lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)O.CC(C)CCS(=O)(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: SOYXADGQUAKOKU-NTISSMGPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using chromogenic substrate Pefachrome tPa measured every second for 20 mins by spectrophotometry
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 380.51, ALogP 1.43, HBA 4, HBD 3, PSA 116.35, QED 0.47
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CCCc2ncc(CC(C)(C)C)[nH]2)cc1
InChIKey: OFCPMDCIDZQSEX-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in CHOK1 cells measured after 1 hrs by IP-One HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.53, ALogP 5.63, HBA 3, HBD 1, PSA 54.98, QED 0.53
Compound (SMILES): CN1CCN(c2cccc(Nc3nnc(-c4cc(C(N)=O)cs4)o3)c2)CC1
InChIKey: LXJCBSCNUHLWQS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 349.6 nM (pChEMBL 6.460000038146973)
Descriptors: MW 384.47, ALogP 2.39, HBA 8, HBD 2, PSA 100.52, QED 0.7
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: JPMBMSPLKLDOCP-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat androgen receptor fused with DNA-binding domain of GAL4 expressed in AR-UAS-bla GripTite 293 cells assessed as inhibition of R1881-induced receptor activation preincubated for 30 mins followed by R1881 addition measured after 16 to 24 hrs by betalactamase reporter gene assay
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 480.39, ALogP 3.76, HBA 5, HBD 2, PSA 107.26, QED 0.63
Compound (SMILES): CSc1ccccc1[C@@H]1CCCN1C(=O)C(=O)NCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1
InChIKey: QNURHBKOBGDDTR-CIAFKFPVSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Displacement of fluorescein labelled cyclosporine A derivative from human recombinant CypD (30 to 207 residues) expressed in Escherichia coli cells incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.59, ALogP 3, HBA 6, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): O=C(O)c1cccc(Nc2ccc(O)c3ccccc23)c1
InChIKey: QEVKXULODRDDDU-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Uncompetitive inhibition of N-terminal His6-tagged human CDC25B (377 to 550 residues) expressed in Escherichia coli BL21(DE3) cells using OMFP as substrate by double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 279.3, ALogP 3.99, HBA 3, HBD 3, PSA 69.56, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: MDJAIWTXSMIKIR-OOGSTSQOSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 3820.27
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCC(F)F)c3cc(CNCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)ccc23)c1
InChIKey: SWPLXUBWQOPANY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 790.89, ALogP 4.25, HBA 11, HBD 4, PSA 166.25, QED 0.05
Compound (SMILES): N#C/C(=C\C=C\c1ccc2c(c1)OCO2)C(=O)OCc1ccccc1
InChIKey: CLKKKMAMQMSUHK-AQHRCUNFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate preincubated with substrate for 10 mins followed by enzyme addition by spectrophotometric analysis
Measurement: IC50 = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 333.34, ALogP 3.62, HBA 5, HBD 0, PSA 68.55, QED 0.36
Compound (SMILES): COC(=O)c1cn(Cc2ccc(-c3ccccc3)cc2)c2c(OC)c(N3CC[C@@H](CN)C3)c(F)cc2c1=O
InChIKey: VYYGBTLUPKHOIG-FQEVSTJZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 using supercoiled pBR322 plasmid DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 71400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 515.59, ALogP 4.44, HBA 7, HBD 1, PSA 86.79, QED 0.37
Compound (SMILES): CCCCCn1c(=O)sc2cc(C(=O)C3C(C)(C)C3(C)C)ccc21
InChIKey: ZZTIUAYUTMQREZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by beta-counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.51, ALogP 5.12, HBA 4, HBD 0, PSA 39.07, QED 0.54
Compound (SMILES): Nc1nc(NC(=O)Nc2ccccc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: MDFYLPAPFMHRAH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 442.3 nM (pChEMBL 6.349999904632568)
Descriptors: MW 373.4, ALogP 1.14, HBA 7, HBD 4, PSA 158.02, QED 0.54
Compound (SMILES): C#CCSc1nc(Sc2ccc(N)s2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: YMXSOCXLJKNMSH-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 195.66 nM (pChEMBL 6.710000038146973)
Descriptors: MW 470.6, ALogP 4.56, HBA 10, HBD 1, PSA 103.28, QED 0.22
Compound (SMILES): COc1cc(-c2nc3c([nH]2)CCCC3)cc(OC)c1O
InChIKey: FWLXXMYXVXNWNA-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection based fluorescence coupled assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 274.32, ALogP 2.68, HBA 4, HBD 2, PSA 67.37, QED 0.9
Compound (SMILES): Cn1cc(C2CCCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: IRNOXMFFUKJLOB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at -60 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 374.51, ALogP 3.84, HBA 4, HBD 1, PSA 68.17, QED 0.83
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(CN2CCCC[C@H]2c2ccccc2)cc1F
InChIKey: DZNJGUKSALCSFN-SFHVURJKSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation counting method
Measurement: Ki > 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 450.54, ALogP 4.34, HBA 6, HBD 1, PSA 75.19, QED 0.6
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: ZMAIOGWYXLOCJS-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 = 1 nM (pChEMBL 9)
Descriptors: MW 521.51, ALogP 6.02, HBA 5, HBD 2, PSA 83.47, QED 0.18
Compound (SMILES): Cc1cc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc(C(F)(F)F)c1
InChIKey: NFHYRDLQVJCKIG-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 401.39, ALogP 5.19, HBA 4, HBD 1, PSA 68.02, QED 0.66
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: LPDIPVJSTITFKB-XWSCUZGBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 2675.08
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4sc(N)nc4-c4ccc(F)cc4)n3)cc2)CC1
InChIKey: IUBBVBGLQMKSFO-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by ATP addition and measured after 30 mins by microfluidic mobility shift assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 461.57, ALogP 4.48, HBA 8, HBD 2, PSA 83.2, QED 0.45
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4cc(C(=O)O)ccc4n3CC3CCO3)ccc21
InChIKey: QIEOWOHGBXQKMF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4R assessed as inhibition of agonist-induced cAMP production by fluorescent cAMP tracer cAMP-d2 based FRET assay
Measurement: IC50 = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 425.49, ALogP 5.32, HBA 5, HBD 1, PSA 69.28, QED 0.41
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccccc5F)c4)sc3C(=O)O)cc2)CC1
InChIKey: HTBRVEFPCOVMEI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 21888 nM (pChEMBL 4.659999847412109)
Descriptors: MW 531.61, ALogP 5.4, HBA 7, HBD 3, PSA 97.8, QED 0.29
Compound (SMILES): NC(=S)c1cccc(-c2cccc3[nH]c(CO)cc23)c1
InChIKey: BMCWFLNYHXOGEI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.37, ALogP 2.96, HBA 2, HBD 3, PSA 62.04, QED 0.65
Compound (SMILES): CC1CCCc2c1nc(N)nc2C1CCCCC1
InChIKey: OFMZDKMAXIFZBN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at recombinant human Gs-coupled H2 receptor expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 to 15 followed by forskolin-stimulation by Glo-sensor assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 245.37, ALogP 3.55, HBA 3, HBD 1, PSA 51.8, QED 0.82
Compound (SMILES): Cc1cc(C(=O)Nc2ccccn2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: PCEFAMIPGHZVFD-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 381.51, ALogP 3.94, HBA 6, HBD 1, PSA 63.05, QED 0.73
Compound (SMILES): Cn1nccc1Nc1nccc(-c2ccc3c(c2)C(=O)N(Cc2ccccn2)C3)n1
InChIKey: VTNWILMIIPGHLR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using lipid as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.44, ALogP 3.17, HBA 7, HBD 1, PSA 88.83, QED 0.56
Compound (SMILES): CCCN1CCC(c2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)C3)CC1
InChIKey: HPEHGGUDPLECHX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human recombinant dopamine D3 receptor expressed in CHO-K1 cells incubated for 120 mins by liquid scintillation counting analysis
Measurement: Ki = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 384.55, ALogP 3.98, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)Cc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)cc1C(F)(F)F
InChIKey: WOQFGQZVKRGAAJ-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 481.48, ALogP 4.7, HBA 6, HBD 2, PSA 95.06, QED 0.43
Compound (SMILES): CCCCCCCc1ccc(S(=O)(=O)C2C3CCC(N3)C2NCc2ccc3ccccc3c2)cc1
InChIKey: WUGDCUKQHNEWGR-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using fluorescently labeled peptide substrate by fluorescence method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 490.71, ALogP 5.79, HBA 4, HBD 2, PSA 58.2, QED 0.33
Compound (SMILES): CNC(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)OC2
InChIKey: MFJQMMMVDIDMNE-AWEZNQCLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 399.38, ALogP 2.43, HBA 5, HBD 2, PSA 96.97, QED 0.83
Compound (SMILES): Cc1c(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(=O)n(C[C@H](N)c2ccccc2OCCCC(=O)O)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: YVKCGSJAEXXIHI-PMERELPUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 742.73, ALogP 4.7, HBA 11, HBD 2, PSA 166.17, QED 0.08
Compound (SMILES): Cn1c(C(O)(c2ccccc2)c2ccccc2)nc2cc(F)c(S(N)(=O)=O)cc21
InChIKey: ZINMJQDHWFIZDR-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 411.46, ALogP 2.64, HBA 5, HBD 2, PSA 98.21, QED 0.54
Compound (SMILES): Nc1ccc(F)cc1C(=O)O
InChIKey: FPQMGQZTBWIHDN-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 kelch domain (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 600000 nM (pChEMBL 3.2200000286102295)
Descriptors: MW 155.13, ALogP 1.11, HBA 2, HBD 2, PSA 63.32, QED 0.6
Compound (SMILES): CC(C)Cc1nnc(SCc2ccc(C(=O)Nc3ccc(-c4ccccc4)cc3)cc2)n1Cc1ccccc1
InChIKey: FBGPMCVROVAGAK-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of N-terminal His6-tagged PDEdelta (unknown origin) expressed in Escherichia coli BL21(DE3)-condon plus-RIL cells after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 532.71, ALogP 7.74, HBA 5, HBD 1, PSA 59.81, QED 0.19
Compound (SMILES): COc1cc(C(O)(CCn2ccnc2)C(c2cc3cc(Br)ccc3nc2OC)c2ccnc(OC)c2OC)cc(OC)n1
InChIKey: IKSKNYJMDKYTOW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 650.53, ALogP 5.14, HBA 11, HBD 1, PSA 122.87, QED 0.19
Compound (SMILES): COc1ccc(-c2c(Nc3nc(OC)ns3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: BUDMQJLQTBWYDS-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 522.59, ALogP 5.64, HBA 9, HBD 2, PSA 106.43, QED 0.28
Compound (SMILES): Nc1n[nH]c2ccc(NC(=O)c3ccccc3)cc12
InChIKey: NHMFXERCWBPTCW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 252.28, ALogP 2.4, HBA 3, HBD 3, PSA 83.8, QED 0.65
Compound (SMILES): COc1ccc(OC(C)CN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1
InChIKey: YVEBIHRSAGYHFR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 393.49, ALogP 3.4, HBA 4, HBD 1, PSA 57.8, QED 0.7
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCN(CCOc2ccncc2)CC1
InChIKey: NBXGUYASUMJQNP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 350.42, ALogP 2.4, HBA 4, HBD 1, PSA 61.46, QED 0.77
Compound (SMILES): CNCC(O)CN1CCc2c(cccc2C(=O)NCc2ccccc2)C1
InChIKey: OQLWCCXGXBINAG-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 353.47, ALogP 1.56, HBA 4, HBD 3, PSA 64.6, QED 0.71
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cnoc1-2
InChIKey: MLLPNHITWQWXPH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 343.47, ALogP 5.92, HBA 4, HBD 1, PSA 55.49, QED 0.66
Compound (SMILES): CC(=O)Oc1cc(C(=O)O[C@H]2C(=O)OCC2(C)C)cc(OC(C)=O)c1OC(C)=O
InChIKey: OAJKQXRXLAYSGK-INIZCTEOSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Mus musculus
UniProt: P19096
Assay: Inhibition of mouse FAS preincubated for 30 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 3 mins by spectrophotometric analysis
Measurement: IC50 = 13920 nM (pChEMBL 4.860000133514404)
Descriptors: MW 408.36, ALogP 1.57, HBA 10, HBD 0, PSA 131.5, QED 0.52
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cncc(OCCOC)c4)cc3s1)CCNC2
InChIKey: CWBYQZRPWMUSFN-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.74, ALogP 4.32, HBA 10, HBD 3, PSA 106.63, QED 0.21
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)CC(=O)NOC2CCN(C)CC2)cc1
InChIKey: ROMAQTJAZDMSBK-GOSISDBHSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 85293.7 nM (pChEMBL 4.070000171661377)
Descriptors: MW 557.65, ALogP 2.63, HBA 8, HBD 2, PSA 122.63, QED 0.39
Compound (SMILES): COc1ccc(-c2c(Nc3ccon3)[nH]c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: UHUXPFZDYRJVEA-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 479.54, ALogP 6.05, HBA 7, HBD 2, PSA 97.45, QED 0.31
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(C(C)C(=O)O)c2)o1
InChIKey: OJYJMDRAFRSACC-LRTDYKAYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 473.53, ALogP 2.98, HBA 6, HBD 4, PSA 149.18, QED 0.11
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@@H]2F
InChIKey: LOMMPXLFBTZENJ-ZACQAIPSSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of N-(3-Chlorophenyl-4,6-t2)-4-nitrobenzo[c][1,2,5]oxadiazol-5-amine binding to his-tagged HIF-2alpha PAS-B domain (unknown origin) measured after 1 hr by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 383.35, ALogP 3.29, HBA 5, HBD 1, PSA 87.39, QED 0.88
Compound (SMILES): Nc1nc2ccccc2cc1CCC(=O)NC[C@@]12CCCO[C@@H]1CCOC2
InChIKey: QOQRRAFGOBMJCS-WIYYLYMNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using rhodamine-tagged APP peptide Swedish mutant substrate preincubated for 20 mins followed by substrate addition by red-shifted fluorescence-quenching assay relative to control
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 369.47, ALogP 2.45, HBA 5, HBD 2, PSA 86.47, QED 0.85
Compound (SMILES): O=C(CCN1CCCCC1)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCN5CCCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIKey: AVNSHJVNXHOKAJ-MBYRBPTLSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1003.35
Compound (SMILES): Cc1cc(I)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: PSJWZDAGQGWEAJ-ZCFIWIBFSA-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 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.11, ALogP 2.41, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): COc1ccc2c(c1)C(O)(CC(=O)c1ccc(C)cc1)C(=O)N2
InChIKey: BEHWHZXZNBJWAI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.34, ALogP 2.42, HBA 4, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(-c4csc(C)n4)c(C(C)C)cc3CC[C@@H]12
InChIKey: CVFGJZXQYUFPOH-QLBJFCOMSA-N
Target: Phosphatidylserine lipase ABHD16A (SINGLE PROTEIN), Homo sapiens
UniProt: O95870
Assay: Reversible inhibition of human ABHD16A expressed in HEK293 cells preincubated for 30 mins followed by 40 fold compound dilution and subsequent 1-LG substrate addition and measured at 30 mins time interval for 120 mins by fluorometric assay
Measurement: IC50 = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 411.61, ALogP 6.43, HBA 4, HBD 0, PSA 39.19, QED 0.55
Compound (SMILES): C[C@H](Nc1ccccc1)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: FKFBPBIKLNMVHO-HNNXBMFYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal His/FLAG-tagged HDAC1 using Boc-Lys-(epsilon-Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 331.42, ALogP 4.69, HBA 3, HBD 3, PSA 67.15, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NCCCN(C)S(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: IXEUGYHQRMRBEZ-FQEVSTJZSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Agonist activity at recombinant human TRPV4 expressed in HEK293 cells assessed as increase in intracellular calcium level after 30 mins by Fura-2 AM/Pluronic F-127 probe based fluorescence assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 570.56, ALogP 5.18, HBA 5, HBD 2, PSA 95.58, QED 0.31
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)C1CCCCC1)C(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1
InChIKey: JIDFOZUPMWDEAL-KDOFPFPSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.58, ALogP 2.15, HBA 5, HBD 4, PSA 124.6, QED 0.52
Compound (SMILES): O=C(Nc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C1CCCCC1
InChIKey: FQOYFPWYKYQIGA-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 377.44, ALogP 4.11, HBA 4, HBD 1, PSA 72.47, QED 0.8
Compound (SMILES): O=C(Nc1cc(Cl)c(-c2cccc3cccnc23)c(Cl)c1)c1cc(Cl)cc(Br)c1O
InChIKey: SJUTWADCYWBVPP-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 522.61, ALogP 7.58, HBA 3, HBD 2, PSA 62.22, QED 0.29
Compound (SMILES): COc1cc2c(cc1Oc1c3c(cc(OC)c1OC)CCN(C)C3)C(Cc1ccc(O)cc1)N(C)CC2
InChIKey: HXWLPFRLBNDXHT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 504.63, ALogP 4.97, HBA 7, HBD 1, PSA 63.63, QED 0.49
Compound (SMILES): Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: AMTRKBPBJHCYSM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 437.44, ALogP 5.49, HBA 5, HBD 1, PSA 68.65, QED 0.53
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2cccc(OCCCCCN3CCCCC3)c2)cc1
InChIKey: UAUYHCITFHAYNN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant full length H3R expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 323.48, ALogP 5.39, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3c(cc(OC)c(O)c3OC)CN1CC2
InChIKey: NWYYBDGDVQCHHQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at D1 receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of SKF38393-induced cAMP accumulation measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.43, ALogP 3.08, HBA 6, HBD 1, PSA 60.39, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)N(Cc4cccc(F)c4)c4ccc(Br)cc43)cc2)cc1
InChIKey: QNIQRIFOGIUXON-FSRJSHLRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 336.1 nM (pChEMBL 6.46999979019165)
Descriptors: MW 622.48, ALogP 5.55, HBA 5, HBD 3, PSA 133.96, QED 0.26
Compound (SMILES): Cc1ncnc2c1ccn2[C@@H]1C[C@H](Oc2cccc3c2CNCC3)[C@@H](O)[C@H]1O
InChIKey: SFDOALJIDJMJFX-BTHPGYMESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 380.45, ALogP 1.5, HBA 7, HBD 3, PSA 92.43, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(Cl)c(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)c1
InChIKey: XKTUBKWESRNGEQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged P38 alpha MAPK expressed in baculovirus infected Sf9 insect cells using p38 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 444.94, ALogP 4.36, HBA 6, HBD 2, PSA 93.09, QED 0.63
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)ccc1OCc1ccccc1
InChIKey: COFQPQIGILBZPM-UHFFFAOYSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Homo sapiens
UniProt: P10242
Assay: Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 16 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 434.5, ALogP 5.65, HBA 5, HBD 1, PSA 77.5, QED 0.44
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3cnc(N4CCNCC4)c(Cl)c3)sc2n1
InChIKey: QKUSOGYEBJCMEJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.97, ALogP 2.62, HBA 7, HBD 3, PSA 96.17, QED 0.58
Compound (SMILES): CCc1cc(CCNC(=O)c2sc3nc(C)ccc3c2N)ccc1N1CC2CCC(C1)N2.Cl
InChIKey: XZYFNLPBWODABJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 449.62, ALogP 3.66, HBA 6, HBD 3, PSA 83.28, QED 0.53
Compound (SMILES): O=S(=O)(CSc1nnc(Br)n1Cc1ccc(Br)c2ccccc12)Nc1ccc(Cl)nc1
InChIKey: PFMUZLCOWPCOLE-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as reduction in [8-14C]uric acid uptake
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 603.75, ALogP 5.54, HBA 7, HBD 1, PSA 89.77, QED 0.22
Compound (SMILES): CCc1noc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: PPHTWUAKTMFTTE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 279.3, ALogP 3.41, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): Cc1c(/C=C/c2ncc(CNC(CO)C(=O)O)cc2C(F)(F)F)cccc1-c1ccc2c(c1)OCCO2
InChIKey: LNYYARGOFQOAOI-FNORWQNLSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PDL1 (unknown origin) interaction by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 514.5, ALogP 4.55, HBA 6, HBD 3, PSA 100.91, QED 0.41
Compound (SMILES): Cc1noc(C)c1-c1cc(-c2c(-c3ccccc3)n[nH]c2C)c2nc(C3CC3)[nH]c2c1
InChIKey: GTZMEWNUTRBLDF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotin-labelled tetra-acetylated Histone H4 peptide binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain2 after 60 mins by HTRF assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 409.49, ALogP 6.08, HBA 4, HBD 2, PSA 83.39, QED 0.38
Compound (SMILES): Clc1cc(NCC2CC2)c2ncc(-c3ccc4[nH]c(Nc5ccccc5)nc4c3)n2n1
InChIKey: GGADVSJAPKTOKZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) -dependent cleavage of FAM-labeled stem-loop RNA containing the XBP1 cleavage site preincubated for 30 mins followed by RNA XBP1 substrate addition and measured after 15 mins by FRET assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 429.92, ALogP 5.49, HBA 6, HBD 3, PSA 82.93, QED 0.33
Compound (SMILES): COc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2NC(N)=O)cc1
InChIKey: UUJMPBKPUSEZFA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate after 120 mins in presence of 10 uM [gamma-33P]-ATP by filtration method
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 436.47, ALogP 3.35, HBA 8, HBD 3, PSA 123.86, QED 0.52
Compound (SMILES): CSc1nnc(CCCCCO)n1-c1ccc(Cl)cc1Cl
InChIKey: QQDYWQPYJRCAGT-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue cells assessed as inhibition of R848-induced NF-kappaB activation measured after 24 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 346.28, ALogP 4, HBA 5, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): C[C@@H]1O[C@H](CNS(=O)(=O)c2ccn(C)n2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: OUYNEUHPSLRYFP-CNYIRLTGSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 321.36, ALogP -2.43, HBA 8, HBD 4, PSA 133.91, QED 0.48
Compound (SMILES): NNC(=S)N/N=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: JFBMCPFUEZTGTN-VIZOYTHASA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH by fluorescence based assay
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 339.4, ALogP 0.27, HBA 6, HBD 4, PSA 135.74, QED 0.27
Compound (SMILES): O=C(NCCc1ccncc1)c1nnc(-c2ccccc2)o1
InChIKey: JFMQQRJYGJGBPC-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in hypoxia-induced human HCCLM3 cells co-transfected with luciferase reporter plasmid containing five copies of HREs and pRL-SV40 plasmid encoding Renilla luciferase incubated with compound under normoxia for 1 hr followed by hypoxia induction and measured after 24 hrs by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 294.31, ALogP 2.1, HBA 5, HBD 1, PSA 80.91, QED 0.78
Compound (SMILES): O=C(c1cnn(-c2nn3cccc3c(=O)[nH]2)c1)N1CCN2CC(F)(F)C[C@H]2C1
InChIKey: BFFWVPHHXBMYOR-LBPRGKRZSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 389.37, ALogP 0.37, HBA 7, HBD 1, PSA 91.53, QED 0.68
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIKey: ITEKIFMGFZAFPM-QFRSUPTLSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of full length N-terminal FLAG-tagged PRMT5 (unknown origin)/MEP50 (unknown origin) expressed in baculovirus infected Sf21 insect cells using H4(1-21) peptide SGRGKGGKGLGKGGAKRHRKV as substrate measured after 25 minutes in the presence of [3H]SAM by liquid scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 376.8, ALogP 1.02, HBA 8, HBD 4, PSA 126.65, QED 0.54
Compound (SMILES): Cn1ccc(OCc2cc3nc(C(N)=O)cc(-c4ccc(F)cc4)c3s2)n1
InChIKey: YMYWHRSOQLNKTN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 1514 nM (pChEMBL 5.820000171661377)
Descriptors: MW 382.42, ALogP 3.51, HBA 6, HBD 1, PSA 83.03, QED 0.57
Compound (SMILES): CCCN1CCC(c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)CC1
InChIKey: FTHTYXCWRXEABJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human recombinant dopamine D3 receptor expressed in CHO-K1 cells incubated for 120 mins by liquid scintillation counting analysis
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 384.55, ALogP 4.03, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CC(c1c(F)cc2ncccc2c1F)n1cnc2ncc(-c3ccncc3)nc21
InChIKey: DPAWGWHSNRTNEP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 388.38, ALogP 4.32, HBA 6, HBD 0, PSA 69.38, QED 0.46
Compound (SMILES): CC(=O)NCCNCc1ccc(OCc2ccc(COc3ccc(CNCCNC(C)=O)c(OCc4cncc(C#N)c4)c3)c3ccccc23)cc1OCc1cncc(C#N)c1
InChIKey: HCGYOJPAONBLCW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human Fc-tagged PD1 N-terminal domain (Leu25 to Gln167 residues) expressed in HEK293 cells/human His-tagged PDL1 (Phe19 to Arg238 residues) expressed in HEK293 cells protein-protein interaction after 1 hr by APC-labeled anti-His antibody/Eu-labeled anti-human IgG based HTRF assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 832.96, ALogP 6.14, HBA 12, HBD 4, PSA 192.54, QED 0.06
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3nccc4sc(C)cc34)CC2)cc1Cl
InChIKey: ZWJQRAYCVVPWPX-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 415.95, ALogP 5.12, HBA 5, HBD 1, PSA 54.46, QED 0.64
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cncc(-c2ccccc2)n1
InChIKey: AJLXZLYDPGDGTG-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 413.48, ALogP 1.99, HBA 6, HBD 3, PSA 124.52, QED 0.16
Compound (SMILES): CN1CCN(c2cccc(-c3cc(=O)c4ccc5ccccc5c4o3)c2)CC1
InChIKey: YWVHWKXOZWVTAI-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 370.45, ALogP 4.37, HBA 4, HBD 0, PSA 36.69, QED 0.49
Compound (SMILES): Cc1onc(-c2ccccc2)c1[C@@H]1C[C@@](C)(c2ccc(F)cc2F)N=C(N)S1
InChIKey: BWFBSDSDXRHTPM-UWJYYQICSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing swedish mutant APP751 assessed as reduction in amyloid beta level measured after 19 hrs
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 399.47, ALogP 5.34, HBA 5, HBD 1, PSA 64.41, QED 0.65
Compound (SMILES): Cc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1N(C)[C@H]1CC[C@]2(CC1)COC(C)(C)C2
InChIKey: VKRMBPKWRXRUID-SMQSCJQKSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as intracellular cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 476.62, ALogP 4.64, HBA 7, HBD 1, PSA 84.42, QED 0.67
Compound (SMILES): Nc1nc(C(=O)Nc2cc(-c3cnn(CCN4CCNCC4)c3)ccc2Cl)co1
InChIKey: BRIPLYFWWJLVON-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 415.89, ALogP 1.93, HBA 8, HBD 3, PSA 114.24, QED 0.56
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1c(F)cc(C)cc1F)c1cc-2ccn1
InChIKey: UFXJPWDSTBLEDM-ZHRRBRCNSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human activated factor XI using pyro-Glu-Pro-Arg-pNA as substrate by spectrophotometry
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 522.55, ALogP 5.74, HBA 5, HBD 3, PSA 109.42, QED 0.41
Compound (SMILES): Cl.NOC(c1ccccc1)c1ccc(F)cc1F
InChIKey: HUDYFNIDDXVIIH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan as substrate by spectrophotometric method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 235.23, ALogP 2.94, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): COc1ncc(S(=O)(=O)Nc2cnccc2O)cc1Br
InChIKey: SXMFSKHZGSWIIJ-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 360.19, ALogP 1.75, HBA 6, HBD 2, PSA 101.41, QED 0.86