lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1
InChIKey: VNUXXZPZCAHSMA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.45, ALogP 4.37, HBA 5, HBD 1, PSA 53.94, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c3ccccc23)cc1
InChIKey: CDDGPRGSUZQGAR-NSYGIPOTSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 544.63, ALogP 4.2, HBA 7, HBD 3, PSA 142.47, QED 0.32
Compound (SMILES): COc1cnc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2c1
InChIKey: GUVFZEDBARKYKD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 432.4, ALogP 3.95, HBA 6, HBD 0, PSA 77.44, QED 0.62
Compound (SMILES): C[C@H]1C(=O)N(c2ccc(N=[N+]=[N-])cc2)C(=O)N1Cc1ccccc1
InChIKey: YRXQKGLBTVAKSC-LBPRGKRZSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at SMO in mouse NIH/3T3 cells harboring Gli-responsive firefly luciferase gene assessed as inhibition of SAG-induced response preincubated for 2 hrs followed by SAG addition and measured after 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 321.34, ALogP 3.99, HBA 3, HBD 0, PSA 89.38, QED 0.37
Compound (SMILES): COc1ccc(C[C@H](N[C@H](c2ccccc2)C(F)(F)F)C(=O)N[C@@H](C#N)Cc2ccccc2)cc1
InChIKey: LAXRPVSMHNUJNR-PZUNEJSGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 481.52, ALogP 4.75, HBA 4, HBD 2, PSA 74.15, QED 0.44
Compound (SMILES): CC(C)=CCc1ccc(/C=C/C(=O)O)cc1NC(=O)CCc1ccc(O)cc1
InChIKey: JZIHAEYWABPPTA-RIYZIHGNSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 379.46, ALogP 4.57, HBA 3, HBD 3, PSA 86.63, QED 0.46
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(OC)c(Cl)c3)c3cnn(C)c3n2)c(OC)c1
InChIKey: XPASQNRGPJXSGN-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 440.89, ALogP 4.53, HBA 9, HBD 2, PSA 95.35, QED 0.43
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc3oc(-c4ccccc4F)nc3c2)cc1
InChIKey: DLHDOJRHUKUDPV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly (Glu, Tyr) 4:1 as substrate preincubated with substrate followed by enzyme challenge for 1 hr by ELISA
Measurement: IC50 = 165.9 nM (pChEMBL 6.78000020980835)
Descriptors: MW 376.39, ALogP 4.82, HBA 4, HBD 1, PSA 64.36, QED 0.54
Compound (SMILES): Cc1ccc(C(C)C)c(Oc2ccccc2CNc2nc(N)n[nH]2)c1
InChIKey: DRWRDUXRTZWHJI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) using luminogenic substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 55500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 337.43, ALogP 4.22, HBA 5, HBD 3, PSA 88.85, QED 0.63
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1ccc(C(F)(F)F)nc1
InChIKey: CQWVDRLBVLKCNV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 482.47, ALogP 4.1, HBA 7, HBD 2, PSA 107.95, QED 0.44
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: XOYUFKLKPJJYGQ-JNYJHENUSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 2829.39
Compound (SMILES): c1ccc(CCNCc2c(-c3ccc4ccccc4c3)nc3sccn23)cc1
InChIKey: KWYAPWLSFJOVOW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 383.52, ALogP 5.55, HBA 4, HBD 1, PSA 29.33, QED 0.39
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O
InChIKey: OTFPLMDTXJQQJL-DADMAIDCSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2829.47
Compound (SMILES): C#CCN(C)Cc1ccc(C(C)=O)cc1
InChIKey: XUBSTAPWJFZBJZ-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 = 184000 nM (pChEMBL 3.7300000190734863)
Descriptors: MW 201.27, ALogP 1.95, HBA 2, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): Cc1ccc(-c2c(C)noc2C)cc1Nc1ccc(C#N)c(Cl)c1
InChIKey: DPGSLHGEYWINHX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Competitive displacement of [3H]R1881 from human AR-LBD expressed in LNCaP cells incubated for 24 hrs by scintillation counting method based radioligand competitive binding assay
Measurement: IC50 = 641.3 nM (pChEMBL 6.190000057220459)
Descriptors: MW 337.81, ALogP 5.54, HBA 4, HBD 1, PSA 61.85, QED 0.68
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)C2(CC2)OC3)cc1)NC1CC1
InChIKey: OHEACBBCQASIDC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR measured after 30 mins in presence of ATP by Lanthascreen TR-FRET assay
Measurement: IC50 < 31.62 nM (pChEMBL 7.5)
Descriptors: MW 407.47, ALogP 2.78, HBA 6, HBD 2, PSA 88.61, QED 0.81
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)OCCN3CCOCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QZLYORBDDDBZHV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 500.58, ALogP 2.07, HBA 9, HBD 1, PSA 125.98, QED 0.44
Compound (SMILES): C=CC(=O)NC12CCC(Nc3ncnc(N)c3-c3ccc(Oc4ccccc4)cc3)(C1)C2
InChIKey: HUTWTQPPEUTJLD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate incubated for 90 mins by microfluidic off-Chip Mobility Shift Assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 427.51, ALogP 4.3, HBA 6, HBD 3, PSA 102.16, QED 0.49
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cccc(F)c1C(=O)O)c(=O)n2C
InChIKey: NGLLZVXEXYETPR-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insect cells using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 = 10.21 nM (pChEMBL 7.989999771118164)
Descriptors: MW 468.49, ALogP 0.73, HBA 9, HBD 2, PSA 128.38, QED 0.53
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nc(-c3cccnc3)c(N3CCN(C)CC3)s2)c1
InChIKey: CLUNQXQZCLQBSZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in HEK293 cells assessed as reduction in Ca2+ influx incubated for 30 mins by Fluo4-AM dye based
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 439.54, ALogP 3.23, HBA 8, HBD 1, PSA 79.82, QED 0.63
Compound (SMILES): COC(=O)CNC(=O)c1sc2nc3ccc(OC)cc3cc2c1N
InChIKey: VIDHZARRYJWCFK-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of urea transporter B in Sprague-Dawley rat erythrocytes incubated for 6 mins by spectrophotometric analysis based erythrocyte lysis assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.38, ALogP 1.94, HBA 7, HBD 2, PSA 103.54, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc4cc(O)c(O)cc4s3)CC2)cc1
InChIKey: YQTNEDWZPDMISP-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal hexa-histidine tagged Zika virus NS2B/NS3 protease expressed in Escherichia coli BL21-Gold (DE3) using fluorogenic AMC-substituted peptide boc-GRR-7-amino-4-methylcoumarin measured every 30 secs for 10 mins by fluorometric assay
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 447.54, ALogP 3.06, HBA 7, HBD 3, PSA 119.83, QED 0.53
Compound (SMILES): CN(CCCc1ccccc1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: XZRKSCSXGJXYFX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.46, ALogP 4.76, HBA 4, HBD 0, PSA 41.91, QED 0.5
Compound (SMILES): COc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1
InChIKey: CHOCAUUGMQQWGB-MNJXXUMNSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 531.71, ALogP 4.11, HBA 9, HBD 4, PSA 128.01, QED 0.36
Compound (SMILES): COc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)N[C@H]2CCCC[C@@H]2c2ccccc2)ccc1CN
InChIKey: AYVQDWAWTUYBGU-RVUATISTSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 542.68, ALogP 3.92, HBA 7, HBD 2, PSA 115.37, QED 0.45
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cc1ccc(OC(F)(F)F)cc1
InChIKey: JTUYVLUBMNQGSQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 499.45, ALogP 4.12, HBA 8, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): CN(C)c1ccc(/C=N/c2ccc3oc(=O)ccc3c2)cc1
InChIKey: ZKQGSSZNZGKUHL-XDHOZWIPSA-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 292.34, ALogP 3.61, HBA 4, HBD 0, PSA 45.81, QED 0.55
Compound (SMILES): COP(=O)(Nc1nn(-c2ccc(-c3cc4nc(C)cc(N)n4n3)cc2)cc1C(=O)O)c1ccc(C)cc1C
InChIKey: DGOTYTQLPLGHOO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HCV genotype 1b Con1 NS5B RNA dependent RNA polymerase
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 531.51, ALogP 4.36, HBA 9, HBD 3, PSA 149.66, QED 0.26
Compound (SMILES): CC(O)(C#Cc1cc(Cl)cc(-c2c[nH]c3cnc(N)nc23)c1)c1nccs1
InChIKey: RHVYUHUSPJGOII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.88, ALogP 3.58, HBA 6, HBD 3, PSA 100.71, QED 0.45
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: NGPAAXLRFGMHGM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 649.57, ALogP 6.3, HBA 8, HBD 1, PSA 93.23, QED 0.19
Compound (SMILES): C=CCSC[C@H](N)C(=O)OC
InChIKey: KNFQUVNZKOEHGU-LURJTMIESA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR2 in mouse RAW264.7 cells assessed as PAM3CSK4-induced NO production measured after 24 hrs by Griess assay
Measurement: IC50 = 54370 nM (pChEMBL 4.260000228881836)
Descriptors: MW 175.25, ALogP 0.41, HBA 4, HBD 1, PSA 52.32, QED 0.37
Compound (SMILES): N#Cc1cnc2ccc(NC(=O)C3CSSC3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: XSGCQHSBQMZVQA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of probe binding to EGFR L858R mutant (unknown origin) using rabbit reticulate lysate system after 1 hr by luminescence assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 551.07, ALogP 7.17, HBA 7, HBD 2, PSA 87.04, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCc1ccccc1)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: AXPXEJKARQBVFX-DLQNYDNKSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1803.11
Compound (SMILES): CS(=O)(=O)CC(=O)NCCSc1nonc1/C(=N/O)Nc1ccc(F)c(C(F)F)c1
InChIKey: IWUVJIMVARETGT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal GST-tagged IDO1 expressed in Escherichia coli Rosetta(DE3) pLysS using L-tryptophan as substrate measured after 1 hr by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 467.45, ALogP 1.65, HBA 9, HBD 3, PSA 146.78, QED 0.13
Compound (SMILES): CCc1ccc2nc(N3CCC(N[C@@H]4CCOC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: XCHRRQAQQMSBHL-LJQANCHMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-50488-induced beta-arrestin migration after 4 hrs by FRET assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 407.52, ALogP 3.5, HBA 7, HBD 1, PSA 76.31, QED 0.69
Compound (SMILES): CCCc1oc2ccc(NS(=O)(=O)c3cccs3)cc2c1C(=O)OCC
InChIKey: BVWLTIOOEFITMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to GST-tagged PLK1 PBD (327 to 603 residues) (unknown origin) by NT-647 dye-based microscale thermophoresis analysis
Measurement: Kd = 63800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 393.49, ALogP 4.42, HBA 6, HBD 1, PSA 85.61, QED 0.6
Compound (SMILES): C=CCCn1cc(-c2ccc(Cl)c(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
InChIKey: NRTSFXVZIHRSAM-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant His-tagged TAF1 bromodomain 1 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 411.89, ALogP 3.7, HBA 4, HBD 1, PSA 67.33, QED 0.65
Compound (SMILES): CN1CCc2sc(C(=O)NCC(O)CN3CCc4ccccc4C3)nc2C1
InChIKey: YMSYMRQDGHGCKP-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 386.52, ALogP 1.28, HBA 6, HBD 2, PSA 68.7, QED 0.81
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1
InChIKey: XZTVMQMWAPLTFI-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-antibody-induced phosphorylation of AKT at Ser473 residue preincubated for 20 mins followed by anti-IgM antibody stimulation and measured after 30 mins by alphascreen assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 382.47, ALogP 1.98, HBA 8, HBD 1, PSA 93.76, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(CN3CCNCC3)sc2-c2ccc(C(C)(C)C)cc2)cc1
InChIKey: XFVLKYHLWRDQEZ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human GST-tagged p300 HAT domain (1195 to 1673 residues) expressed in Escherichia coli BL21 codon plus cells using Histone H3 peptide (1 to 21) and [3H]acetyl-CoA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.7, ALogP 7.08, HBA 3, HBD 1, PSA 15.27, QED 0.46
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(-c3c(C)noc3C)cc2)c(-c2cn(C)c(=O)c3cncn23)c1
InChIKey: YBFGBFQNRHLNNZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain1 (unknown origin) using peptide H4 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by alphascreen assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 519.58, ALogP 4.53, HBA 9, HBD 1, PSA 120.73, QED 0.34
Compound (SMILES): O=C(O)c1cccc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1
InChIKey: IPNBRNFXXRXNPV-YIXHJXPBSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452.44, ALogP 3.99, HBA 6, HBD 2, PSA 143.68, QED 0.23
Compound (SMILES): CC[C@@H](O)CNc1cc2c3c(cccc3c1)NC2=O
InChIKey: WHZQETUJAWDHKP-LLVKDONJSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using N-(His)6-LC3B(L123C) as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins MS-based analysis
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 256.3, ALogP 2.59, HBA 3, HBD 3, PSA 61.36, QED 0.79
Compound (SMILES): C#CCCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: CDOWXCIOSQAVAN-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His-tagged p97 (unknown origin) in presence of ATP and PNP by UV-transparent microplate assay
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 463.59, ALogP 4.97, HBA 5, HBD 2, PSA 71.84, QED 0.3
Compound (SMILES): N#CN1CCC[C@](F)(C(=O)Nc2ccc(-c3nccc4cn[nH]c34)cn2)C1
InChIKey: YJNCJFZMAZBBFH-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 365.37, ALogP 2.24, HBA 6, HBD 2, PSA 110.59, QED 0.69
Compound (SMILES): N#Cc1ccc2ncc(-c3ncc4c(n3)n(C3CCOCC3)c(=O)n4C[C@H](O)CO)n2c1
InChIKey: FCKNVXBXHSCRPN-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in Sf1 cells using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 435.44, ALogP 0.48, HBA 11, HBD 2, PSA 143.49, QED 0.46
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccccc5Cl)CC4)cc3)[nH]c2c1=O
InChIKey: FURWACNBACDVKI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 0.403 nM (pChEMBL 9.390000343322754)
Descriptors: MW 529.02, ALogP 2.65, HBA 7, HBD 2, PSA 124.16, QED 0.4
Compound (SMILES): COc1cccc(-c2cccc(Oc3cc(=O)n(O)c(=O)n3C)c2)c1
InChIKey: AFVAUXLUQAJYIZ-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 full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 340.34, ALogP 2.25, HBA 7, HBD 1, PSA 82.69, QED 0.74
Compound (SMILES): Cn1cc(-c2ccc3c(n2)CC[C@]32NC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C(F)(F)F)C2=O)cn1
InChIKey: RXAMFYYYXCNJIC-OFVILXPXSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using histone H3 (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate and [3H]acetyl-CoA addition and measured after 60 mins by scintillation counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 558.49, ALogP 2.67, HBA 7, HBD 1, PSA 109.66, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(I)nn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BZFGDXJGWSIYQP-BHBWVORQSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase assessed as reduction in conversion of adenosine to AMP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.14, ALogP -1.38, HBA 9, HBD 4, PSA 139.54, QED 0.46
Compound (SMILES): COc1cc2nn(C3CCN(CCOCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: XXKSDGIIEAJWCB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-tagged human IRAK4 (2 to end residues) expressed in baculovirus infected Sf9 cells using Ser/Thr 7 peptide as substrate in presence of ATP after 1 hr by Z'-LYTE assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 763.73, ALogP 3.84, HBA 12, HBD 2, PSA 174.29, QED 0.16
Compound (SMILES): CCCc1cc(C)c2c(c1O)C(=O)O[C@H](C)C2
InChIKey: SEHYVGNPTXZXHD-SECBINFHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 234.29, ALogP 2.75, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccccc1
InChIKey: KYPRTXHJJCGCSW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 cells assessed as stimulation of IRF3 pathway measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 533.59, ALogP 3.24, HBA 9, HBD 3, PSA 155.39, QED 0.25
Compound (SMILES): COc1nc2ccc(C(O)(c3cc(C)nc(C)c3)c3cnnn3C)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIKey: SIJMRMFMPRUIDC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of thermofluor from human recombinant N-terminal TEV cleavage site-fused-His-tagged RORgammat LBD expressed in Escherichia coli assessed as equilibrium binding constants by fluorescence-based thermal shift assay
Measurement: Kd = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 575.04, ALogP 5.1, HBA 8, HBD 1, PSA 89.19, QED 0.34
Compound (SMILES): COc1ccc(/N=N\c2cccc(C(=O)Nc3cnc4[nH]nc(OC)c4c3)c2)cc1
InChIKey: ITCOZRYRTPXZEE-IZHYLOQSSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal GST/His6-tagged BRAF V600E mutant (Q417 to H766 residues) expressed in Sf9 insect cells using MEK1 as substrate measured after 1 hr using light irradiated compound at 365 nm for 45 mins by Western blot analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 402.41, ALogP 4.64, HBA 7, HBD 2, PSA 113.85, QED 0.46
Compound (SMILES): Oc1c(C(c2cccs2)N2CCOCC2)ccc2cccnc12
InChIKey: CLIPMRZXGYNMOU-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.42, ALogP 3.42, HBA 5, HBD 1, PSA 45.59, QED 0.8
Compound (SMILES): CC1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)C23CC4CC(CC(C4)C2)C3)C1=O
InChIKey: WILGOSZVDSSRHF-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 445.54, ALogP 1.89, HBA 5, HBD 2, PSA 126.64, QED 0.67
Compound (SMILES): O=C(NCc1ccccn1)c1noc(CCNCCc2nc3ccccc3[nH]2)n1
InChIKey: IGXZPLCHVJWNKZ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 391.44, ALogP 1.65, HBA 7, HBD 3, PSA 121.62, QED 0.37
Compound (SMILES): Cn1cc(-c2ccc(C(F)F)cc2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: IRYIUGRBRQKYQO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 404.44, ALogP 4, HBA 4, HBD 1, PSA 68.17, QED 0.7
Compound (SMILES): Cl.NC/C=C(\F)Cn1cc(COc2ccccc2)nn1
InChIKey: LMWHSMJHTIAJFX-AVHZNCSWSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human C-terminal His-tagged LOLX2 (1-774 residues) expressed in mouse myeloma cells using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 262.29, ALogP 1.67, HBA 5, HBD 1, PSA 65.96, QED 0.86
Compound (SMILES): C#Cc1ccc2[nH]c(CN)cc(=O)c2c1
InChIKey: LILVBJMDXLZPBC-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 198.22, ALogP 0.97, HBA 2, HBD 2, PSA 58.88, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/C(=O)N1C(=O)C=C(OC)[C@@H]1CC(C)C)Cc1ccccc1)N(C)C
InChIKey: QSXBDQVGNKRTPC-AYTGSOHGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored for 90 to 120 mins by spectrophotometry
Measurement: IC50 = 0.094 nM (pChEMBL 10.029999732971191)
Descriptors: MW 710.96, ALogP 5.05, HBA 8, HBD 2, PSA 134.35, QED 0.14
Compound (SMILES): CN1CCC(n2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1
InChIKey: QTSIMYQKZKPDHI-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 400.87, ALogP 3.29, HBA 7, HBD 2, PSA 102.21, QED 0.7
Compound (SMILES): [O-][S@+](Cc1cncs1)[C@H](c1ccccc1)c1ccc(F)cc1
InChIKey: AXENRPOALXGSFW-VGOFRKELSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 331.44, ALogP 4.32, HBA 3, HBD 0, PSA 35.95, QED 0.65
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnc(-c3cccnc3)n2)cc1
InChIKey: YKMGEWRFGBIAAP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 407.52, ALogP 4.29, HBA 7, HBD 0, PSA 82.79, QED 0.39
Compound (SMILES): Cc1ccc(NCc2ccnn2-c2nnc(N3CCC(C(=O)NC4CCCCC4C)CC3)s2)nc1
InChIKey: FUGSGMMXUVQDOY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 494.67, ALogP 3.95, HBA 9, HBD 2, PSA 100.86, QED 0.51
Compound (SMILES): O=C(c1ccc(-c2ccccc2NS(=O)(=O)c2ccc(Cl)nc2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: ZDKXTKFNOBVVDR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 524.93, ALogP 5.62, HBA 6, HBD 2, PSA 96.36, QED 0.19
Compound (SMILES): O=C(Nc1cc2cc[nH]c2cn1)c1ccc(F)c(F)c1
InChIKey: UFSSPWKRRYZAMJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: MAO-A Assay: Recombinant human MAO-A enzyme, expressed in baculovirus-infected insect cells, was purchased from Sigma-Aldrich (M7316). The assay was carried out in 96-well plates in a final volume of 200 μL at room temperature. According to the experiment protocol, a solution of test compound (2.0 μL) in DMSO (100%) was added to 90.0 μL of protein solution (0.3 μg prot/well, containing 6.6 μL protein and 9.993 μL phosphate buffer) and incubated for 30 min prior to the addition of 90 μL of freshly prepared Amplex Red reagent. The Amplex Red reagent was prepared as described for rat MAO-A. The enzymatic reaction was started by the addition of 20.0 μL/well of an aqueous solution of the substrate p-tyramine (150 μM final concentration). The p-tyramine solution was prepared from p-tyramine hydrochloride (45 μL) in water (100 mM) and phosphate buffer (2955 μL). Fluorescence measurements were performed for 45 min and the concentration-response curve of clorgyline (1.0 μL) serves as a positive control. DMSO (2.0 μL) was used as a negative control.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.24, ALogP 3.09, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CC(F)c2ccccc2F)CC1
InChIKey: HVODMMOXSRCMCA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in HEK293T cells assessed as inhibition of cAMP production at pH 7.4 measured after 15 mins by Glo-Sensor assay
Measurement: IC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 372.46, ALogP 4.74, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): N#Cc1cccc(-c2cc(NC(=O)C3(F)CCCN(C#N)C3)no2)c1
InChIKey: MDZZKPWYYWJXHT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 339.33, ALogP 2.44, HBA 6, HBD 1, PSA 105.95, QED 0.86
Compound (SMILES): CCCCCCCCCCCC(=O)N(Cc1ccc(-c2ccccc2)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: SUQZPOWLVWHFDX-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using Dabcyl-ERNIef:LSFP-EDANS as substrate incubated for 40 mins by FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 538.82, ALogP 9.27, HBA 2, HBD 0, PSA 23.55, QED 0.17
Compound (SMILES): O=C(O)CSc1nc(Cl)cc(Nc2ccccc2)n1
InChIKey: UWBQKROZTMIDCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human Gal4-fused PPARalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.75, ALogP 3.05, HBA 5, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)c2cccc(c2)-c2cccc3c(c[nH]c23)C[C@@H]1C(N)=O
InChIKey: IGRZOKIVRZOBLQ-XHPANXIASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by ELISA
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 794.87, ALogP -0.13, HBA 8, HBD 10, PSA 294.79, QED 0.06
Compound (SMILES): Nc1nc(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1F
InChIKey: LEQVBAOHPDUTSS-JXOAFFINSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 419.2, ALogP -2.08, HBA 10, HBD 6, PSA 214.66, QED 0.27
Compound (SMILES): CC1(C)O[C@H]2O[C@H](CNCCCCCCCn3c(-c4ccccc4)nc(-c4ccccc4)c3-c3ccccc3)[C@H](O)[C@H]2O1
InChIKey: LZPDVPLKEYBQSW-WNGLXCJBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in Swiss mouse brain using acetylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.76, ALogP 6.66, HBA 7, HBD 2, PSA 77.77, QED 0.17
Compound (SMILES): c1ccc(Nc2ncc3c(n2)-c2cccnc2SC3)cc1
InChIKey: LOZAIWVTPZWCJY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human KDR incubated for 1 hr using Tyr1 substrate by fluorimetry based Z'-LYTE-Tyr1 Peptide assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 292.37, ALogP 3.89, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): COCC(=O)N(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIKey: CDRLHWIKGPKRAF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 521.65, ALogP 2.75, HBA 9, HBD 1, PSA 99.71, QED 0.4
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: ZTQPOEWJMURDLT-BJXJRDCOSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1576.74
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc([C@H](C)O)cc1
InChIKey: SPEKXEILCYOTSL-DYJPOHNRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 NL4-3 protease I84V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing natural MA/CA cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.111 nM (pChEMBL 9.960000038146973)
Descriptors: MW 590.74, ALogP 3.24, HBA 8, HBD 3, PSA 134.63, QED 0.32
Compound (SMILES): CC(C)C(=O)Nc1nnc(N2CCC(Oc3nnc(NC(=O)C4CCC4)s3)CC2)s1
InChIKey: ZBKDABFJZICFSI-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 451.58, ALogP 2.77, HBA 10, HBD 2, PSA 122.23, QED 0.66
Compound (SMILES): Cc1cnc(NC(=O)CCCOc2ccc(Cl)c(Cl)c2)s1
InChIKey: RZLJHNJFBOTALK-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 345.25, ALogP 4.56, HBA 4, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): Cc1csc2c1c(=O)n(CCc1ccccc1)c(=O)n2Cc1nccn1C
InChIKey: ZOSREWVXQILDML-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 380.47, ALogP 2.56, HBA 7, HBD 0, PSA 61.82, QED 0.53
Compound (SMILES): [O-][S+](Cc1cscn1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: KPNXJZLZXZWKIO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 349.43, ALogP 4.46, HBA 3, HBD 0, PSA 35.95, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)c2nc3c(s2)CN(C)CC3)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: USJGYEQJWLDDDM-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a preincubated for 30 mins followed by substrate addition and measured for 20 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.94, ALogP 3.69, HBA 7, HBD 2, PSA 96.45, QED 0.61
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CCc2cccc(F)c2)CC1
InChIKey: PYVNCAJCCCVJKH-PMERELPUSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP1 (unknown origin) assessed as disruption in YAP1/OCT4 interaction by ELISA
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 560.67, ALogP 4.87, HBA 5, HBD 1, PSA 84.94, QED 0.32
Compound (SMILES): COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)N(C)C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIKey: BYNYFRXLXFOUOZ-HFRIYAALSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of activated coagulation factor 11 (unknown origin) assessed as inhibitory constant
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 617.5, ALogP 5.99, HBA 8, HBD 2, PSA 130.92, QED 0.19
Compound (SMILES): C[C@]12CCCCC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](F)C[C@@H]12
InChIKey: VHZXNQKVFDBFIK-NBBHSKLNSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 in human MCF7 cells assessed as reduction in DMBA-induced CYP1B1-mediated EROD activity by EROD assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 290.42, ALogP 4.86, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3cc(F)ccc32)cc1
InChIKey: UFXINXXYXFLECC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo luciferase assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 428.25, ALogP 6.01, HBA 3, HBD 1, PSA 59.3, QED 0.41
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)cc2)cc1
InChIKey: JXUNVJWFIFYSLS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 514.51, ALogP 5.44, HBA 6, HBD 2, PSA 107.26, QED 0.26
Compound (SMILES): CCc1cccc(N2CCNCC2)c1Cl
InChIKey: CKRMQSOTIYEXQI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2L receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 224.74, ALogP 2.31, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(N)=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl
InChIKey: QQJZLJLCMKUXFS-LEXAFCJOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP map linker-BIR2-BIR3 domain (124 to 356 residues) expressed in Escherichia coli BL21 using SMAC-1F incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 534.66, ALogP 1.55, HBA 5, HBD 5, PSA 159.65, QED 0.33
Compound (SMILES): COc1cc(N(CC2CC2)c2ccc(F)c3ccccc23)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIKey: WTRVUWXJDQYQJK-OALUTQOASA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human N-terminal His6-tagged LTC4S expressed in Pichia pastoris X33 using LTA4 methyl ester and glutathione as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 0.758 nM (pChEMBL 9.119999885559082)
Descriptors: MW 434.47, ALogP 4.83, HBA 5, HBD 1, PSA 79.73, QED 0.51
Compound (SMILES): CC(=O)NCCN(Cc1ccccn1)C(=O)c1nn(C)c2c1COc1ccc(Br)cc1-2
InChIKey: GFRDPGNGZLQWAR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD (193 to 472 residues) using biotinylated SRC-1 peptide as substrate incubated for 1 hrs by HTRF assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 484.35, ALogP 2.92, HBA 6, HBD 1, PSA 89.35, QED 0.58