lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIKey: QYKOMVKBDKOREW-QNWVGRARSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 496.48, ALogP 5, HBA 4, HBD 0, PSA 53.09, QED 0.59
Compound (SMILES): O=c1[nH]c(CCCCN2CCC(Cc3ccccc3)CC2)nc2c1sc1ccccc12
InChIKey: MICVWHTYJAERJN-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 = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 431.61, ALogP 5.42, HBA 4, HBD 1, PSA 48.99, QED 0.4
Compound (SMILES): Cc1cccc(C#CC=C2CCN(C(=O)c3ccccc3)CC2)n1
InChIKey: CUGQIYJEIVMVKC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using 3-[2-(N,N-diethylamino)ethyl]-7-methoxy-4-methylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 316.4, ALogP 3.6, HBA 2, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1cc(-c2cccc([N+](=O)[O-])c2)no1
InChIKey: YZCQBEDJOIIXFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 385.36, ALogP 2.59, HBA 7, HBD 0, PSA 123.62, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN)C(C)C)CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O
InChIKey: IWNWXPRWSFWNMU-GYSAZADJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using Ac-QRSRpNA as substrate incubated for 30 mins measured for 7 mins by morrison plot analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 3471
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(F)(F)F)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]32)cc1
InChIKey: KNWRNHMAMAMVEU-WMYRKXHHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in human LNCAP cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 499.62, ALogP 6.27, HBA 3, HBD 1, PSA 40.54, QED 0.49
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@H](CC(=O)O)C(=O)O)cc2)o1)[C@@H](CC)N(O)C=O
InChIKey: QWPXKANFHZIFFK-NJDAHSKKSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 588.61, ALogP 2.23, HBA 8, HBD 6, PSA 215.58, QED 0.05
Compound (SMILES): COC(=O)N[C@H](C(=O)N1[C@H](c2ncc(-c3ccc4c(c3)-c3ccc(-c5cnc([C@@H]6C[C@@H]7CCCC[C@@H]7N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc3-4)[nH]2)C[C@@H]2CCCC[C@@H]21)C(C)C
InChIKey: LFXMDNLJQGQKTL-MRPUBFQWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a con infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 3.33 nM (pChEMBL 8.479999542236328)
Descriptors: MW 845.06, ALogP 8.54, HBA 8, HBD 4, PSA 174.64, QED 0.11
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2cccc(Cl)c2O)cc1.O=C(O)C(F)(F)F
InChIKey: WAEUQAZBHHOEQN-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of recombinant human N-terminal his-tagged KLK1 (19 to 262 residues) expressed in baculovirus infected sf9 insect cells using R110 labelled GSK3162232A as substrate measured every 30 secs intervals for 5 mins by Rhodamine110 dye-based fluorescence assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 289.72, ALogP 2.58, HBA 3, HBD 4, PSA 99.2, QED 0.52
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1cccc(-c2ccccc2)c1
InChIKey: PJPDFQSMVBLGDH-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 15 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.4, ALogP 3.12, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): COC(=O)[C@@H](C)c1ccc2c(C)cc(O)c(C)c2c1
InChIKey: OFFMAJGHURTMLL-JTQLQIEISA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of COX2 (unknown origin) assessed as reduction in prostaglandin E2 production incubated for 10 mins before arachidonic acid addition and measured after 25 mins by LC-MS/MS analysis
Measurement: IC50 = 66100 nM (pChEMBL 4.179999828338623)
Descriptors: MW 258.32, ALogP 3.44, HBA 3, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): Oc1ccc(CNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: LLBRADQTDMRJOG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as dissociation constant for enzyme-inhibitor complex using acetylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 304.39, ALogP 4.43, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): COCc1cc(COc2ccccc2CC(=O)O)cc(-c2cccc([C@H](N)CO)c2)c1
InChIKey: OYSYQZPSVJNNKM-HSZRJFAPSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of FD-mediated alternative complementation pathway in 50% human whole blood assessed as reduction in zymosan-induced membrane-attack complex formation preincubated for 15 mins followed by zymosan stimulation and measured after 40 mins by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 421.49, ALogP 3.7, HBA 5, HBD 3, PSA 102.01, QED 0.46
Compound (SMILES): CCc1ccc(/C=C2\C=C(CCN3CCOCC3)c3ccccc32)c2ccccc12
InChIKey: XCRNNVGBASJBRF-LYBHJNIJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 395.55, ALogP 6.06, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): CC(=O)NCCN(Cc1ccccc1)C(=O)c1nn(C)c2c1C(C)(C)Oc1ccc(Br)cc1-2
InChIKey: CFUGYMRDZZPXBR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR transfected in human HEK293T cells o-expressing pGL3/hBSEP/luc incubated for 24 hrs by Steady-Glo reagent based luciferase reporter gene assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 511.42, ALogP 4.26, HBA 5, HBD 1, PSA 76.46, QED 0.54
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cnn(-c3ccc(Cl)c(Cl)c3)c1-2
InChIKey: AEDDUCGDZOJJSE-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 487.47, ALogP 8.43, HBA 4, HBD 1, PSA 47.28, QED 0.34
Compound (SMILES): CN(C)c1ccc(CNC(=O)[C@@H]2CNC[C@H]2c2ccc(C(F)(F)F)c(F)c2)cc1
InChIKey: ONLUGUMUKZHJAF-DLBZAZTESA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using EDANS-CO-CH2-CH2-CO-ALERMFLSFP-Dap(DABCYL)OH as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.43, ALogP 3.53, HBA 3, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)NCNC(=O)c1cccc(-c2cccc(C(F)(F)F)c2)c1
InChIKey: LXQMNRZCLNMNHU-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 491.51, ALogP 4.22, HBA 4, HBD 3, PSA 98.74, QED 0.2
Compound (SMILES): Cc1cc(-c2ccc(C(F)(F)F)cc2)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: BSRDLFYUONDKIF-SNVBAGLBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 336.31, ALogP 4.49, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)C1C1CCCCC1
InChIKey: CBIIFLNUGQBIPM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 367.37, ALogP 4.4, HBA 3, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]1CSSCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC1=O)C(C)(C)C)C(C)C
InChIKey: WSVKOBDRWPRWGW-DOZIAHAHSA-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 inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 2478.93
Compound (SMILES): CCCOc1cc2c(NC(C)c3ccc(-c4ccccc4CN(C)C)s3)nc(C)nc2cn1
InChIKey: OYXKTCOUEOXERD-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 20 mins in presence of GDP-Dy647P1 by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 461.64, ALogP 6.09, HBA 7, HBD 1, PSA 63.17, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1O)c1c(F)cccc1I
InChIKey: WAZYATJEHLEAMU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition of human TLR7 expressed in HEK293 cells assessed as reduction in R848-induced NFkappaB production incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 585.21, ALogP 7.22, HBA 3, HBD 2, PSA 58.56, QED 0.19
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(C(F)(F)F)cc2)C1C1CCCCC1
InChIKey: AEOUXLOMXHQQGV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 367.37, ALogP 4.4, HBA 3, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): CCOc1ccccc1N1CCN(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1
InChIKey: NWEUYCGJFOKESD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 457.02, ALogP 3.6, HBA 5, HBD 0, PSA 39.26, QED 0.64
Compound (SMILES): CN1CCC(c2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1
InChIKey: WDLBUONJQGHSKT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) expressed in Escherichia coli assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 310.36, ALogP 1.31, HBA 6, HBD 1, PSA 79.7, QED 0.77
Compound (SMILES): C=CC(=O)N1CCN2c3c(cnc4cc(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)OC[C@H]2C1
InChIKey: WVMYEIUNCJOMQJ-OAHLLOKOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound biotinylated human C-terminal Avi/His6-tagged KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in SOS1-mediated GDP/GTP nucleotide exchange by preventing recognition between KRAS G12C mutant and Ras binding domain of N-terminal Avi/GST-tagged Raf-1 (51 to 149 residues) preincubated for 4 hrs followed by SOS1 and GTPgammaS addition by FRET assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 459.94, ALogP 4.34, HBA 5, HBD 1, PSA 74.35, QED 0.45
Compound (SMILES): CN1CCN(c2nc(N)nc(CC3CCCCC3)n2)CC1
InChIKey: XDVBCPKSVWBVSR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea-pig ileum assessed as inhibition of histamine-induced contractions after 15 mins
Measurement: Kd = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 290.42, ALogP 1.33, HBA 6, HBD 1, PSA 71.17, QED 0.91
Compound (SMILES): COc1cc(/C=C2\S/C(=N\c3ccccc3)N(CC(=O)O)C2=O)ccc1OCc1ccccc1
InChIKey: NDZZSTHGLWHOQA-WTTGCPTKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in NADPH oxidation using L-idose as substrate
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 474.54, ALogP 4.96, HBA 6, HBD 1, PSA 88.43, QED 0.46
Compound (SMILES): Cn1cc(CN2CCC(c3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)cn1
InChIKey: JJUBVVYZQHPFMF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) expressed in Escherichia coli assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 390.45, ALogP 1.62, HBA 8, HBD 1, PSA 97.52, QED 0.57
Compound (SMILES): O=C(NCCc1cc(C(=O)NO)no1)c1cccc(-c2ccccc2)c1
InChIKey: WJTIJZGSCAJHKB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC6 (1 to 1215 residues) expressed in baculovirus infected sf9 insect cells using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 351.36, ALogP 2.43, HBA 5, HBD 3, PSA 104.46, QED 0.47
Compound (SMILES): Cc1cccc(Cn2nc(C)c3c(NC(=O)c4csc5c(N)ncnc45)cccc32)n1
InChIKey: KZVIZFHCMVWFNT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 429.51, ALogP 3.94, HBA 8, HBD 2, PSA 111.61, QED 0.45
Compound (SMILES): CC(C)(Nc1nc(-c2ccncc2Cl)nc2cnccc12)C(F)(F)F
InChIKey: GPKFECYSQTWZCI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 3 hrs in presence of FAM-KKLRRTLSVA-COOH by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 367.76, ALogP 4.49, HBA 5, HBD 1, PSA 63.59, QED 0.74
Compound (SMILES): CCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)nc1
InChIKey: LJSVNIIDJZHSGQ-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 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 438.51, ALogP 1.71, HBA 7, HBD 2, PSA 131.17, QED 0.62
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ncc(-c4ccc(F)cc4)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KXFSIBNDNICFDT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 488.48, ALogP 2.27, HBA 9, HBD 1, PSA 117.56, QED 0.41
Compound (SMILES): Cl.NCc1ccc(-n2c(-c3cccnc3N)nc3ccc(-c4ccccc4)nc32)cc1
InChIKey: UAUMLXOVAOBIIT-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of full length unphosphorylated AKT2 (1 to 481 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAEG as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 392.47, ALogP 4.19, HBA 6, HBD 2, PSA 95.64, QED 0.48
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CCN1CCc2ccccc2C1
InChIKey: JFYMYKHSDMIJPH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as enzymatic activity by AlphaLISA assay
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 338.41, ALogP 2.86, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): COc1ccc(C(=O)N2CCC(n3cncc3-c3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)CC2)cc1
InChIKey: PTDKDGSKFGXJBG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor in LPS/IFN-gamma-differentiated human THP-1 cells assessed as suppression of BzATP-stimulated IL-1beta release per-incubated for 30 mins before BzATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 568.66, ALogP 5.35, HBA 8, HBD 0, PSA 103.62, QED 0.24
Compound (SMILES): CC(=O)SCC(CSC(C)=O)C(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c(C#N)cnc2cc1OC[C@H](O)CO
InChIKey: LHJVOUDPKROHFZ-AREMUKBSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human partial length EGFR L858R mutant (R669 to V1011 residues) expressed in bacterial expression system under equilibrate/3-fold dilution/eqiulibrate condition by scanKINETIC assay
Measurement: Kd = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 727.24, ALogP 6.07, HBA 12, HBD 4, PSA 170.87, QED 0.11
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C(C)c3ccc4c(c3)COB4O)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: CBCGDDWZVGSJDX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase C316N mutant 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 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 562.43
Compound (SMILES): Cl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCNCC2)cc1)c1ccccc1
InChIKey: MHJROKGEBXKHJA-YOYNBWDYSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to ERRbeta (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 414.55, ALogP 4.53, HBA 4, HBD 3, PSA 55.73, QED 0.5
Compound (SMILES): CC[C@@H](C(=O)N(C)C)N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1
InChIKey: JWIBANYZPONULW-LNLFQRSKSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Allosteric inhibition of HCV genotype 1a NS5A infected in human W11.8 cells assessed as reduction in viral RNA replication after 4 days by ELISA
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 460.64, ALogP 4.87, HBA 4, HBD 1, PSA 77.92, QED 0.61
Compound (SMILES): Cc1noc(C)c1CSCC(=O)N1CCN(c2ccccc2F)CC1
InChIKey: JSXBFJSTDXQCOA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activity of Compounds in PSA Luciferase Assay: The biological activity of analogs 5-16, 18, 20, 26, JJ-450, and the resolved enantiomers JJ-450A and J-450B was determined and compared to HTS hit 1 (IC50 7.3 μM) and MDV3100 (IC50 1.1 μM) using the Dual-Glo luciferase system (Promega, WI, USA) in C4-2-PSA-rl cells, which were generated by transfection with PSA6.1-luc and pRL-TK followed by stable selection using G418 and puromycin. C4-2-PSA-rl stable cells were cultured in RPMI 1640 medium with 10% FBS, 1% penicillin-streptomycin, 1% L-glutamine, 10 mg/mL puromycin, and 50 mg/mL G418. C4-2-PSA-rl cells were seeded in 24-well plates such that they reached 75-80% cell monolayer density after 24 h. C4-2-PSA-rl cells were then treated for 24 h with 0, 0.2, 0.8, 3.2, 12.8, or 25 μM of each compound dissolved in DMSO (0.8% DMSO/well) in the presence of 1 nM synthetic androgen R1881, with each experimental condition in triplicate. The cells were also treated in parallel with 12.8 μM compound 1 and 12.8 μM MDV3100 as positive controls. Each compound was tested in at least two independent experiments. Luciferase activity was assayed using the Dual-Luciferase® Reporter Assay System (Promega) using LMax II Microplate Reader (Molecular Devices). The luciferase assay results were acquired using SoftMax Pro5.45 software (Molecular Devices) and analyzed using GraphPad Prism. PSA6.1-luc activity was normalized to the Renilla luciferase activity. Relative luciferase activity was calculated as the quotient of androgen-induced PSA-firefly/Renilla luciferase activity. Since PSA promoter activity correlates to AR transcriptional activity, inhibition of AR will result in decreased PSA-luciferase activity. IC50 values were calculated using GraphPad Prism and data represent the mean and SD of 2-6 independent experiments.
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.46, ALogP 3.01, HBA 5, HBD 0, PSA 49.58, QED 0.82
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COCCOCCN)P(=O)(O)C[C@@H](CCc1ccccc1)C(=O)O
InChIKey: XPIPNUJNPAGORG-XRODADMRSA-N
Target: Carboxypeptidase A4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI42
Assay: Inhibition of human CPA4 using AAFP as substrate preincubated for 45 mins to 2 hrs measured at 30 sec intervals for 15 mins by UV/vis-spectrophotometry
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 593.61, ALogP 1.48, HBA 8, HBD 6, PSA 197.51, QED 0.1
Compound (SMILES): COc1cc(CC(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)cc(OC)c1OC
InChIKey: UXMOTLPQGDBXOT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Competitive inhibition of human recombinant full length GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated with enzyme for 10 mins followed by substrate and 25 uM ATP addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 508.58, ALogP 5.21, HBA 7, HBD 2, PSA 98.36, QED 0.3
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)nc3cc(CN4CCOCC4)sc23)cc1
InChIKey: VAGJZHYRXRYBBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.47, ALogP 2.9, HBA 6, HBD 1, PSA 77.68, QED 0.73
Compound (SMILES): Cc1ccc(Oc2ccc(-c3cnc(-c4cc(O)c(O)c(Br)c4Br)o3)cc2)cc1
InChIKey: RWNXHFJDYZGYKR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 > 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 517.17, ALogP 7.05, HBA 5, HBD 2, PSA 75.72, QED 0.28
Compound (SMILES): C[C@H]1CC[C@@H](c2cn(C)c3cc(C(=O)NS(=O)(=O)C4CC4)ccc23)C1
InChIKey: LSTKSEATDGHIEL-QWHCGFSZSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 at -50 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 360.48, ALogP 3.3, HBA 4, HBD 1, PSA 68.17, QED 0.91
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3)c([N+](=O)[O-])cnc2cc1OCCCN(C)Cc1ccccc1
InChIKey: XROQYDFRMMFXOS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 506.99, ALogP 6.45, HBA 7, HBD 1, PSA 89.76, QED 0.14
Compound (SMILES): c1cnc2c(Nc3ccc4c(C5CC5)nsc4c3)n[nH]c2c1
InChIKey: KORQLNIAJHVCSJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 307.38, ALogP 4.19, HBA 5, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3Cl)c3c2CCS(=O)(=O)O3)cc1
InChIKey: KDBPSMFJVTWLGA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using varying levels of butyrylthiocholine iodide as substrate by Line weaver Burk reciprocal plot analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 390.85, ALogP 3.47, HBA 6, HBD 0, PSA 70.42, QED 0.64
Compound (SMILES): Cc1cc(N)nc2sc(C(=O)NCCc3ccc(N4CCNCC4)cc3)c(N)c12
InChIKey: AJFDZWXJBDXDNT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.55, ALogP 2.15, HBA 7, HBD 4, PSA 109.3, QED 0.51
Compound (SMILES): O=C(c1cnn(-c2nn3cccc3c(=O)[nH]2)c1)N1CCC2(CC1)CC2
InChIKey: NOGJLJRPBPSZKZ-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 338.37, ALogP 1.22, HBA 6, HBD 1, PSA 88.29, QED 0.76
Compound (SMILES): COc1ncc(-c2ccc3c(c2)N(c2ccc(C)cc2)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: VSSMIYHJVDZVQW-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 519.55, ALogP 5.06, HBA 6, HBD 1, PSA 97.83, QED 0.38
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc(-c4ccccn4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: GTHMPINSCSBMGC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 486.56, ALogP 3.06, HBA 9, HBD 1, PSA 114.07, QED 0.42
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCOCC5)c4n3)nnc21
InChIKey: DVANQYCQWXMWPM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of His tagged human recombinant PIM2 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 431.5, ALogP 3.01, HBA 9, HBD 1, PSA 89.7, QED 0.53
Compound (SMILES): COc1ncc(-c2nc(C(=O)NC(=N)N)c(N)nc2N)cn1
InChIKey: XFGYFQDKMRBURI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of recombinant human ERG expressed in CHO cells incubated for 12 mins by whole cell voltage clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.29, ALogP -1.27, HBA 9, HBD 5, PSA 191.8, QED 0.34
Compound (SMILES): CC(C)(C)CNc1nccc(NC2CCNCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YCZAUAWPFJPAIT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of 3 nM [3H]Nalpha-methylhistamine from human H3R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 263.39, ALogP 2.1, HBA 5, HBD 3, PSA 61.87, QED 0.78
Compound (SMILES): O=c1oc2ccccc2c2nn(CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc12
InChIKey: JYVIERAMBICZRE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs in presence of ATP by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.47, ALogP 2.25, HBA 7, HBD 0, PSA 88.65, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccc(C(F)(F)F)cc32)cc1
InChIKey: LDANZSVZHVZFQZ-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 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 483.45, ALogP 3.59, HBA 6, HBD 2, PSA 93.33, QED 0.32
Compound (SMILES): Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HQDQKMVQJREOAX-LWPKXAGOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human alpha-thrombin in phosphate/HEPES/Tricine/Tris buffer by ITC method
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 367.45, ALogP 0.84, HBA 5, HBD 3, PSA 114.34, QED 0.7
Compound (SMILES): O=C(c1ccc(-c2cc(NS(=O)(=O)c3ccc(F)cc3)c(F)cc2F)s1)c1cc(F)c(F)c(O)c1F
InChIKey: HNXVLHDEEPNFTM-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 543.47, ALogP 5.99, HBA 5, HBD 2, PSA 83.47, QED 0.18
Compound (SMILES): CC(=O)c1cnc(N)nc1N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: WEHWXEIMYUDVOQ-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 measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.88, ALogP 2.66, HBA 9, HBD 1, PSA 111.41, QED 0.49
Compound (SMILES): Cc1c(C(=O)N2CC(c3ccc(F)c(F)c3)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: DCNYREMNSILLAT-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 411.41, ALogP 2.27, HBA 5, HBD 1, PSA 83.88, QED 0.72
Compound (SMILES): c1cc(CNc2ccn3ncc(-c4ccc5cn[nH]c5c4)c3n2)ccn1
InChIKey: PJONNNARWQLZOH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804M mutant (unknown origin)expressed in human BaF3 cells assessed as reduction in cell viability incubated for 48 hrs by celltiter glo luminescence cell viability assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 341.38, ALogP 3.28, HBA 6, HBD 2, PSA 83.79, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: OYUHIGSESZOJBJ-UWHLTILDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 713.58, ALogP -1.69, HBA 7, HBD 8, PSA 255.69, QED 0.04
Compound (SMILES): O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: VIFGVVNHPQYNBJ-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 520.04, ALogP 7.15, HBA 3, HBD 1, PSA 49.77, QED 0.34
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccc(C#N)s2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: XTPBKJJFRXGTTG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of PDHK4 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 421.48, ALogP 3.58, HBA 6, HBD 2, PSA 104.87, QED 0.66
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)s2)c1
InChIKey: ONNBCDSUCDVCHG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in HEK293 cell membranes assessed as suppression of 100 nM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 358.85, ALogP 5.72, HBA 3, HBD 2, PSA 50.36, QED 0.63
Compound (SMILES): CC1CCCc2c(-c3cccc(O)c3)nc(N)nc21
InChIKey: JDCXNNSDFFPWPI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at recombinant human Gi-coupled H3 receptor expressed in HEK293T cells assessed as reduction in histamine-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 to 15 followed by histamine addition for 10 mins and subsequent forskolin-stimulation by Glo-sensor assay
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 255.32, ALogP 2.87, HBA 4, HBD 2, PSA 72.03, QED 0.82
Compound (SMILES): CCCc1ccc(-c2ccc(N(C[C@@H](N)Cc3ccccc3)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl
InChIKey: UAYCWYWJFRBBRB-ABRWRXFFSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in PPLS-HA-GPR88 CHO cells assessed as effect on forskolin-induced cAMP accumulation after 30 mins by Eu-cAMP tracer-based TR-FRET assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 489.66, ALogP 6.41, HBA 3, HBD 1, PSA 59.22, QED 0.28
Compound (SMILES): O=c1[nH]c(CCCCN2CCN(Cc3ccccc3)CC2)nc2ccsc12
InChIKey: UQMYUORMLVETCV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cells incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 382.53, ALogP 3.13, HBA 5, HBD 1, PSA 52.23, QED 0.64
Compound (SMILES): Cn1c(=O)n(-c2cc(-c3ccc(F)cc3F)nc3[nH]ccc23)c2ccncc21
InChIKey: OCKYFSFDODRWGR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) using fluorescein-labeled peptide substrate incubated for 90 mins by TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.35, ALogP 3.55, HBA 5, HBD 1, PSA 68.5, QED 0.51
Compound (SMILES): N#CN1C[C@H]2CCN(C(=O)c3cn(-c4ccccc4)cn3)[C@H]2C1
InChIKey: NUXIWBUQKROULG-CJNGLKHVSA-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 307.36, ALogP 1.5, HBA 5, HBD 0, PSA 65.16, QED 0.79
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC23CCC3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: QEFYCTKQRJHROB-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 467.53, ALogP 2.13, HBA 8, HBD 1, PSA 117.83, QED 0.62
Compound (SMILES): Cc1cccc(C#CC=C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)n1
InChIKey: BNKGWCWPTBNUPV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using 3-[2-(N,N-diethylamino)ethyl]-7-methoxy-4-methylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.47, ALogP 3.02, HBA 4, HBD 0, PSA 74.06, QED 0.75
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CC(F)(F)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: FAXJRUVRKVEZNJ-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.41, ALogP 2.17, HBA 6, HBD 1, PSA 88.29, QED 0.71
Compound (SMILES): Cc1c(-c2cccnc2)ccc2c1CCNC2=O
InChIKey: CFCYGGISDOAKRO-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 238.29, ALogP 2.34, HBA 2, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C[C@@H]2CCC[C@H]3CCCC[C@H]32)C(=O)[C@@]2(C)CO2)cc1
InChIKey: IJXUVRJYZJRYCL-DCGCUPEZSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 640.82, ALogP 2.4, HBA 8, HBD 3, PSA 138.6, QED 0.26
Compound (SMILES): COc1ccc2[nH]c(C(=O)N3CCC(CC(C)(C)O)CC3)cc2c1
InChIKey: OXSCPDKUZWPWFR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-R1881 from androgen receptor (unknown origin) expressed in human HeLa cells harboring AR3A-PSA-(ARE)4-Luc13 incubated for 2 hrs by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.43, ALogP 3.19, HBA 3, HBD 2, PSA 65.56, QED 0.9
Compound (SMILES): Cc1c(C(=O)N2CCC(c3c[nH]c4cc(F)ccc34)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: XGZVTZSFSYSBQJ-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 460.51, ALogP 3.39, HBA 5, HBD 2, PSA 99.67, QED 0.49
Compound (SMILES): CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c1)c(C)n2C
InChIKey: ZBGQARCINUDNPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 547.59, ALogP 6.53, HBA 6, HBD 2, PSA 101.9, QED 0.25
Compound (SMILES): O=C(c1cnn(-c2nc3c(c(=O)[nH]2)CCC3)c1)N1CCC(c2nc3ccc(F)cc3s2)CC1
InChIKey: CUKPAUSNMKSTJU-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.53, ALogP 3.21, HBA 7, HBD 1, PSA 96.77, QED 0.5
Compound (SMILES): Cn1cncc1Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: KCJOJEZZFTUODC-ZODIEJGPSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 460.47, ALogP -0.89, HBA 13, HBD 3, PSA 186.29, QED 0.41
Compound (SMILES): O=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIKey: KYQGLUNXSLQWEB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: cAMP inhibition assays: he CisBio cAMP cell based assay kit that uses HTRF technology was utilized to assess MOR-mediated inhibition of cAMP. Assays were performed according to manufacturer's instructions, in the presence of 20 μM forskolin and 25 μM PDE-IV. All compounds were run in parallel with DAMGO and morphine.
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 428.72, ALogP 5.27, HBA 3, HBD 1, PSA 41.03, QED 0.62
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)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](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: KCLMWFZSHHKKDZ-MZFTZKIDSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1960.37
Compound (SMILES): Cc1c(C)n(Cc2cccc(C(F)(F)F)c2)c2ccc(C(=O)NCc3ccccn3)cc12
InChIKey: UHXPWBLZBYOPFU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPAR green tracer ligand from recombinant GST-tagged PPARgamma ligand binding domain (unknown origin) incubated for 4 hrs by competitive fluorescence polarization binding assay
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 437.47, ALogP 5.65, HBA 3, HBD 1, PSA 46.92, QED 0.44
Compound (SMILES): O=C(c1nn(Cc2ccccc2)c2c1CC(NCCc1ccncc1)CC2)N1CCCCC1
InChIKey: ZPJMFCCFWVLJLQ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma2 receptor (unknown origin) after 120 mins in presence of sigma1 antagonist (+)-SKF10047 by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.6, ALogP 3.64, HBA 5, HBD 1, PSA 63.05, QED 0.61