lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(N2CCN(Cc3cccs3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: ANZWKYUNWQBDGH-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 601.67, ALogP 4.61, HBA 8, HBD 1, PSA 76.5, QED 0.3
Compound (SMILES): C[C@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: ORMBWDQRVIOVFN-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen receptor LBD (unknown origin) after 16 hrs by scintillation counting analysis
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 371.8, ALogP 3.7, HBA 4, HBD 2, PSA 78.05, QED 0.73
Compound (SMILES): Cl.Cl.Cn1cc(-c2cc(S(=O)(=O)c3ccc(CN)s3)ccc2S(C)(=O)=O)cn1
InChIKey: TZXPROXAHWNMJU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.53, ALogP 1.84, HBA 8, HBD 1, PSA 112.12, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: YGDZOKUGSZQCBF-YCCAMXTESA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 1731
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(CNCC3CCNCC3)sc2-c2ccc(C(C)(C)C)cc2)cc1
InChIKey: WEJUPZWNBLRNHH-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of His6-tagged p300 HAT domain (unknown origin) assessed as disruption of p300 and Histone H4 (1-21) peptide interaction incubated for 1 hr by Alpha assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 474.76, ALogP 7.77, HBA 3, HBD 2, PSA 24.06, QED 0.38
Compound (SMILES): Cc1cccc(C#CC=C2CCN(S(=O)(=O)CC3CCCCC3)CC2)n1
InChIKey: BKTNVFHODQILHH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human mGlu5 receptor expressed in CHO-TREx cell membranes after 60 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 372.53, ALogP 3.67, HBA 3, HBD 0, PSA 50.27, QED 0.76
Compound (SMILES): Cc1cc(-c2ccc(CC(=O)Nc3ccc(-c4ccccn4)cn3)cn2)ccn1
InChIKey: OYWZGVKRJNOWPI-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Wnt-Luc Reporter Assay: Human embryonic kidney 293 cells (obtained from American Type Culture Collection, ATCC, Manassas, Va.) are cultured in DMEM medium (Gibco/Invitrogen, Carlsbad, Calif.) supplemented with 10% FBS (Gibco/Invitrogen, Carlsbad, Calif.), 50 unit/mL penicillin and 50 μg/mL of streptomycin (Gibco/Invitrogen, Carlsbad, Calif.) at 37° C. with 5% CO2 in air atmosphere. 293 cells in a 10 cm dish are co-transfected with 8 μg of STF-reporter plasmid containing a luciferase gene driven by Wnt-responsive elements and 2 μg of pcDNA3.1-Neo (Gibco/Invitrogen, Carlsbad, Calif.) with 30 μL of FuGENE6 (Roche Diagnostics, Indianapolis, Ind.) following the manufacturer's protocol. Stable cell lines (293 Wnt-Luc) were selected with 400 μg/mL of G418 (Gibco/Invitrogen, Carlsbad, Calif.). The 293 Wnt-Luc cells and L-cell Wnt3a cells (obtained from American Type Culture Collection, ATCC, Manassas, Va.) are trypsinized and co-cultured into a 384-well plate with DMEM medium supplemented with 2% FBS, and treated with different concentrations of a compound of the invention. After 24 hours, the firefly luciferase activities are assayed with the Bright-Glo Luciferase Assay System (Promega, Madison, Wis.). The IC50 is measured when the effect of the compound reduces the luminescence signal by 50%.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 381.44, ALogP 4.09, HBA 5, HBD 1, PSA 80.66, QED 0.56
Compound (SMILES): COc1ccccc1CN(C)CCCCNC(=O)c1cc(O)c(C(=O)NCCCCN(C)Cc2ccccc2OC)cc1O
InChIKey: JUJICGCBEHOUCZ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BuChE using butyrylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 606.76, ALogP 4.4, HBA 8, HBD 4, PSA 123.6, QED 0.12
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cnn(C3CCCCC3)c1-2
InChIKey: HHBYOKBHKXOQMK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 424.63, ALogP 7.64, HBA 4, HBD 1, PSA 47.28, QED 0.46
Compound (SMILES): Cc1cc(C(=O)NC2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cnc1N
InChIKey: HPWXZEVJFZKRBB-NYXAKURHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FFAH expressed in Escherichia coli using AAMCA as substrate incubated for 1 min measured for 50 mins by fluorescence assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 482.51, ALogP 5.93, HBA 5, HBD 2, PSA 90.13, QED 0.47
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCn2cccc2)C3)n(C)c1=O
InChIKey: NSQNWVPBSQYBSI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.38, ALogP -0.25, HBA 8, HBD 0, PSA 69.99, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)NC(=O)C23CCCc2ccccc23)cc1
InChIKey: YGRGZNKVCGIGFG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in rat erythrocytes assessed as reduction in sorbitol accumulation incubated for 3 hrs in presence of 28 mM glucose by gas chromatographic analysis relative to control
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 370.43, ALogP 2.47, HBA 4, HBD 1, PSA 83.55, QED 0.82
Compound (SMILES): Cc1ccccc1-n1cc(C(=O)NCc2ccc(C(=O)NC(C)(C)C(N)=O)cc2)cn1
InChIKey: QJMVNOAJMZKRQT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.49, ALogP 2.1, HBA 5, HBD 3, PSA 119.11, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(OP(=O)(O)c2ccccc2)cc1
InChIKey: HADGOFIYAKWMTA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 313.27, ALogP 1.22, HBA 4, HBD 2, PSA 106.69, QED 0.83
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(N)=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(N)=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)NCC(=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: YKIDBZOEARMASG-WFYQZXEFSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.428 nM (pChEMBL 9.369999885559082)
Descriptors: MW 3646.16
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)[C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: OPBGDRSDYSFCBR-TUEQUYMMSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at human RXFP4 receptor expressed in CHOK1 cells cotransfected with beta-galactosidase assessed as inhibition of forskolin-stimulated cAMP by beta-galactosidase reporter gene assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 2092.35
Compound (SMILES): FC(F)(F)Cc1cc2c(N[C@H]3CC[C@H](N[C@@H]4C[C@H]4c4ccccc4)CC3)ncnc2s1
InChIKey: GHFWKCSPLHGKTP-ZTTFOMCMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) by Promega MAO-Glo assay
Measurement: IC50 = 65880 nM (pChEMBL 4.179999828338623)
Descriptors: MW 446.54, ALogP 5.66, HBA 5, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1CCc1ccc(C(F)(F)F)cc1-2
InChIKey: ZNXJEWKOFNEPDQ-ZJNRKIDTSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132C mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition and measured for 60 mins in presence of NADPH by diaphorase/resazurin-based fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 490.46, ALogP 4.64, HBA 7, HBD 1, PSA 85.17, QED 0.53
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4c(Cl)cccc4[nH]3)CC2)cc1
InChIKey: RNWJQFRWBPTMAA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.91, ALogP 3.67, HBA 4, HBD 1, PSA 57.8, QED 0.67
Compound (SMILES): CCOC(=O)c1cc2ccccc2n1Cc1ccc(C)cc1
InChIKey: HCTFJVURTSOPIG-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 over-expressed in HEK-Blue cells assessed as inhibition of C12-iE-DAP induced NF-kappaB transcriptional activity preincubated for 1 hr followed by addition of C12-iE-DAP measured after 18 hrs by SEAP reporter gene assay
Measurement: IC50 = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 293.37, ALogP 4.17, HBA 3, HBD 0, PSA 31.23, QED 0.68
Compound (SMILES): N#CN1CCC(NC(=O)c2ccc(-c3cccc(Cl)c3)cc2)C1
InChIKey: VVEVWXPBSKUVRO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 325.8, ALogP 3.29, HBA 3, HBD 1, PSA 56.13, QED 0.88
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(N3CCOCC3)c(F)c2)C1
InChIKey: BBPQWUANHWYFMS-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 318.35, ALogP 0.95, HBA 5, HBD 1, PSA 68.6, QED 0.84
Compound (SMILES): CS(=O)(=O)Nc1cc(-c2ccncc2)cnc1Cl
InChIKey: KDSFLYIZGIJKAW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.74, ALogP 2.17, HBA 4, HBD 1, PSA 71.95, QED 0.88
Compound (SMILES): O=[N+]([O-])c1ccc2nc3c(nc2c1)/C(=N\O)c1ccccc1-3
InChIKey: KVZSJRZDWSIABG-JXAWBTAJSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Binding affinity to human full-length JNK2 (M1 to Q382 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 292.25, ALogP 2.75, HBA 6, HBD 1, PSA 101.51, QED 0.33
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: NKZFUEPYJJNRCM-PLUWKHBFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 924.09, ALogP -0.56, HBA 10, HBD 8, PSA 258.31, QED 0.13
Compound (SMILES): CSc1ccc(C(SCC(=O)NO)P(=O)(O)O)cc1
InChIKey: HTOYGFWFDNRLAI-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli
UniProt: W8T2T2
Assay: Inhibition of recombinant Escherichia coli IspC expressed in Escherichia coli M15 using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 323.33, ALogP 1.82, HBA 5, HBD 4, PSA 106.86, QED 0.27
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: HQBAWNLKYLZICH-JJLBNTPWSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1637.87
Compound (SMILES): Cc1cc(N2CCN(CC(=O)Nc3n[nH]c4ncccc34)CC2)n2ncnc2n1
InChIKey: KSQYZELCKVEQEJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.43, ALogP 0.46, HBA 9, HBD 2, PSA 120.23, QED 0.51
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1cnc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: YAPMPKPHXQZPED-LXTBHBSOSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 574.6, ALogP 5.57, HBA 6, HBD 3, PSA 84.51, QED 0.26
Compound (SMILES): Nc1nccc(Oc2ccc(Nc3nccc4ccn(-c5ccc(F)cc5)c(=O)c34)cc2F)c1Cl
InChIKey: BFSZDJBZPXCQJS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-induced cMET autophosphorylation in human MKN45 cells preincubated for 1 hr followed by HGF addition and measured after 10 mins by ELISA
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 491.89, ALogP 5.83, HBA 7, HBD 2, PSA 95.06, QED 0.32
Compound (SMILES): O=C1Nc2c(ccc3ccccc23)S(=O)(=O)N1
InChIKey: KVDCOZGHMLQVAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 483.6 nM (pChEMBL 6.320000171661377)
Descriptors: MW 248.26, ALogP 1.66, HBA 3, HBD 2, PSA 75.27, QED 0.74
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N3C(=O)OCC3c3ccc(B(O)O)cc3)c(C3CC3)cc12
InChIKey: FXZJMTXNUVIEOM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b wild-type NS5B RNA dependent RNA polymerase infected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 514.32
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccc(Cl)cc2Cl)C3)n(C)c1=O
InChIKey: LOIDJPMSQHLMTM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.29, ALogP 1.8, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): C[C@H]1CCCN1CCCOc1ccc2c(c1)CC[C@H]1[C@@H]3[C@H](C(=O)N4CCCC4)CC(=O)[C@@]3(C)CC[C@H]21
InChIKey: IBYVXJKTGRSNJL-KKZGWGMXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]methyl- N-alpha methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex H3 receptor measured after 30 mins by scintillation counter method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 492.7, ALogP 5.21, HBA 4, HBD 0, PSA 49.85, QED 0.51
Compound (SMILES): CCOc1ncnc(C)c1-c1ccc(Oc2nccc3occc23)cc1C
InChIKey: FXASDENXAAMBPO-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 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 361.4, ALogP 5.09, HBA 6, HBD 0, PSA 70.27, QED 0.49
Compound (SMILES): COc1ccc(CNC(=O)CN(CCCCCC(=O)Nc2ccccc2N)C(=O)c2cc(C)cc(C)c2)cc1
InChIKey: RGNQNFZOMAIYEK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 insect cells ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.67, ALogP 4.85, HBA 5, HBD 3, PSA 113.76, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC(C(=O)N/N=C/c3ccccc3)CC2=O)cc1
InChIKey: BNOSIOACPICPJD-RGVLZGJSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 386.43, ALogP 0.84, HBA 5, HBD 2, PSA 121.93, QED 0.58
Compound (SMILES): COc1ccc(-c2csc(N3N=C(c4ccc(F)cc4)CC3c3ccccc3O)n2)cc1
InChIKey: CINHWIQNTCXLHW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 preincubated for 10 mins followed by Mca-PLGL-Dpa-AR-NH2 substrate addition and measured for 5 mins by fluorescence assay
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 445.52, ALogP 6.02, HBA 6, HBD 1, PSA 57.95, QED 0.41
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1
InChIKey: HGAFJBXQTDAANX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 493.54, ALogP 3.68, HBA 7, HBD 2, PSA 117.95, QED 0.38
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccccc3OC)cc2)cc1CC(=O)O
InChIKey: WNZRKSQCSOZRSN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at recombinant human PPARalpha assessed as inhibition of GW7647-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 631.65, ALogP 6.92, HBA 7, HBD 1, PSA 95.58, QED 0.16
Compound (SMILES): CCOC(=O)CCNc1ccc([C@H]2C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)cc1
InChIKey: MGNBQDNMQGAURK-ZUFGVENISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 572.75, ALogP 5.45, HBA 7, HBD 1, PSA 69.26, QED 0.38
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(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)CO)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(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](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: UHENNKGVNLCNHJ-GLRKHBMESA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 2912.52
Compound (SMILES): CCCCNC(=O)Nc1ccc(-c2ccc(CN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1
InChIKey: LXFYAANLQKZEQU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 3334 addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 473.62, ALogP 5.85, HBA 4, HBD 2, PSA 62.83, QED 0.38
Compound (SMILES): O=C(O)c1ccc(C(=O)N2CCc3c(c(=O)oc4ccccc34)C2)cc1
InChIKey: OXUKTNZACAKVRG-UHFFFAOYSA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of recombinant MTHFD1 (unknown origin) assessed as reduction in methenyl-THF formation using tetrahydrofolate, NADP and formaldehyde incubated for 30 mins by NADP-dependent dehydrogenase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.34, ALogP 2.69, HBA 4, HBD 1, PSA 87.82, QED 0.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DYOXLDYEYWIIIM-WUZPERASSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at recombinant human OTR expressed in HEK293 cells assessed as increase in intracellular calcium level measured at 3 secs interval for 5 mins by fura-2/AM dye based micro spectrofluorometric method
Measurement: EC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 1075.26
Compound (SMILES): COc1cc(OCc2cccc(Cl)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: GFNNKNVPWRADJB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured in presence of recombinant hirudin
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 441.9, ALogP 5.45, HBA 8, HBD 0, PSA 71.02, QED 0.35
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccc(C4CC4)cc32)cc1
InChIKey: GLZCWMXIUBFQEM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full-length recombinant HDAC6 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 455.51, ALogP 3.45, HBA 6, HBD 2, PSA 93.33, QED 0.33
Compound (SMILES): C=CCCN1C(=O)[C@@H](C)N(C2CCOCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ccc21
InChIKey: YEZKKIMJJAQTOO-OAQYLSRUSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Displacement of biotinylated probe from human TAF1 bromodomain 2 (1522 to 1656 residues) expressed in Escherichia coli BL21 (DE3) by alphascreen assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 562.72, ALogP 3.95, HBA 8, HBD 2, PSA 99.27, QED 0.44
Compound (SMILES): COc1ccc(-n2cc(COc3ccc(/C=C4\SC(=S)NC4=O)cc3)nn2)cc1
InChIKey: BXOFFZDMKRHPKI-ZDLGFXPLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 catalytic activity using arachidonic acid as substrate pre-incubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.51, ALogP 3.34, HBA 8, HBD 1, PSA 78.27, QED 0.48
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC3(CCN(c4cc(C)ncc4C)C3)C2)s1
InChIKey: GESPHCYALBESRP-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of OGA in HEK293 cells assessed as increase in O-GlcNAcylated protein level by Hoechst staining based microscopic method
Measurement: IC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 385.54, ALogP 3.22, HBA 6, HBD 1, PSA 61.36, QED 0.88
Compound (SMILES): Nc1nonc1/C(=N/O)N[C@@H]1CCc2ccccc21
InChIKey: YXKZLVVRGCYFQA-SECBINFHSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzyme Assay: HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminolevulinic acid for 48 hours at 16 degrees Celsius. IDO1 protein was purified using Ni2+-affinity resin and size exclusion chromatography. Purified protein was then diluted in assay buffer (50 mM Tris pH 7.0, 1% glycerol, 20 μM methylene blue, 0.05% Tween-20, 20 mM sodium ascorbate, 100 units/mL catalase to obtain a final IDO1 concentration of 40 nM. IDO1 solution (30 μM) or buffer alone (30 μM) were dispensed to wells of the assay plate using a BioRAPTR liquid dispenser (Beckman Coulter). Assay plates containing compound and IDO1 enzyme were incubated at room temperature for 30 minutes. Afterwards, 10 μL of 400 μM tryptophan in assay buffer were added to each well of the assay plate using a BioRAPTR liquid dispenser. Plates were incubated at room temperature for 60 minutes and reactions were quenched by addition of 10 μL of 0.5 M methyl isonipecotate in dimethyl sulfoxide. Plates were sealed and incubated at 37° C. for 4 hours or 50° C. for 2 h. The plates are allowed to cool and then centrifuged for 1 minute at 1000×g. The resulting fluoresence was measured in an Envision plate reader (Perkin Elmer) with a 400/25 nm excitation filter and an 510/20 nm emission filter.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.27, ALogP 1.06, HBA 6, HBD 3, PSA 109.56, QED 0.32
Compound (SMILES): O=C(C1CCOCC1)N1N=CCC1c1ccccc1
InChIKey: VCBLHMUYNPNWHV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 258.32, ALogP 2.37, HBA 3, HBD 0, PSA 41.9, QED 0.82
Compound (SMILES): CC(=O)N1CCC(C(=O)N2N=CC[C@H]2c2ccccc2)CC1
InChIKey: RAZBNWZNUFECAN-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 299.37, ALogP 2.2, HBA 3, HBD 0, PSA 52.98, QED 0.84
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: RFDHWTXDKIGDJD-BEAYCLROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells incubated for 7 hrs in absence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 658.42, ALogP -1.31, HBA 19, HBD 6, PSA 309.42, QED 0.14
Compound (SMILES): COC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)N
InChIKey: ZDBBOXFYCRHCTR-DCAQKATOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in prostaglandin production preincubated for 10 mins followed by arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.42, ALogP -2.77, HBA 7, HBD 4, PSA 159.93, QED 0.33
Compound (SMILES): CCCN(C(=O)CCCCCCC(=O)N(CCC)[C@H]1CC2=CC(=O)O[C@]23C[C@H]1N1CCCC[C@H]13)[C@H]1CC2=CC(=O)O[C@]23C[C@H]1N1CCCC[C@H]13
InChIKey: BEWQNSXDQMQWLG-PVNFQGFPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human HepG2/DOX cells assessed as doxorubicin IC50 at 10 uM measured within 48 hrs by MTT assay (Rvb = 69.3 +/- 3.9 uM)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 690.93, ALogP 5.05, HBA 8, HBD 0, PSA 99.7, QED 0.2
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3cccc(C#N)c3)cc2-c2ccc3nsnc3c2)n1
InChIKey: UUNISKASUMHIFH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant untagged p38alpha expressed in Escherichia coli using ATF2 as substrate incubated for 60 mins in presence of [33P]-ATP by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.52, ALogP 4.44, HBA 8, HBD 1, PSA 109.38, QED 0.42
Compound (SMILES): Nc1ccc(C/N=C2/C3C4CC5C6C4C2C6C2(OCCO2)C53)cc1
InChIKey: KGMCVOGBZQPRMQ-QOCHGBHMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 322.41, ALogP 2.34, HBA 4, HBD 1, PSA 56.84, QED 0.85
Compound (SMILES): Oc1ccc(-c2c(-c3ccc(Cl)cc3)nc3c(N4CCOCC4)nccn23)cc1
InChIKey: CZSKDVLQDHVZEP-UHFFFAOYSA-N
Target: GRIA1/CACNG2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y698
Assay: Negative allosteric modulation of recombinant human GluA1 flop isoform/TARPgamma2 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux at 100 uM by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.87, ALogP 4.26, HBA 6, HBD 1, PSA 62.89, QED 0.55
Compound (SMILES): CO[C@@H]1CCC[C@H]1[C@](C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1
InChIKey: XWVPFMAEIFLCFQ-IDZRBWSNSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 468.65, ALogP 4.98, HBA 5, HBD 0, PSA 63.29, QED 0.57
Compound (SMILES): N#Cc1cccc(C(=O)Nc2ccc3c(c2)C(N2CC4CCC(C2)N4C(=O)C2CCCC2)CC3)c1
InChIKey: KYGDDUXGUSBEGS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgammat in mouse CD4 positive T cells assessed as inhibition of Th17 cell differentiation by measuring IL-17 release after 4 days by cellular staining based flow cytometry
Measurement: IC50 = 422.6 nM (pChEMBL 6.369999885559082)
Descriptors: MW 468.6, ALogP 4.66, HBA 4, HBD 1, PSA 76.44, QED 0.71
Compound (SMILES): COc1ccc2c(=O)n(C)c(SCc3ccc(C(=O)Nc4ccccc4N)cc3)nc2c1
InChIKey: XENPZBJDQVYEKB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant His-tagged HDAC2 (1 to 582 residues) expressed in baculovirus infected insect cells using FLUOR DE LYS Green as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 446.53, ALogP 4.07, HBA 7, HBD 2, PSA 99.24, QED 0.26
Compound (SMILES): COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cn[nH]c2n1
InChIKey: KZHCODPYMRDEJU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin)
Measurement: IC50 = 3138 nM (pChEMBL 5.5)
Descriptors: MW 537.65, ALogP 3.99, HBA 10, HBD 4, PSA 145.36, QED 0.26
Compound (SMILES): CN(CCC(=O)Nc1ccc(O)c2ncccc12)c1ccccc1
InChIKey: STCVZOOEXOQGHB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every min for 20 mins by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.38, ALogP 3.41, HBA 4, HBD 2, PSA 65.46, QED 0.71
Compound (SMILES): Cc1cc(-c2cc(NS(C)(=O)=O)cnc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12
InChIKey: AAENFZKMGPEDRU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 2 (344 to 455 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin-labeled H4 peptide addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 446.44, ALogP 3.44, HBA 6, HBD 2, PSA 105.56, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](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(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: SGIDMYDYTBFBSN-TYRZRTKUSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 4071.7
Compound (SMILES): CC(=O)c1cccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)c1
InChIKey: ABQAARMKWWSMGM-PMERELPUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 637.68, ALogP 4.75, HBA 8, HBD 1, PSA 93.57, QED 0.21
Compound (SMILES): COC(=O)[C@H]1[C@H](c2ccc(C)cc2)N(c2ccc(S(N)(=O)=O)cc2)C(=O)CN1S(C)(=O)=O
InChIKey: RUACOAMJVHCUGA-RBUKOAKNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 481.55, ALogP 0.53, HBA 7, HBD 1, PSA 144.15, QED 0.61
Compound (SMILES): Cc1c(C)c2ccc(OCCCCN3CCc4ccccc4C3)cc2oc1=O
InChIKey: FIZCTLFFIOOEEU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 377.48, ALogP 4.63, HBA 4, HBD 0, PSA 42.68, QED 0.46
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O)c1nnc(C)n1-2
InChIKey: WVDIPPMCQKBWHV-NLMANCKPSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 (unknown origin) by TR-FRET assay
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 745.21, ALogP 2.19, HBA 12, HBD 5, PSA 231.63, QED 0.13
Compound (SMILES): Cc1cc(N)nc(CCc2cc(F)cc(CC[C@@H]3C[C@H](F)CN3C)c2)c1
InChIKey: ASCMQTSVWSFRKT-AZUAARDMSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 359.46, ALogP 3.87, HBA 3, HBD 1, PSA 42.15, QED 0.85
Compound (SMILES): Cl.Cn1cc2c(nc(NCCN)n3nc(-c4ccco4)nc23)n1
InChIKey: LYNLNGFEBUUGKF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells by radioligand competition analysis
Measurement: Ki = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 298.31, ALogP 0.64, HBA 9, HBD 2, PSA 112.09, QED 0.57
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCCCN4CCCCC4)cc3)cc(=O)c2c1
InChIKey: NDDYCWJCTGXGIS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins prior to substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 419.57, ALogP 6.19, HBA 4, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): CCCCCCC(Sc1nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2s1)C(=O)O
InChIKey: BJOXHGZHSVWGQV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at Gal4-fused PPARgamma LBD (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 499.08, ALogP 6.27, HBA 6, HBD 2, PSA 96.36, QED 0.24
Compound (SMILES): COCCNc1ccc2c(C(=O)NCC3CCC(F)(F)CC3)c(Cl)ccc2n1
InChIKey: FSZBWUFOVGIKHN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R in LPS-stimulated human THP1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP stimulation and measured after 30 mins by sandwich ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 411.88, ALogP 4.5, HBA 4, HBD 2, PSA 63.25, QED 0.66
Compound (SMILES): CN(c1ccc(-c2ccccc2)cn1)C1CCN(C#N)C1
InChIKey: JBKBOQDILPUBTP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 278.36, ALogP 2.74, HBA 4, HBD 0, PSA 43.16, QED 0.81
Compound (SMILES): N#CN1CCC(N2CCCN(c3ccccc3)S2(=O)=O)C1
InChIKey: BTZIMHAIFNHYRF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 306.39, ALogP 1, HBA 4, HBD 0, PSA 67.65, QED 0.76
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)ccc1-c1cnc(OCC(C)C)c(Cl)c1
InChIKey: IAWNWMDZDAMTKU-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells incubated for 3 to 5 mins at -50 mV holding potential by electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.9, ALogP 3.13, HBA 6, HBD 1, PSA 94.59, QED 0.75
Compound (SMILES): O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)N1CCOCC1
InChIKey: BXTKCAQATANWLJ-LYZKPYIFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using Z-Phe-Arg-AMC as substrate after 5 mins by fluorimetric method
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 829.5, ALogP 4.66, HBA 6, HBD 3, PSA 125.04, QED 0.24
Compound (SMILES): Cc1c(NS(=O)(=O)c2ccc(F)cc2)cccc1-c1ccc(C(=O)c2cc(F)c(F)c(O)c2F)s1
InChIKey: DFEGXLJVPDWUGH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 521.51, ALogP 6.02, HBA 5, HBD 2, PSA 83.47, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncn(C(=O)c3c(F)cccc3F)n2)cc1
InChIKey: HTFSQZHIWGSTMP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of GST-tagged AURORA B (unknown origin) expressed in baculovirus infected Sf9 cells using MBP as substrate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 379.35, ALogP 1.64, HBA 7, HBD 2, PSA 119.97, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=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](C(=O)NC1CCSCc2cccc(c2)CSCCC(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O)[C@@H](C)CC
InChIKey: QZQAJXCSMQILLA-VZAMYNNQSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells at 4:1 compound to HP23 ratio incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 2759.21
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)O)[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: AXVLQOCBWGDELE-GOEBONIOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 394.84, ALogP 2.17, HBA 4, HBD 2, PSA 117.77, QED 0.82
Compound (SMILES): COC(=O)c1cc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)cc(C(=O)OC)c1
InChIKey: ZYFRMHSVTFOVLD-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral protein expressing human HL2/3 cells and TZM-bl target cells preincubated overnight with TZM-bl cells followed by co-incubation with HL2/3 cells for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 572.62, ALogP 6.63, HBA 7, HBD 1, PSA 99.76, QED 0.21
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3nc4ccccc4o3)c1=O)COC2
InChIKey: AOIAKTDISZJQNS-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant human HIF-PHD3 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 385.33, ALogP 0.59, HBA 8, HBD 3, PSA 143.89, QED 0.58
Compound (SMILES): CCn1ncc(-c2nc3c(S[C@H]4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C
InChIKey: YMPNWOPBPIAKPI-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 455.59, ALogP 2.67, HBA 9, HBD 0, PSA 90.96, QED 0.55