lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(/C=C/c2ccccc2)cc1)C(C)C
InChIKey: RUZRCMKCYUECKF-HOILZHLUSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of mu-calpain in porcine erythrocyte using Suc-Leu-Tyr-AMC as substrate by microtiter plate assay based Dixon plot analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 456.61, ALogP 3.89, HBA 4, HBD 2, PSA 92.34, QED 0.4
Compound (SMILES): Cc1ccc2c3c1CCN3CCNC2
InChIKey: YAWTUURYQPWTRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 188.27, ALogP 1.46, HBA 2, HBD 1, PSA 15.27, QED 0.66
Compound (SMILES): NC(=O)Cc1ccccc1CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccno1
InChIKey: NDTUTMMJUZWKRA-SFHVURJKSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in HEK293T cells assessed as induction of Galphaq-stimulated IP1 formation incubated for 2 hrs by FRET assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 406.44, ALogP 1.36, HBA 5, HBD 3, PSA 127.32, QED 0.49
Compound (SMILES): CCN(CC)c1cc(-c2ccncc2)c(-c2ccccc2)nn1
InChIKey: JMOIAQYMVKBXJO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 304.4, ALogP 4.05, HBA 4, HBD 0, PSA 41.91, QED 0.71
Compound (SMILES): C=CS(=O)(=O)NC1CCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: WFANJBIYVIYXER-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos B cells assessed as reduction in BCR-stimulated calcium flux after 1 hr in dark condition measured for 180 sec
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 362.46, ALogP 1.53, HBA 4, HBD 3, PSA 108.29, QED 0.75
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: AUZNKBDCRDYQNP-DJKKODMXSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 16120 nM (pChEMBL 4.789999961853027)
Descriptors: MW 315.74, ALogP 3.72, HBA 2, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): O=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)c1cc(C(F)(F)F)ccn1
InChIKey: OVHBBHALQAGCJU-OAHLLOKOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotic acid as substrate measured for 68 mins by DCIP based colorimetric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.37, ALogP 4.23, HBA 4, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): O=c1n(Cc2cc3cc(Br)ccc3n2CCCCO)c2cnccc2n1C1CC1
InChIKey: NQKMOJOEYVFXFG-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 455.36, ALogP 4.07, HBA 6, HBD 1, PSA 64.98, QED 0.43
Compound (SMILES): CN(CCC#N)c1nc(N(C)C2CCNC2)nc2cc(C(C)(C)C)sc12
InChIKey: BECHACSCDYGTIK-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.54, ALogP 3.14, HBA 7, HBD 1, PSA 68.08, QED 0.87
Compound (SMILES): CC(C)C[C@@H](NC1CCCCC1)C(=O)N1CCCC[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: OUFALBVXADUJCB-RPBOFIJWSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 479.67, ALogP 4.15, HBA 5, HBD 3, PSA 100.35, QED 0.53
Compound (SMILES): Oc1ccc(C(c2ccc(O)cc2)C(Br)(Br)Br)cc1
InChIKey: CSHGNLUDXTVAEE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERalpha ligand binding domain expressed in Escherichia coli BL21alpha cells incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 450.95, ALogP 5.07, HBA 2, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): Cl.Clc1ccc(OC[C@@H]2C[C@H]3C[C@H]3N2)cn1
InChIKey: VZIQKVIAFWXNFL-ANYFZDTESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 224.69, ALogP 1.86, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: GSEPOEIKWTXTHS-ABXNNFBUSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06760
Assay: Inhibition of rat liver beta-glucuronidase
Measurement: IC50 = 42490 nM (pChEMBL 4.369999885559082)
Descriptors: MW 486.69, ALogP 5.39, HBA 4, HBD 3, PSA 94.83, QED 0.49
Compound (SMILES): O=C1C(=O)N(C23CC4CC(CC(C4)C2)C3)C(=O)N1CCCCCCN1C(=O)C(=O)N(C23CC4CC(CC(C4)C2)C3)C1=O
InChIKey: DBYOZCAWZYZFAV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 578.71, ALogP 4.07, HBA 6, HBD 0, PSA 115.38, QED 0.23
Compound (SMILES): C#CCN(CC#C)c1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: QBCUMVLXCNHZSS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate peincubated for 15 mins followed by substrate addition measured at 1 min interval by Ellman's method
Measurement: IC50 = 883.7 nM (pChEMBL 6.050000190734863)
Descriptors: MW 308.81, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): C=CC[C@@]1(O)C[C@H]2[C@@H]3CC[C@H]([C@H](C)CC#N)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: MYRXYZZZJZBCJS-NIRYUCEDSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human GPBAR1 receptor expressed in HEK293T cells after 18 hrs by cAMP response element driven renilla-luciferase dual reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 399.62, ALogP 5.47, HBA 3, HBD 2, PSA 64.25, QED 0.62
Compound (SMILES): COc1cc2ccnc([C@@]3(C)OC(=O)c4c3ccc(OC)c4OC)c2cc1OC
InChIKey: WEIMSZGIAOAYGZ-QFIPXVFZSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human CE1 using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.41, ALogP 3.7, HBA 7, HBD 0, PSA 76.11, QED 0.61
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCN(C)CC3)c2)cn1
InChIKey: AVCCKFHOOJRTCR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged SRC (1 to 536 residues) expressed in baculovirus expression system using FAM-labelled P4 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.69, ALogP 5.69, HBA 8, HBD 2, PSA 91.21, QED 0.27
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C[C@H](C)O)S(=O)(=O)c2ccc(C(F)(F)F)cc2)c(O)c1
InChIKey: OIQYVKQXXCMYQT-ZNCVFPSASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition by FRET based assay
Measurement: IC50 = 186.7 nM (pChEMBL 6.730000019073486)
Descriptors: MW 596.62, ALogP 3.19, HBA 7, HBD 4, PSA 136.4, QED 0.25
Compound (SMILES): c1nc(N2CCNCC2)c2sc3nc(N4CCOCC4)ccc3c2n1
InChIKey: SRMHUPGGBTUUTH-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 356.46, ALogP 1.49, HBA 8, HBD 1, PSA 66.41, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC1CCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: HGIKAEYXAZAQII-SPLDJXROSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of AF647-9-mer ETGE peptide from recombinant human biotinylated KEAP1 Kelch domain (322 to 609 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by AF647-9-mer ETGE peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1089.21
Compound (SMILES): Cc1c(O)c(=O)ccn1CCNC(=O)c1cc2cc(O)ccc2oc1=O
InChIKey: CPYFQXLXVJEJPA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate incubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 187.8 nM (pChEMBL 6.730000019073486)
Descriptors: MW 356.33, ALogP 1.1, HBA 7, HBD 3, PSA 121.77, QED 0.6
Compound (SMILES): N#CCNC(=O)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1
InChIKey: VGSIYWUGYCKFJE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 360.38, ALogP 2, HBA 6, HBD 2, PSA 112.18, QED 0.68
Compound (SMILES): Cc1ccncc1C(=O)N1CC(Oc2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)C1
InChIKey: XUARWCGXIPYBOD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 462.94, ALogP 4.24, HBA 5, HBD 0, PSA 75.63, QED 0.58
Compound (SMILES): O=c1[nH]c(SCCN2CCN(CCCOc3ccc(-c4ccccc4)cc3)CC2)nc2ccccc12
InChIKey: CXPJWDXJJXREGA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human C-terminal His-tagged PARP1 expressed in baculovirus infected Sf9 cells using chicken core histone as substrate incubated for 20 mins followed by [32P[-NAD+ addition and further incubated for 1 hr by liquid scintillation counter
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 500.67, ALogP 4.77, HBA 6, HBD 1, PSA 61.46, QED 0.19
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2C)cc1Cl
InChIKey: PYYBLNMSTQWTLN-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 2454.3 nM (pChEMBL 5.610000133514404)
Descriptors: MW 570.86, ALogP 8.26, HBA 6, HBD 1, PSA 90.38, QED 0.21
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(Cl)c2)cc1C#Cc1cnc2cccnn12
InChIKey: OVTAMJUJNVINGX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in insect cell microsomes in presence of NADPH by fluorescence assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 529.04, ALogP 3.45, HBA 7, HBD 2, PSA 86, QED 0.37
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(Cc2ccc(C(F)(F)F)cc2)c1C
InChIKey: PWRCYLHLZGCFQH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.33, ALogP 4.42, HBA 2, HBD 1, PSA 42.09, QED 0.85
Compound (SMILES): Clc1ccc(-c2csc(N/N=C/c3ccc4ccc5cccc6ccc3c4c56)n2)cc1
InChIKey: ULGOZXRFKQXRST-CCVNUDIWSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 437.96, ALogP 7.81, HBA 4, HBD 1, PSA 37.28, QED 0.17
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3CCCC[C@H]3C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cccc12
InChIKey: MSRYTDWONDDHQL-XEVVZDEMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain (1 to 148 residues) (unknown origin) by Dansyl fluorescence based assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 704.85, ALogP 2.49, HBA 7, HBD 7, PSA 213.81, QED 0.06
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CCCCC2)cc1
InChIKey: WSHIJNMRDJHRLW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 382.42, ALogP 3.37, HBA 5, HBD 3, PSA 96.89, QED 0.56
Compound (SMILES): Cc1c2c(ccc3c(NCc4ccc(C(=O)NC5CCCC5)cc4)ncnc32)nn1C
InChIKey: BIDRTJVDWVKIEN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 414.51, ALogP 4.11, HBA 6, HBD 2, PSA 84.73, QED 0.51
Compound (SMILES): O=C(/C=C/CN1CCCCC1)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
InChIKey: DNUQLUIXZOFJFJ-VMPITWQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human KB cells assessed as reduction in EGF-stimulated EGFR phosphorylation preincubated for 1 hr followed by EGF stimulation and measured after 6 mins by ELISA
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 588.08, ALogP 6.51, HBA 7, HBD 1, PSA 79.82, QED 0.24
Compound (SMILES): O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1)c1cn(C2CC2)cn1
InChIKey: NNWGKCGIHQBGOF-VDGAXYAQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.6, ALogP 0.51, HBA 7, HBD 3, PSA 125.43, QED 0.52
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccccc3)cc2)c[nH]1)c1ccccc1
InChIKey: UONXPPYPFQLQKS-IZZNHLLZSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in Hepatitis C virus subtype 1a replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 480.57, ALogP 5.5, HBA 4, HBD 2, PSA 87.32, QED 0.38
Compound (SMILES): Cc1ccc(/C=C2\C(O)Oc3ccccc3C2O)o1
InChIKey: JIPBMTKTUJESNS-WQLSENKSSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 258.27, ALogP 2.42, HBA 4, HBD 2, PSA 62.83, QED 0.82
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2Cl)cc(OC)c1OC
InChIKey: MHRAFUWHUFJCFB-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 439.94, ALogP 4.5, HBA 6, HBD 1, PSA 55.85, QED 0.61
Compound (SMILES): Nc1ccc(-c2cc(N[C@H]3CCCCNC3)c3ccncc3c2)cc1
InChIKey: AUOLGVUXOWUCQG-IBGZPJMESA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 332.45, ALogP 4.04, HBA 4, HBD 3, PSA 62.97, QED 0.63
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@H](NC(=O)C3CCCN3C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H](C)N)C(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N2)CSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: SFQZXAOPWWKVLL-BJEKBVEWSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 2422.86
Compound (SMILES): O=C(c1ccc2c(ccn2-c2ccc(F)cc2)c1)N1CC(N2CCN(C(=O)c3cscn3)CC2)C1
InChIKey: VELFCBGDPDMRNV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of wild type human MAGL using 4-methylumbelliferyl butyrate as substrate measured after 5 mins by fluorescence assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 489.58, ALogP 3.51, HBA 6, HBD 0, PSA 61.68, QED 0.44
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)CCN3CCN(c4ccccc4)CC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: RWFMYYXACNBSLA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor expressed in CHO cells
Measurement: Ki = 178.3 nM (pChEMBL 6.75)
Descriptors: MW 534.62, ALogP 3.28, HBA 9, HBD 2, PSA 113.79, QED 0.33
Compound (SMILES): Cc1cc(-c2cnc3c(NCCC(F)(F)F)nc(Cc4ccccc4)cn23)ccc1C(=O)NC1CC1
InChIKey: YDDPDNMLOPPAFX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 493.53, ALogP 5.55, HBA 5, HBD 2, PSA 71.32, QED 0.34
Compound (SMILES): Cc1c(O)c(=O)ccn1CCNC(=O)c1cc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2oc1=O
InChIKey: AEILEBXCHOBHHD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate incubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 118.5 nM (pChEMBL 6.929999828338623)
Descriptors: MW 514.46, ALogP 4, HBA 7, HBD 2, PSA 110.77, QED 0.36
Compound (SMILES): CCC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4c(CCO)cccc34)n2)c(OC)cc1F
InChIKey: OBEJJFJTFKBHKP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.49, ALogP 4.4, HBA 6, HBD 4, PSA 112.16, QED 0.32
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC(F)F)ccc(C(F)(F)F)n3n2)ncn1
InChIKey: SBIKCUDPZRLNAC-IVWMJMPLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 483.45, ALogP 3.82, HBA 8, HBD 1, PSA 80.47, QED 0.53
Compound (SMILES): CCOc1cc(Cl)c(C(=O)Nc2nc3ccc(CN4CCN(C)CC4)cc3s2)cc1N1CCOCC1
InChIKey: OFCNWKRWXKFYNW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 530.09, ALogP 4.18, HBA 8, HBD 1, PSA 70.17, QED 0.49
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: FFHGFIPSLLZCLF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged SRC (1 to 536 residues) expressed in baculovirus expression system using FAM-labelled P4 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.54, ALogP 6.96, HBA 6, HBD 2, PSA 84.73, QED 0.25
Compound (SMILES): Cc1ccc(OCc2nc(CN(CC(C)C)C(=O)c3ccc4c(c3)OCO4)cs2)cc1
InChIKey: UAPCMRKWPQQSKI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuchE (unknown origin)
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 438.55, ALogP 5.06, HBA 6, HBD 0, PSA 60.89, QED 0.49
Compound (SMILES): CCc1ccccc1NC(=O)c1cc2cccc(O)c2oc1=N
InChIKey: FBLLKFLWMBUJCR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity at AR in human 22Rv1 cells assessed as reduction in cell number by CCK8 assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 308.34, ALogP 3.43, HBA 4, HBD 3, PSA 86.32, QED 0.69
Compound (SMILES): Cc1ncn(CC2CC2)c1NC(=O)[C@H]1CCC[C@@H](N(C)C(=O)c2cccc(C(F)(F)F)c2)C1
InChIKey: XPEPWRISQNLKRL-FXAWDEMLSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as accumulation of inositol phosphate incubated for 1 hr followed by IP1-d2 addition by HTRF assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 462.52, ALogP 4.89, HBA 4, HBD 1, PSA 67.23, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccsc1)c1cc(O)ccc1O
InChIKey: JUDZVSSXYNJHBX-HNQUOIGGSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 246.29, ALogP 3.06, HBA 4, HBD 2, PSA 57.53, QED 0.5
Compound (SMILES): COc1ccc2c(C)c(CC(=O)Nc3ccc(CCN4CCc5cc(OC)c(OC)cc5C4)cc3)c(=O)oc2c1
InChIKey: BBXYUCIYJIJLCB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of Pgp-mediated DOX resistance in human SW620/AD300 cells assessed as potentiation of DOX-induced cytotoxicity by measuring DOX IC50 at 1 uM incubated for 48 hrs by SRB assay (Rvb = 33.39 +/- 7.08 uM)
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 542.63, ALogP 4.91, HBA 7, HBD 1, PSA 90.24, QED 0.3
Compound (SMILES): O=C(O)C1CCN(c2cccc(Cl)c2)C1
InChIKey: AZFUTXZLXVXJSZ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 225.68, ALogP 2.25, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): O=C(O)c1cc(-c2c[nH]cc2-c2ccccc2)n[nH]1
InChIKey: KSMFNJSNQNOXGR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.26, ALogP 2.77, HBA 2, HBD 3, PSA 81.77, QED 0.67
Compound (SMILES): COc1cc(OC)c(-c2nnc(-c3ccc(S(N)(=O)=O)cc3)o2)c(OC)c1
InChIKey: YMJIURKZLQJZQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-NPA as substrate measured for 3 mins by spectrophotometry
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 391.41, ALogP 2.08, HBA 8, HBD 1, PSA 126.77, QED 0.68
Compound (SMILES): CC(O)(C#Cc1ccc(N2CCCC2)c(Nc2ncnc3[nH]ccc23)c1)c1nccs1
InChIKey: LTXHYTNFLCOJIH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 106.7 nM (pChEMBL 6.96999979019165)
Descriptors: MW 430.54, ALogP 4.02, HBA 7, HBD 3, PSA 89.96, QED 0.42
Compound (SMILES): Cn1c(-c2nc(C3CCC3)cn2CCCc2ccc(OC3CCCNCC3)cc2)cc2sccc21
InChIKey: SMQNPQKAZVNRTN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 488.7, ALogP 6.52, HBA 6, HBD 1, PSA 44.01, QED 0.31
Compound (SMILES): NC(=O)c1ccc(-c2cc(C(=O)O)cc(-c3cn(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIKey: YDDUHJDHMYIMIY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 452.39, ALogP 4.42, HBA 5, HBD 2, PSA 111.1, QED 0.47
Compound (SMILES): Cc1csc(Nc2ncc(Sc3ccccn3)cc2Oc2ccccc2)n1
InChIKey: NRHBMBYWSZHJSQ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 392.51, ALogP 5.93, HBA 7, HBD 1, PSA 59.93, QED 0.44
Compound (SMILES): Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc(F)cc1
InChIKey: ZXXQYHUKPNBJPO-DTQAZKPQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by ELISA
Measurement: IC50 = 10210 nM (pChEMBL 4.989999771118164)
Descriptors: MW 367.42, ALogP 6.25, HBA 2, HBD 0, PSA 29.96, QED 0.32
Compound (SMILES): O=C(CC1c2ccccc2N=C(SCCCCCN2CCCC2)N1c1ccc(-c2ccc(F)cc2)cc1)NCc1ccc(F)cc1
InChIKey: YTQJUUBQSXZMTL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of human Cav3.3 expressed in tsA-201 cells by patch clamp electrophysiology
Measurement: IC50 = 19780 nM (pChEMBL 4.699999809265137)
Descriptors: MW 638.83, ALogP 8.89, HBA 5, HBD 1, PSA 47.94, QED 0.16
Compound (SMILES): C[C@@H]1COCCN1c1cc(-c2cccnc2F)c2ccnc(-c3ccn[nH]3)c2n1
InChIKey: IBZFTEIXMCWYFZ-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in histone H2AX phosphorylation measured after 30 mins by immunofluorescence cytometric assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 390.42, ALogP 3.45, HBA 6, HBD 1, PSA 79.82, QED 0.54
Compound (SMILES): Cn1ccc2c(Oc3ccc(NC(=O)c4cn(-c5ccc(Cl)cc5)c5ccccc5c4=O)cc3F)ccnc21
InChIKey: SOTRPQBAWKKWFH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 538.97, ALogP 6.71, HBA 6, HBD 1, PSA 78.15, QED 0.26
Compound (SMILES): C[C@@H]1CN(c2snc3cc(C#Cc4ccccc4)cnc23)C[C@H](C)O1
InChIKey: ZQAVAEHRXPYPJG-GASCZTMLSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.46, ALogP 3.7, HBA 5, HBD 0, PSA 38.25, QED 0.63
Compound (SMILES): CCn1c2c(c3ccc(OC)cc31)CCn1c-2nc2ccccc2c1=O
InChIKey: QYHQLFYDVPFGDH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 11630 nM (pChEMBL 4.929999828338623)
Descriptors: MW 345.4, ALogP 3.6, HBA 5, HBD 0, PSA 49.05, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2nc(-c3cnn(C)c3)ncc2C#N)CCN1C(=O)C1CC1
InChIKey: RIECHNBHNSMPHW-GFCCVEGCSA-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 p110delta/untagged full-length p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 351.41, ALogP 1.2, HBA 7, HBD 0, PSA 90.94, QED 0.83
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2nc3ccccc3s2)cc(OC)c1OC
InChIKey: OOCZMEOCJAKHAM-LDLYASANSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 481.62, ALogP 4.64, HBA 7, HBD 1, PSA 72.92, QED 0.53
Compound (SMILES): C=CC(C)(C)n1cc(C[C@@H]2NC(=O)[C@H](C/C=C/C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc3ccc(O)c([N+](=O)[O-])c3)NC(=O)[C@H](CC(C)C)N(C)C2=O)c2ccccc21
InChIKey: HCKHGXRBMDZKJV-PHEUGNLPSA-N
Target: ATP-dependent Clp protease ATP-binding subunit ClpC1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPC9
Assay: Binding affinity to recombinant Mycobacterium tuberculosis H37Rv N-terminal His6-tagged ClpC1 (1 to 145 residues) expressed in Escherichia coli BL21 cells by surface plasmon resonance analysis
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1012.26
Compound (SMILES): CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(C(=O)c2ccccc2Nc2ccncc2)CC1
InChIKey: FYADDZCEHJLRQN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of SMO D473H mutant receptor (unknown origin) assessed as inhibition of SAG-induced Hh signaling pathway by Gli luciferase reporter cell-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.5, ALogP 5.36, HBA 4, HBD 1, PSA 65.54, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2ccc(F)c(F)c2)c(CN2CCNCC2)c1
InChIKey: SUSVVLUITOXCRZ-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 10100 nM (pChEMBL 5)
Descriptors: MW 383.42, ALogP 1.81, HBA 5, HBD 2, PSA 84.66, QED 0.82
Compound (SMILES): CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(C(C)C)cc1O
InChIKey: MAXREDPBERRXBL-KGENOOAVSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 478.61, ALogP 5.45, HBA 6, HBD 2, PSA 70.39, QED 0.4
Compound (SMILES): O=C(O)C1CCN(c2ccc(Cl)cc2)C1
InChIKey: AOKQMHHJOMXSMH-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 225.68, ALogP 2.25, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCSc1nc(=O)cc(O)n1-c1ccccc1C(F)(F)F
InChIKey: QPOHTNJDOMQMLF-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 330.33, ALogP 3.46, HBA 5, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): COc1ccc(C2C([N+](=O)[O-])C(Cc3c[nH]cn3)NC23c2ccccc2-c2nc4ccccc4nc23)cc1
InChIKey: JUPLNCDYYPPYDS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 504.55, ALogP 4.23, HBA 7, HBD 2, PSA 118.86, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)/C=C/c3ccc(Oc4ccc(-c5ccccn5)cc4Br)nc3)cc1)CC2
InChIKey: TWENHOBJZSCMJB-RIYZIHGNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of Pgp-mediated DOX resistance in human SW620/AD300 cells assessed as potentiation of DOX-induced cytotoxicity by measuring DOX IC50 at 1 uM incubated for 48 hrs by SRB assay (Rvb = 33.39 +/- 7.08 uM)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 691.63, ALogP 7.97, HBA 7, HBD 1, PSA 85.81, QED 0.14
Compound (SMILES): COc1nn(-c2cncc(C3CC3)c2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: PTWMKORSXXOAIT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate preincubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 444.5, ALogP 3.64, HBA 9, HBD 1, PSA 112.64, QED 0.46
Compound (SMILES): O=C(c1ccc2nc(-c3ccccc3)oc2c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
InChIKey: YMWIFLSVWKRURH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of wild type human MAGL using 4-methylumbelliferyl butyrate as substrate measured after 5 mins by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 473.56, ALogP 3.23, HBA 7, HBD 0, PSA 82.78, QED 0.45
Compound (SMILES): CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(C#N)nc3c2)nn1)C(F)(F)F
InChIKey: DNJXHJLJRRURFI-JOCHJYFZSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGluR2 by FLIPR assay
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 455.42, ALogP 4.71, HBA 6, HBD 1, PSA 87.62, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nc(C)c3c2C)cc1
InChIKey: CSOBFSQKJUVRAA-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of Atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 726.79, ALogP 1.95, HBA 13, HBD 3, PSA 195.85, QED 0.11
Compound (SMILES): CC(C)CNC(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: VGQRCMFHHPRDLV-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 619.52, ALogP 4.23, HBA 7, HBD 4, PSA 137.49, QED 0.31
Compound (SMILES): Cn1cc(-c2cnc(N)c(Oc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)n2)cn1
InChIKey: GVBXGRYWKSAQLW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A (unknown origin) incubated for 30 mins by Kinase Glo luminescent assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 420.86, ALogP 4.16, HBA 7, HBD 2, PSA 107.95, QED 0.5
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(-c3ccccc3C(F)(F)F)nc2c1
InChIKey: KOVYLSJJKWZNAY-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 369.28, ALogP 5.08, HBA 4, HBD 0, PSA 52.33, QED 0.6
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)CCN3CCN(CCO)CC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: YJXRUDJEAHAFSB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor expressed in CHO cells
Measurement: Ki = 555.5 nM (pChEMBL 6.25)
Descriptors: MW 502.58, ALogP 1.07, HBA 10, HBD 3, PSA 134.02, QED 0.33
Compound (SMILES): CC1CN(C(=O)c2ccc(C3=CC(=O)C=CC3=O)cc2)CCN1C(=O)OC(C)(C)C
InChIKey: GPWNHEUTIXYCFV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of SET7 (unknown origin) using biotinylated histone polypeptide as substrate in presence of SAM by AlphaLISA assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 410.47, ALogP 2.86, HBA 5, HBD 0, PSA 83.99, QED 0.7
Compound (SMILES): CCCc1c(C)nc2c3ccccc3oc(=S)n12
InChIKey: OEWGFBGGWFYYNM-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of N-terminal ALKBH5 (unknown origin) expressed in Sf9 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 258.35, ALogP 4.07, HBA 4, HBD 0, PSA 30.44, QED 0.65
Compound (SMILES): CSc1nc2ccccc2n1-c1csc(NC/C(C)=N/N=C2\SCC(=O)N2c2ccccc2)n1
InChIKey: LARVQAAGTBVQRP-JDQADUQBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 10610 nM (pChEMBL 4.96999979019165)
Descriptors: MW 507.67, ALogP 5.13, HBA 10, HBD 1, PSA 87.77, QED 0.21
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCC[C@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1
InChIKey: DKYUUKRMMHLYCZ-SFHVURJKSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 535.54, ALogP 6.08, HBA 6, HBD 1, PSA 81.18, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(C#Cc2ccc(NC(=O)C(=O)O)cc2)cc1
InChIKey: ARXPOIQGGFKKRC-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 344.35, ALogP 0.76, HBA 4, HBD 3, PSA 126.56, QED 0.55
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1cc(C#N)ccc1C(=O)N2
InChIKey: MFLYIVGCLFRGIB-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 470.54, ALogP 3.19, HBA 9, HBD 2, PSA 109.65, QED 0.59
Compound (SMILES): COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)N1CCCC1)c1sc(=O)n(C)c1-2
InChIKey: KDYSOBUQJFIQAB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human N-terminal GST-tagged BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 482.01, ALogP 4.68, HBA 6, HBD 0, PSA 63.9, QED 0.54
Compound (SMILES): O=C(O)c1cc(-c2cn(Cc3ccc(F)cc3)cc2-c2ccc(OCCCCCc3ccccc3)cc2)n[nH]1
InChIKey: TTXOBJSNFVKIEN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 523.61, ALogP 7.22, HBA 4, HBD 2, PSA 80.14, QED 0.17
Compound (SMILES): C[C@@H](Oc1ccc2ncc(-c3cnn(C)c3)nc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: HIMPOQPIRXRKMS-LLVKDONJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 417.27, ALogP 5.62, HBA 5, HBD 0, PSA 52.83, QED 0.4
Compound (SMILES): Cl.Clc1ccc(OC[C@@H]2CC[C@H]3C[C@H]3N2)cn1
InChIKey: QMNSKELMXWURIF-WUKJGCQFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 238.72, ALogP 2.25, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1)C(C)C
InChIKey: RUONLYMIMIPMIG-CIQHLGDTSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of mu-calpain in porcine erythrocyte using Suc-Leu-Tyr-AMC as substrate by microtiter plate assay based Dixon plot analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 458.58, ALogP 4.13, HBA 6, HBD 2, PSA 117.06, QED 0.39
Compound (SMILES): Cc1noc(C)c1-c1cc2ncc3c(c2cc1OC[C@@H]1CCNC1)n(C(C)c1ccccn1)c(=O)n3C
InChIKey: ROVNFEUEQBSLBO-WHCXFUJUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 498.59, ALogP 4.15, HBA 9, HBD 1, PSA 100, QED 0.38
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CCCCc1nc2c(N)nc3cc(OC)ccc3c2n1CC(C)(C)O
InChIKey: OQZJBCNCOMTKHL-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue cells assessed as induction of NFkappaB activation by measuring increase in SEAP level by SEAP reporter gene-based UV-vis absorbance method
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 342.44, ALogP 3.29, HBA 6, HBD 2, PSA 86.19, QED 0.72
Compound (SMILES): O=C(O)[C@H]1C[C@@H]1CCC12CCC(c3cccc(Oc4ccccc4)c3)(CC1)O2
InChIKey: SNDBIMFUTZHJHS-QQIMVSQYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO cells assessed as intracellular phosphorylated ERK incubated for 16 to 18 hrs by AlphaScreen SureFire assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 378.47, ALogP 5.52, HBA 3, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccn3cc(-c4ccccc4F)nc3c2)cc1
InChIKey: QNVROFSSPBOANH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin)
Measurement: EC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 428.46, ALogP 5.3, HBA 4, HBD 1, PSA 63.83, QED 0.41
Compound (SMILES): CCNC1CCN(c2nc(N(C)CCC#N)c3sccc3n2)CC1
InChIKey: BORREWVUKNZFQF-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 344.49, ALogP 2.62, HBA 7, HBD 1, PSA 68.08, QED 0.87
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: FOOVVXUUNSSCLH-FPRWAFLVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human UT receptor expressed in HEK293 cells using Na [125I] incubated for 2 hrs by gamma counting method
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 1054.31
Compound (SMILES): O=C1CCC(=O)N1Cc1cc2nccc(-c3cc(Cl)cc4c3O[C@@H](c3ocnc3CN3CCC3)C4)c2s1
InChIKey: ZUAACQXOFSMOEP-JOCHJYFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 535.03, ALogP 5.14, HBA 8, HBD 0, PSA 88.77, QED 0.32