lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1ccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: QTJITIVEQCVEAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes incubated for 1 hr by Microbeta Topcount instrument based analysis
Measurement: Ki = 7132 nM (pChEMBL 5.150000095367432)
Descriptors: MW 388.9, ALogP 3.1, HBA 5, HBD 1, PSA 53.01, QED 0.74
Compound (SMILES): O=C(CCl)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: WMPMAHWIENRJCW-IBGZPJMESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease using DABCYL-KTSAVLQSGFRKME-EDANS as fluorescent substrate preincubated for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.9, ALogP 1.87, HBA 3, HBD 4, PSA 103.09, QED 0.39
Compound (SMILES): Cc1ccn2c(-c3ccnc(N[C@H](C)c4ccccc4)c3)c(-c3ccc(F)cc3)nc2n1
InChIKey: PGJFDUAMPQCXIH-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 423.5, ALogP 6.08, HBA 5, HBD 1, PSA 55.11, QED 0.37
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(N(C)C)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: PYKGGPCCQABUBI-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at full length GST-tagged human THR-alpha LBD incubated for 1 hr in presence of fluorescein labeled SRC2-2 peptide by Lanthascreen TR-FRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.29, ALogP 2.29, HBA 8, HBD 2, PSA 125.97, QED 0.61
Compound (SMILES): O=C1CCOc2ccc(-c3ccc4nnc(Cc5ccc([N+](=O)[O-])cc5)n4n3)cc21
InChIKey: COIUZPLLKVMXQX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 3203 nM (pChEMBL 5.489999771118164)
Descriptors: MW 401.38, ALogP 3.26, HBA 8, HBD 0, PSA 112.52, QED 0.38
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)N(C/C=C/S(C)(=O)=O)C2CC2)on1
InChIKey: BTWATVPVROJWGF-WUXMJOGZSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 390.46, ALogP 2.9, HBA 6, HBD 0, PSA 89.71, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: NRWPCONNTQANJA-MCJNZPIGSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIPR expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 5053.77
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5ccoc5)c5ccccc54)cccc23)cc(C)c1Cl
InChIKey: JVKLRQFCMOUTNQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 813.4, ALogP 9.19, HBA 8, HBD 2, PSA 111.1, QED 0.09
Compound (SMILES): O=C(COc1ccc(Cl)c(F)c1)NC12CC(n3cnc([C@H]4C[C@@H](OC(F)(F)F)C4)c3)(C1)C2
InChIKey: LUTCBLVONBGRRX-UNQISJMQSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 473.85, ALogP 4.28, HBA 5, HBD 1, PSA 65.38, QED 0.61
Compound (SMILES): CN1C(=O)/C(=C2/C(=O)N(CCN3CCCC3)c3ccccc32)c2ccccc21.Cl
InChIKey: HUTGBBIBBCVCOK-ANVLNOONSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease expressed in Escherichia coli BL21 DE3 expression cells using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 to 15 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 373.46, ALogP 3.02, HBA 3, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): CC(C)n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)ccc3cnc(-c4c(Cl)cnn4C(C)C)nc32)cc1
InChIKey: GRLFPMNHIDZPQW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.99, ALogP 6.4, HBA 8, HBD 0, PSA 83.42, QED 0.24
Compound (SMILES): OC[C@H]1O[C@@H](c2n[nH]c(=S)n2-c2cc(Cl)ccc2C(F)(F)F)[C@H](O)[C@@H](n2cc(-c3ccc(Br)c(F)c3F)nn2)[C@H]1O
InChIKey: OTGNRFVSZUQTIQ-RBUQIHAASA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of his-tagged N-terminal recombinant human Gal-3 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 683.84, ALogP 4.3, HBA 10, HBD 4, PSA 134.24, QED 0.14
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2C[C@H](C)CC[C@@H]2c2ccccc2)c1
InChIKey: QTEUKKSXBURGBJ-RDTXWAMCSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 337.42, ALogP 3.33, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): O=C(c1n[nH]c2ccccc12)N1CCOc2ccncc2C1
InChIKey: LGHICVBDUUWEHT-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at human AHR stably tranfected in HEK293-T-REx cells co-expressing EGFP assessed as increase in AHR nuclear translocation incubated for 45 mins by Hoechst staining based fluorescence imaging analysis
Measurement: EC50 = 0.237 nM (pChEMBL 9.619999885559082)
Descriptors: MW 294.31, ALogP 1.99, HBA 4, HBD 1, PSA 71.11, QED 0.74
Compound (SMILES): COc1cc2nc(C#N)nc(NC3CCN(C(C)C)CC3)c2cc1OC
InChIKey: YZCVYKLALYEZAY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.44, ALogP 2.8, HBA 7, HBD 1, PSA 83.3, QED 0.88
Compound (SMILES): N[C@@]12CCC(=O)C3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)C2C5
InChIKey: UGMHMJLRYWSMNU-OSXBXZONSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR extracted from HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 340.42, ALogP 1.49, HBA 5, HBD 2, PSA 75.79, QED 0.85
Compound (SMILES): O=C(O)c1cnn(-c2ncc(OCc3cccc(Oc4ccccc4)c3)cn2)c1
InChIKey: ZTEFQRMMMRVQCO-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 388.38, ALogP 3.73, HBA 7, HBD 1, PSA 99.36, QED 0.51
Compound (SMILES): COc1ccc([C@H]2N[C@H](C(=O)NCc3ccc(C(=O)NO)cc3)Cc3c2[nH]c2ccccc32)cc1OC
InChIKey: YEKGEIQCLVGOON-WIOPSUGQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc as substrate by fluorescence based assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 500.56, ALogP 3.22, HBA 6, HBD 5, PSA 124.71, QED 0.2
Compound (SMILES): CN(C)c1ccc(Nc2nc(-c3ccc4c(c3)OCCO4)nc3ccccc23)cc1
InChIKey: LUCFPIMQWQMVBQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 398.47, ALogP 4.88, HBA 6, HBD 1, PSA 59.51, QED 0.53
Compound (SMILES): OC1(C(F)(F)F)c2ccccc2-c2ccccc21
InChIKey: QUWFPBFDQYCMED-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human recombinant PDHK2 assessed as residual PDH activity in presence of ATP using sodium pyruvate/Coenzyme A/thiamine pyrophosphate as substrates incubated for 90 mins by UV-transparent microplate analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 250.22, ALogP 3.47, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): CCn1cc(N(c2nc(C(N)=O)c(-c3ccc[nH]3)s2)C2CC2)cn1
InChIKey: NGLKYNIVMORJOQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 342.43, ALogP 2.75, HBA 6, HBD 2, PSA 92.83, QED 0.72
Compound (SMILES): c1ccc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cc1
InChIKey: GYUNRLZOSIBOCG-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 355.44, ALogP 4.57, HBA 4, HBD 1, PSA 41.3, QED 0.58
Compound (SMILES): Cc1nc(Cc2ccc(-c3ccccc3)cc2)nc(C(=O)NCC(=O)O)c1O
InChIKey: RNJLQAHYMHEWME-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 377.4, ALogP 2.56, HBA 5, HBD 3, PSA 112.41, QED 0.61
Compound (SMILES): Cc1ccc(C(C)C)cc1OCC(=O)NCCC1=CCCCC1
InChIKey: VPEPWBOFQOUJPZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 315.46, ALogP 4.5, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): C/C(=C\Cc1ccc(F)cc1)CO
InChIKey: FYEXAXFLKABKLW-XNWCZRBMSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced intracellular Ca2+ flux in presence of 5 uM AITC by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 180.22, ALogP 2.31, HBA 1, HBD 1, PSA 20.23, QED 0.71
Compound (SMILES): COc1ccc(NC(=S)NNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)cc1
InChIKey: OFWUDQZPPLWRDW-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 11230 nM (pChEMBL 4.949999809265137)
Descriptors: MW 467.55, ALogP 5.02, HBA 4, HBD 4, PSA 91.07, QED 0.22
Compound (SMILES): N#Cc1ccc(N2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2)nn1
InChIKey: FAQFNXVJXPMMLX-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate incubated for 10 mins in presence of ATP by scintillation counting analysis
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 391.35, ALogP 2.14, HBA 6, HBD 0, PSA 82.35, QED 0.79
Compound (SMILES): CC(=O)N(C)CC(Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: CKQOYKAPATXIQU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 440.59, ALogP 4.85, HBA 4, HBD 1, PSA 54.02, QED 0.44
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1c[nH]c2ccc(F)cc12
InChIKey: IOCYWJDHLYXSTD-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 332.42, ALogP 5.65, HBA 1, HBD 1, PSA 19.03, QED 0.51
Compound (SMILES): COCCNc1c(Cc2ccccc2)c(C)nc2ncnn12
InChIKey: GEERMKPKHRKXIY-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.36, ALogP 2.08, HBA 6, HBD 1, PSA 64.34, QED 0.71
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CCNCC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: RDWRDUFEWMSPGQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 611.77, ALogP 4.53, HBA 9, HBD 3, PSA 122.94, QED 0.22
Compound (SMILES): O=C1c2cc(F)ccc2[C@@]2(CCN(Cc3ccc(F)cc3)C2=O)N1Cc1cc2cccnc2[nH]1
InChIKey: CPBKLDMQDYNQFU-AREMUKBSSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 458.47, ALogP 4.12, HBA 3, HBD 1, PSA 69.3, QED 0.5
Compound (SMILES): COc1cc(C)ccc1NC(=O)C(C)(C)c1ccccc1C(C)C
InChIKey: LTNFUJOPQFDICR-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 325.45, ALogP 5.04, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): COc1ccc(/C(C#N)=C/C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: ZHCKBSYAYDXUSY-ONNFQVAWSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 297.27, ALogP 0.89, HBA 5, HBD 2, PSA 108.29, QED 0.49
Compound (SMILES): Cc1sc(-c2cccnc2)nc1C1(CNC(=O)c2ccc(F)c(F)c2-c2ccc(C(F)(F)F)cc2)NC(=O)NC1=O
InChIKey: DRGHOYBVMSJEQU-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 587.53, ALogP 4.94, HBA 6, HBD 3, PSA 113.08, QED 0.22
Compound (SMILES): Cn1cnnc1[C@H](c1cccc(N2Cc3c(Cl)cc(CNC4(C)CCC4)cc3C2=O)c1)[C@H]1C[C@@H](F)C1
InChIKey: UJEQWHRLDYTMPE-OHUGHZGNSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of CBL-B (unknown origin)
Measurement: IC50 ~ 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 508.04, ALogP 5.54, HBA 5, HBD 1, PSA 63.05, QED 0.46
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2ccccc2)CCCC1
InChIKey: GYAJRICUIFQQTL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.62, ALogP 4.09, HBA 6, HBD 2, PSA 112.7, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: WIEZATCFWCZWRG-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 389.52, ALogP 3.18, HBA 5, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): C/C(=N\OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl)c1ccc(F)cc1
InChIKey: GMJQEXOCDFLDPJ-DNTJNYDQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 405.23, ALogP 3.36, HBA 5, HBD 1, PSA 98.82, QED 0.48
Compound (SMILES): O=C(O)CC(NC(=O)C(NC(=O)OCc1ccccc1)c1ccccc1)C(=O)COC(=O)c1ccccc1
InChIKey: YSVNQGPHSUECHK-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of N-terminal His-tagged Caspase-1 (unknown origin)
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 518.52, ALogP 3.04, HBA 7, HBD 3, PSA 148.1, QED 0.31
Compound (SMILES): Nc1ccc2[nH]c(CN3C(=O)c4cc(F)ccc4[C@]34CCN(Cc3ccc(F)cc3)C4=O)cc2n1
InChIKey: TWPCXFCEZJPTDU-SANMLTNESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 473.48, ALogP 3.71, HBA 4, HBD 2, PSA 95.32, QED 0.47
Compound (SMILES): COc1ccc([C@@H]2[C@@H](c3ccc(F)cc3)C(=O)N2C2CCN(C(=O)n3cncn3)CC2)cc1
InChIKey: XXOSFVMTNQPDNP-FGZHOGPDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL (1 to 303 residues) expressed in human HeLa cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 12.52 nM (pChEMBL 7.900000095367432)
Descriptors: MW 449.49, ALogP 3.23, HBA 6, HBD 0, PSA 80.56, QED 0.57
Compound (SMILES): Cn1cc(-c2ccccc2OCC2CC2)c2nn(CC3CCN(S(C)(=O)=O)CC3)cc2c1=O
InChIKey: GKCQEDVRGDZCTD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 470.6, ALogP 2.86, HBA 7, HBD 0, PSA 86.43, QED 0.53
Compound (SMILES): CC(C)n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)ccc3cnc(-c4cccc5cnn(C)c45)nc32)cc1
InChIKey: OLLXOOGQSCQULX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.55, ALogP 5.86, HBA 8, HBD 0, PSA 83.42, QED 0.27
Compound (SMILES): COc1ccc(F)cc1CNc1ccc2[nH]nc(C#N)c2c1
InChIKey: FKJULAYHGQSZLK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 296.31, ALogP 3.19, HBA 4, HBD 2, PSA 73.73, QED 0.78
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC(=O)C3CCC(N)C3)s2)c1
InChIKey: DYTLIGUHWCSORE-YUVSOPLDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 531.73, ALogP 4.34, HBA 6, HBD 5, PSA 108.28, QED 0.28
Compound (SMILES): Cc1nc2sc3c(c2c(C)c1Br)NC(c1ccccc1Cl)NC3=O
InChIKey: QLPGGGUXXDZZQF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by discoverX kinome scan assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 422.74, ALogP 5.18, HBA 4, HBD 2, PSA 54.02, QED 0.57
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1cccc(N2CCCC2)c1
InChIKey: UJAYMZFFVBXORR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 423.56, ALogP 4.77, HBA 4, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): Cc1ccc(OC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC3CCCC3)s2)c1
InChIKey: ZLGAUOBPVUZLQW-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 489.69, ALogP 5.6, HBA 5, HBD 3, PSA 62.39, QED 0.37
Compound (SMILES): CCN(c1cn[nH]c1)c1nc(C(N)=O)c(-c2ccc[nH]2)s1
InChIKey: BXMXMKVIGYUXRY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human ALK5 by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 302.36, ALogP 2.12, HBA 5, HBD 3, PSA 103.69, QED 0.67
Compound (SMILES): CCOc1ccccc1-c1[nH]nc(C(=O)NC/C=C/S(C)(=O)=O)c1Cl
InChIKey: ZUXNLJMNCDRPTM-UXBLZVDNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.86, ALogP 2.42, HBA 5, HBD 2, PSA 101.15, QED 0.76
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3N(CC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C(=O)OC(C)(C)C)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: HYDGQZMWTJHTGE-ZSFNYQMMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using Histone H3 as fluorometric substrate incubated for 30 mins by HRP based plate reader assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 855.09, ALogP 7.07, HBA 9, HBD 2, PSA 153.82, QED 0.21
Compound (SMILES): CC(C)CNc1cc(-c2ccc3c(c2)-c2ccc(O[C@@H](C)C(N)=O)cc2OC3)ncn1
InChIKey: UAIRXIIBCGUXKB-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 418.5, ALogP 4.02, HBA 6, HBD 2, PSA 99.36, QED 0.6
Compound (SMILES): C=C(CNC(=O)c1cc(-c2ccccc2OCC)[nH]n1)S(C)(=O)=O
InChIKey: GPZYRJIXUIQRCC-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.41, ALogP 1.76, HBA 5, HBD 2, PSA 101.15, QED 0.79
Compound (SMILES): CC(C(=O)NCCSc1ccccc1C(F)(F)F)P(=O)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: XLZWWGXLJQMLNT-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6G7
Assay: Activation of N-terminal His-tagged recombinant Escherichia coli ClpP expressed in Escherichia coli SG1146(DE3) assessed as degradation of casein-FITC preincubated for 10 mins followed by casein addition measured for over 100 mins by fluorescence based assay
Measurement: EC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 613.48, ALogP 7.35, HBA 3, HBD 1, PSA 46.17, QED 0.13
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(Cl)(Cl)Cl)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: ZSMNIFMLEWJRJS-OJFNHCPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal hexa-histidine tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using HiLyte Fluor 488TM-ESATLQSGLRKAK-QXL520TM-NH2 as substrate by FRET assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 548.9, ALogP 1.91, HBA 5, HBD 3, PSA 131.4, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: ULNWGHNYDOHHRS-LFTUUFLJSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIPR expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 4151.67
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)cc1
InChIKey: PNSFNXURLSDVRV-UHFFFAOYSA-N
Target: Protein Aster-A (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CP6
Assay: Displacement of tert-butyl 2-(4-((3-(4-(3-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)propoxy)butoxy)propyl)carbamoyl)benzamido)-3a,6,7,7a-tetrahydrothiazolo[5,4-c]pyridine-5(4H)-carboxylate from aster A (unknown origin) assessed as change in fluorescence intensity
Measurement: IC50 = 1181 nM (pChEMBL 5.929999828338623)
Descriptors: MW 417.53, ALogP 4.48, HBA 6, HBD 1, PSA 80.76, QED 0.79
Compound (SMILES): CCOC(=O)c1cnc(S(C)(=O)=O)nc1N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: YDKPYHRFBNCZIO-FQEVSTJZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of full-length BTK (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 614.69, ALogP 4.08, HBA 13, HBD 1, PSA 168.31, QED 0.2
Compound (SMILES): C=CCNCC(O)COc1cc(C(C)C)ccc1C
InChIKey: HIXURYPODZMHGG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 263.38, ALogP 2.63, HBA 3, HBD 2, PSA 41.49, QED 0.56
Compound (SMILES): CCCCOc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I
InChIKey: ZVRNTTWOULEGER-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR expressed in Escherichia coli BL21 (DE3) using DHF as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins in presence of NADPH by spectrophotometry
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 442.3, ALogP 4.34, HBA 6, HBD 2, PSA 96.28, QED 0.49
Compound (SMILES): O=C(NC[C@H]1CC[C@H](n2cc3ccc(-c4cnn(C(F)F)c4)cc3n2)CC1)c1cc(F)c(O)c(F)c1
InChIKey: BWIASFCXGPXAFM-QUWSVYMGSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using estradiol and NAD as substrate incubated for 2 hrs by Envision plate reader analysis
Measurement: IC50 < 2.6 nM (pChEMBL 8.585000038146973)
Descriptors: MW 501.48, ALogP 5.44, HBA 6, HBD 2, PSA 84.97, QED 0.34
Compound (SMILES): O[C@H]1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3ccccn3)CC2)C1
InChIKey: LHGSCSVXVROEGG-PMACEKPBSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61362
Assay: Binding affinity to mouse His-tagged CHI3L1 assessed as dissociation constant incubated for 10 mins by NT647 fluorescent dye based microscale thermophoresis assay
Measurement: Kd = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 371.91, ALogP 3.38, HBA 4, HBD 1, PSA 39.6, QED 0.89
Compound (SMILES): NC(=O)c1nc(N(c2cnn(-c3ccncc3)c2)C2CC2)sc1-c1ccc[nH]1
InChIKey: XFJKFHGASMEIAM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 391.46, ALogP 3.12, HBA 7, HBD 2, PSA 105.72, QED 0.53
Compound (SMILES): O=C(NNC(=S)Nc1cccc([N+](=O)[O-])c1)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIKey: SFOGBNQOCLONHB-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 482.53, ALogP 4.92, HBA 5, HBD 4, PSA 124.98, QED 0.16
Compound (SMILES): C/C=C(\C)C(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]2(O)COC(C)=O
InChIKey: FQNLJTCBYDPXRQ-KRMQLTGNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 534.65, ALogP 3.82, HBA 9, HBD 1, PSA 125.43, QED 0.27
Compound (SMILES): CC(C)n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)ccc3cnc(-c4ccnn4C)nc32)cc1
InChIKey: LLUVVSCMMTXFEW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.49, ALogP 4.7, HBA 8, HBD 0, PSA 83.42, QED 0.35
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1cccc(Cl)c1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: GKCXCNDNKCVLQP-QGOAFFKASA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.01, ALogP 2.06, HBA 6, HBD 2, PSA 147.19, QED 0.48
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCNC(=O)CCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c2c1)c1c(Cl)cncc1Cl
InChIKey: DDHPDOGCZLIDPA-WPRGIUPFSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin)
Measurement: IC50 = 0.449 nM (pChEMBL 9.350000381469727)
Descriptors: MW 812.72, ALogP 5.96, HBA 11, HBD 4, PSA 193.3, QED 0.07
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN(Cc1ccc(C(=O)NO)cc1)C3
InChIKey: UPPQHOBFCWKZGU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 351.41, ALogP 2.85, HBA 4, HBD 3, PSA 77.59, QED 0.5
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1ccccc1[N+](=O)[O-]
InChIKey: LAVLOVPVLLSGCF-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 312.33, ALogP 2, HBA 7, HBD 0, PSA 89.46, QED 0.54
Compound (SMILES): CCCCCCCCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: WZVMAVZYMXZJOE-HICYURJWSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 345.52, ALogP 2.1, HBA 5, HBD 5, PSA 92.95, QED 0.31
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccncc3)cc12
InChIKey: OCFSNJHEQQYNIL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 323.4, ALogP 2.88, HBA 5, HBD 1, PSA 66.93, QED 0.8
Compound (SMILES): Cc1nc2ncnn2c(NCCO)c1Cc1ccccc1
InChIKey: PMYIWCWPEDZXII-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.34, ALogP 1.43, HBA 6, HBD 2, PSA 75.34, QED 0.74
Compound (SMILES): COc1cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C2=O)c2c(cc(C(=O)O)n2C)c1OC
InChIKey: SWDOUSXHOCDXNI-JOCHJYFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: TR-FRET Binding Assay: Measurements were carried out in OptiPlate-384 White Opaque 384-well plates (Perkin Elmer. Shelton, Conn.). The assay was run using a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) that was purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification, 300 nM FITC-Bak peptide, 1 nM recombinant Maltose Binding Protein (MBP) tagged Mcl-1 (residues 172-327) and 1 nM terbium conjugated-MBP antibody were added to assay buffer (4.5 mM Monobasic potassium phosphate, 15.5 mM Dibasic potassium phosphate, 1 mM Sodium EDTA, 50 mM NaCl, 1 mM DTT, 0.05% Pluronic F-68, pH 7.5). Compounds are diluted in DMSO in a 16-point, semilog serial dilution scheme. For the BAK FITC TR-FRET assay 50 nL compound is added to 20 μL of assay buffer containing Bak-FITC. MBP tagged Mcl-1 protein and antibody, for a final DMSO concentration of 0.25% and a top concentration of 10 μM. A FITC-Bak peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. The plate was mixed and incubated for 3 hours at room temperature. TR-FRET signal (Delta F) is measured on a Biotek Cytation 3 multimode plate reader equipped with a filter cube containing an Ex 340/30 Em 620/10 nm filter and an Ex 340/30 Em 520 filter.
Measurement: Ki < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 772.73, ALogP 9.02, HBA 9, HBD 1, PSA 112.98, QED 0.14
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=N)NCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: LKGYQUQHVGIHMG-LDBQJEKASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1247.52
Compound (SMILES): N#Cc1ccc(-c2ccc(-n3cc(CC(NC(=O)C4(c5ccccc5)CC4)C(=O)NC4CC(O)C4)nn3)cc2)cc1
InChIKey: LVSHHZHUWFBHGX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to GST-tagged PIN1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 546.63, ALogP 3.2, HBA 7, HBD 3, PSA 132.93, QED 0.3
Compound (SMILES): C/C(=C/C=C\[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: VZFRNCSOCOPNDB-PQKHEMERSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of [3H]-AMPA from AMPA in rat brain membrane preincubated for 15 mins followed by [3H]-AMPA addition and measured after 40 mins by scintillation counting method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 311.33, ALogP 0.97, HBA 4, HBD 4, PSA 123.93, QED 0.52
Compound (SMILES): N#Cc1cncnc1N
InChIKey: JAIYUIOGVNRXEW-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis H37Ra pantothenate synthetase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 120.11, ALogP -0.07, HBA 4, HBD 1, PSA 75.59, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: VXVVJBDACKYVGX-PMERELPUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 569.75, ALogP 6.43, HBA 5, HBD 4, PSA 108.14, QED 0.16
Compound (SMILES): Cn1nccc1[C@]1(CNC(=O)c2ccc(C(F)(F)F)c(F)c2-c2ccc(C(F)(F)F)cc2)NC(=O)NC1=O
InChIKey: OJRUOSUETPHYEU-NRFANRHFSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 543.4, ALogP 3.73, HBA 5, HBD 3, PSA 105.12, QED 0.34
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ncc[nH]1)NC2(C)C
InChIKey: YUVLPFRTJOFKLP-IJLUTSLNSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 231.34, ALogP 2.81, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): Cc1cccc([C@@H](C)Nc2c[nH]c(=O)c(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)c2)c1
InChIKey: HAEAFOURVQABJY-HXUWFJFHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) by ELISA
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 459.59, ALogP 3.86, HBA 5, HBD 3, PSA 80.47, QED 0.5
Compound (SMILES): COc1cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nc(C)nc5C)c43)C2=O)c2c(cc(C(=O)O)n2C)c1OC
InChIKey: XWYZUTIILSTBQK-JOCHJYFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His 6-fused Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 3 hrs by TR-FRET method
Measurement: Ki < 0.075 nM (pChEMBL 10.125)
Descriptors: MW 784.74, ALogP 9.39, HBA 9, HBD 1, PSA 120.94, QED 0.14
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(/C=C/C(=O)NO)cc1)C(=O)NCc1ccc(F)cc1F
InChIKey: BHFFTMWSRYAROQ-SQJNWEJSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 9.51 nM (pChEMBL 8.020000457763672)
Descriptors: MW 587.62, ALogP 1.96, HBA 6, HBD 6, PSA 165.73, QED 0.13
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCCCN
InChIKey: DHFAMAPCXYOUNE-SANMLTNESA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 573.74, ALogP 4.04, HBA 6, HBD 4, PSA 128.61, QED 0.24
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3ccc(C4CCN(S(C)(=O)=O)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIKey: MPKJCQVFEZWQIG-OAHLLOKOSA-N
Target: TEL/KDR (CHIMERIC PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant TEL/VEGFR2 (unknown origin) transduced in mouse BaF3 cells incubated for 48 hrs by Cell Titer Glo assay
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 546.48, ALogP 5.61, HBA 6, HBD 1, PSA 101.07, QED 0.34
Compound (SMILES): COc1cc(OC)c(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c(OC)c1
InChIKey: IFDMGOJWFQVHKR-ZDLGFXPLSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic Alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Bio-rad microplate reader analysis
Measurement: IC50 = 44620 nM (pChEMBL 4.349999904632568)
Descriptors: MW 430.44, ALogP 3.86, HBA 8, HBD 0, PSA 108.21, QED 0.37
Compound (SMILES): CN(CCCNC(=O)c1ccc(-c2ccccc2)s1)Cc1ccc(F)cc1
InChIKey: DYPYDIIWTYWXRM-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 382.5, ALogP 4.81, HBA 3, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: MGHHWIAFYJLXKW-ULKKMRMTSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Binding affinity to recombinant human TMPRSS6 using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 690.9, ALogP 3.57, HBA 9, HBD 6, PSA 192.05, QED 0.04
Compound (SMILES): CC(C)C(=O)Nc1ccc(N(C)C)c(C(=O)NCc2cccc(-c3nccs3)c2)c1
InChIKey: NOUSJMBZQMEGPS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 422.55, ALogP 4.4, HBA 5, HBD 2, PSA 74.33, QED 0.59
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)CCC)C(=C)[C@@H]3C[C@H]12
InChIKey: IMHSDNZYGAWDRQ-PPLBCVRQSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 318.41, ALogP 3.56, HBA 4, HBD 0, PSA 52.6, QED 0.45
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S(=O)(c1ccc(NCCCN2CCOCC2)cc1)N1c2ccccc2Oc2ccccc21
InChIKey: RANCRFTWPHPFFR-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx preincubated 300 secs followed by addition of KCL/CaCl2 and measured for 300 secs in presence of Cav1 blocker nifedipine by calcium 6 dye based calcium influx assay
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 465.58, ALogP 4.45, HBA 6, HBD 1, PSA 71.11, QED 0.52