2cccc(C)c2F)cc(OCC)n1
InChIKey: UAKDALLSIUNYNA-LXANVCGNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.68, ALogP 5.73, HBA 8, HBD 1, PSA 100.73, QED 0.23
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1
InChIKey: AQSVMVNGAJNPNB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from recombinant human D2L receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 493.67, ALogP 5.13, HBA 5, HBD 0, PSA 53.09, QED 0.37
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccccc3CN3CCOCC3)c3ncn(CCCO)c3n2)CC1
InChIKey: MGAMZJJELGBKHX-MXVIHJGJSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 480.62, ALogP 2.47, HBA 10, HBD 4, PSA 126.38, QED 0.37
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)N1CCCC1
InChIKey: PQFIJBOJJNWZAE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 308.43, ALogP 4.01, HBA 1, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): N#C/C(C(=O)Nc1cnccn1)=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: XVPCTJUCLVPVIW-WQLSENKSSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 343.25, ALogP 1.23, HBA 9, HBD 4, PSA 182.5, QED 0.16
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccnc(NCCCO)n5)CC4)cc3n2)cc1Cl
InChIKey: DXUXCPNGEOSPCC-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 524.03, ALogP 3.58, HBA 10, HBD 2, PSA 100.28, QED 0.32
Compound (SMILES): O=C(CCNCc1cnc2ccccn12)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: YCYFYUWIPBGYBV-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 489.63, ALogP 3.83, HBA 9, HBD 3, PSA 96.24, QED 0.3