lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCN(CC4CC4)CC3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: VVULAJIIDORWGW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 650.22, ALogP 7.64, HBA 7, HBD 0, PSA 67.19, QED 0.17
Compound (SMILES): CCOc1cc(Cl)c(NC(=O)Nc2nc3ccc(CN4CCN(C)CC4)cc3s2)cc1N1CCOCC1
InChIKey: ONQZFYMAIMYOJF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 545.11, ALogP 4.58, HBA 8, HBD 2, PSA 82.2, QED 0.45
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CC(C(=O)O)C3)cc2Cl)cccc1-c1ccccc1
InChIKey: GEDWBRKTXXEHMR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 553.06, ALogP 6.86, HBA 5, HBD 1, PSA 82.79, QED 0.23
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccno1
InChIKey: BYGLMJUTVPHIIQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 324.34, ALogP 2.88, HBA 7, HBD 1, PSA 82.18, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(N(C(C)C(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: ZGCAXGWKZBFCEZ-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 569.66, ALogP 4.5, HBA 7, HBD 1, PSA 127.28, QED 0.3
Compound (SMILES): CC(=O)NCCN1CCC[C@H](C2CN(c3cnc4c(C)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIKey: PDDFPOZHGLNQPP-MJGOQNOKSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by calcium 6 dye-based FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 530.5, ALogP 4.34, HBA 7, HBD 1, PSA 79.18, QED 0.49
Compound (SMILES): Cc1sc2ncnc(SCC(=O)N3CCn4cnnc4C3)c2c1Cl
InChIKey: GMFBVVYPVUXRLN-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 380.89, ALogP 2.38, HBA 8, HBD 0, PSA 76.8, QED 0.51
Compound (SMILES): COc1cc(N2CC(NC(=O)c3cc4c(C)nn(C)c4cn3)C2)c(Cl)cn1
InChIKey: CNPSLHAVMLUPBV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1422 nM (pChEMBL 5.849999904632568)
Descriptors: MW 386.84, ALogP 1.95, HBA 7, HBD 1, PSA 85.17, QED 0.74
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(CC(C)(C)C(=O)O)nc2CC2CCC2)c(C(F)F)c1F)C(F)(F)F
InChIKey: UHGQXGAUHHFUOQ-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) assessed as dissociation constant by thermal shift binding assay
Measurement: Kd = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 586.62, ALogP 6.5, HBA 5, HBD 2, PSA 96.36, QED 0.29
Compound (SMILES): CC(C)CCc1cn(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)nn1
InChIKey: RDHHOCXHVIZHKQ-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of recombinant full length human His-tagged DDX3X expressed in Escherichia coli using dsRNA as substrate measured after 40 mins in presence of ATP by FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 367.43, ALogP 4.64, HBA 4, HBD 2, PSA 71.84, QED 0.67
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)cc1
InChIKey: LHLNRBQNLBKIJO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 using Gly-Pro-AMC as substrate preincubated for 10 mins followed by substrate addition by florescence assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 301.41, ALogP 3.67, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2cccc(Cl)c2)cc(OC)c1OC
InChIKey: WVSXVAOIINMPPV-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 458.99, ALogP 4.68, HBA 5, HBD 1, PSA 60.03, QED 0.65
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(O)(C4)C2)C3)c(O)c2nn(CCO)cc21
InChIKey: QAEUJUZFVAFPJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB1R expressed in HEK293 cell membranes
Measurement: Ki = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 458.56, ALogP 1.9, HBA 8, HBD 4, PSA 129.61, QED 0.45
Compound (SMILES): O=C(NCC1CCOCC1)c1n[nH]c2ccc(-c3cnccc3CO)cc12
InChIKey: JIRLCHVAMIDNRT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant full length human N-terminal GST-tagged GSK3beta (1 to 420 end residues) expressed in baculovirus expression system using unphosphorylated peptide as substrate incubated enzyme-substrate mixture for 90 mins in presence of ATP by LANCE assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 366.42, ALogP 2.27, HBA 5, HBD 3, PSA 100.13, QED 0.64
Compound (SMILES): Oc1cccc(-c2cncc3ccc(O[C@H]4CCNC4)cc23)c1
InChIKey: LGJMZDIBOOLLNZ-KRWDZBQOSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 306.36, ALogP 3.35, HBA 4, HBD 2, PSA 54.38, QED 0.78
Compound (SMILES): CNCCCN1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(C)c3c2)CC1
InChIKey: TYLJCVXTYLPRPG-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 421.59, ALogP 4.95, HBA 4, HBD 2, PSA 49.52, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)C(CCCCN1CCCCC1)OC2=O
InChIKey: AFOCVZCOMYGUSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.43, ALogP 3.57, HBA 5, HBD 0, PSA 48, QED 0.56
Compound (SMILES): N#CN=S1CC(Nc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: TWRQDEJZMBYPIO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 428.25, ALogP 2.3, HBA 8, HBD 3, PSA 131.72, QED 0.22
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1ccccc1O
InChIKey: UPKONWBISAFFKB-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 292.13, ALogP 3.41, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): c1ccc2cc(-c3cncc4ccc(O[C@H]5CCNC5)cc34)ccc2c1
InChIKey: AUPQHKSJXRTZNA-NRFANRHFSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 340.43, ALogP 4.8, HBA 3, HBD 1, PSA 34.15, QED 0.58
Compound (SMILES): CCSc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)c2F)cc(SCC)n1
InChIKey: FZHBQLNHMZHIRV-QLWXXVCSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 674.7, ALogP 7.74, HBA 8, HBD 1, PSA 67.71, QED 0.14
Compound (SMILES): Cl.Nc1ccc2c(c1)CN(C(=O)[C@H](N)Cc1ccc(Cl)cc1Cl)C2
InChIKey: DPJXEWUGEVOYNX-PKLMIRHRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 350.25, ALogP 2.99, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): C#CCSCC(NC(=O)CCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)C(=O)Nc1nc2ccccc2s1
InChIKey: HLJSXURNVKWCTK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine chloride as substrate peincubated for 15 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 620.24, ALogP 6.84, HBA 7, HBD 3, PSA 96.01, QED 0.11
Compound (SMILES): O=C(O)c1ccc(/C=C2\SC(=S)N(Cc3cccc(OC(F)(F)F)c3)C2=O)cc1
InChIKey: BMGOGFGEXLOSKH-DHDCSXOGSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome (unknown origin) activation in LPS-primed bone marrow derived macrophage cells assessed as effect on IL-1beta production in presence of nigericin by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.44, ALogP 4.68, HBA 5, HBD 1, PSA 66.84, QED 0.54
Compound (SMILES): CN(C(=O)c1cc(Cl)ccc1O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VKEZQBZZECCOOQ-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 397.7, ALogP 5.36, HBA 2, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): CNCc1ccc2c(c1)CN(C(=O)[C@H](N)Cc1ccc(Cl)cc1Cl)C2.Cl.Cl
InChIKey: DAYWFBPQSPZSIY-JPKZNVRTSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 378.3, ALogP 3.13, HBA 3, HBD 2, PSA 58.36, QED 0.84
Compound (SMILES): O=c1n(Cc2nc3nc(Cl)ccc3n2CCCC(F)(F)F)c2cnccc2n1C1CC1
InChIKey: LFTDMBPFJHQLEH-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 450.85, ALogP 4.32, HBA 7, HBD 0, PSA 70.53, QED 0.41
Compound (SMILES): O=C(c1cc(F)ccc1-n1nccn1)N1CCCO[C@H]1Cn1ccc(-c2ccc(F)cn2)n1
InChIKey: SEIYMHWXOQHIRD-NRFANRHFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human recombinant OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 3.95 nM (pChEMBL 8.399999618530273)
Descriptors: MW 451.44, ALogP 2.69, HBA 8, HBD 0, PSA 90.96, QED 0.46
Compound (SMILES): Nc1nc(N)c2nc3c(nc2n1)-c1cccc2cccc-3c12
InChIKey: ZVZPLGFOPHTREA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate in presence of NADPH
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 286.3, ALogP 2.38, HBA 6, HBD 2, PSA 103.6, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NCCN2CCOCC2)cc1
InChIKey: NCMLSULRSRULEE-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 249.55 nM (pChEMBL 6.599999904632568)
Descriptors: MW 519.71, ALogP 2.24, HBA 7, HBD 2, PSA 91.34, QED 0.4
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(S(=O)(=O)N(C)C)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: SAAQULZVCGXAGU-HKUYNNGSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [His[125I]]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 478.62, ALogP 0.38, HBA 5, HBD 3, PSA 117.85, QED 0.51
Compound (SMILES): CCN(CC)CCNc1cc2nc3n(c(=O)c2cc1F)CCC3Cc1ccc(CC(C)C)cc1
InChIKey: KXCLUNYBOVCPRQ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.63, ALogP 5.22, HBA 5, HBD 1, PSA 50.16, QED 0.45
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(=O)N(C)C)CC4)cc3)c2C)cc(OC)c1OC
InChIKey: SWDGVAFIVYUMQP-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 490.6, ALogP 4.55, HBA 6, HBD 0, PSA 67.37, QED 0.5
Compound (SMILES): OCCCCNc1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: ZXKDYTQGEDZDCS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 9780 nM (pChEMBL 5.010000228881836)
Descriptors: MW 336.39, ALogP 3.81, HBA 5, HBD 2, PSA 63.61, QED 0.67
Compound (SMILES): O=C1NCC(=O)N2[C@@H](c3ccc(Cl)cc3)c3[nH]c4ccccc4c3C[C@@H]12
InChIKey: FAJVQZCHZSFLEU-LPHOPBHVSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 365.82, ALogP 2.79, HBA 2, HBD 2, PSA 65.2, QED 0.7
Compound (SMILES): CN(C)C[C@H]1CC[C@H](Nc2c(C(=O)N3CCOCC3)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)nc23)CC1
InChIKey: JLXBMSUCEYTHDK-UAPYVXQJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 558.51, ALogP 5.31, HBA 7, HBD 2, PSA 90.82, QED 0.42
Compound (SMILES): Cc1nc(-c2cccc(C(F)(F)F)c2)sc1C(=O)N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1
InChIKey: XOWKYWXMJYXVEB-PMVMPFDFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 621.71, ALogP 3.42, HBA 7, HBD 3, PSA 120.5, QED 0.37
Compound (SMILES): O=C(O)C1C(c2ccccc2)c2ccccc2C(=O)N1O
InChIKey: GIAADGSVMRLUFO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Binding affinity to HCV NS5B polymerase
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.28, ALogP 2.12, HBA 3, HBD 2, PSA 77.84, QED 0.83
Compound (SMILES): Cc1nn(C)c2ncnc(SCC(=O)O)c12
InChIKey: UEJVMKGGCNTSPF-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 238.27, ALogP 0.85, HBA 6, HBD 1, PSA 80.9, QED 0.63
Compound (SMILES): CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3ccc(CN4CCN(C)CC4)cc3s2)cc1-n1cccn1
InChIKey: BTZXCUMBZQPILJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 554.08, ALogP 4.24, HBA 9, HBD 2, PSA 104.62, QED 0.35
Compound (SMILES): Cc1cc(Cl)c(Nc2nc3ccccc3[nH]2)c2ccccc12
InChIKey: GMWSOHBAOHSYSB-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B catalytic domain (D470 to L764 residues) assessed as inhibition of cleavage cobra venom factor (CVF):Bb complex pre-incubated for 1 hr before addition of C3 by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.78, ALogP 5.42, HBA 2, HBD 2, PSA 40.71, QED 0.52
Compound (SMILES): Nc1ccccc1C(=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SXYCUPGQMKADDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 217.7 nM (pChEMBL 6.659999847412109)
Descriptors: MW 352.42, ALogP 2.81, HBA 4, HBD 2, PSA 103.25, QED 0.56
Compound (SMILES): C=CC(=O)N1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1
InChIKey: WAFHXBBZJZYUIJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 expressed in baculovirus infected Sf9 insect cells using FRET-labeled Ser/Thr 12 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 434.59, ALogP 4.08, HBA 7, HBD 1, PSA 88.33, QED 0.54
Compound (SMILES): O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(F)cc3)N2C(=O)N1Cc1ccccc1
InChIKey: UYOSJOUKQSGIHA-LADGPHEKSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 425.46, ALogP 4.79, HBA 2, HBD 1, PSA 56.41, QED 0.48
Compound (SMILES): Cn1c(C(=O)Cc2ccccc2)cc2sccc21
InChIKey: CJLWDDNASKODIS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.34, ALogP 3.67, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3)ccc1N1C[C@@H](C)N[C@@H](C)C1
InChIKey: FAYOPJHESPNQRN-IYBDPMFKSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 459.55, ALogP 3.75, HBA 8, HBD 3, PSA 94.65, QED 0.54
Compound (SMILES): CC(=O)N[C@@H]1CCN(c2cc(C)nn3cc(C)nc23)C1
InChIKey: FNKRNZLDVWZFAL-GFCCVEGCSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 273.34, ALogP 1.06, HBA 5, HBD 1, PSA 62.53, QED 0.89
Compound (SMILES): Cc1nsc(NS(=O)(=O)c2cc(F)c(O[C@H]3CCC[C@@H]3c3ccnn3C)cc2F)n1
InChIKey: WGLIKNZYPIHIIX-ABAIWWIYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.51, ALogP 3.37, HBA 8, HBD 1, PSA 99, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIKey: VEENHJHHQFFAMK-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubated for 30 mins before MRS4174 addition and further incubated for 30 mins at pH 7.4 by flow cytomtery based competitive fluorescence assay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 575.63, ALogP 9.01, HBA 3, HBD 1, PSA 66.84, QED 0.26
Compound (SMILES): CNCc1ncc(-c2ccc(Oc3cc(Cl)cc(F)c3CN3C(=O)C[C@@H](CC(F)(F)F)C(=O)N4CCC[C@@](Cc5ccc(Cl)cc5)(C4)N(C)C(=O)[C@H](COC)NC(=O)[C@@H]3C)cc2)n1C
InChIKey: GZHXJDZJHHTOKD-WBUCPMPFSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 by Alexa Fluor 647 staining based TR-FRET assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 932.84, ALogP 6.93, HBA 9, HBD 2, PSA 138.34, QED 0.15
Compound (SMILES): O=C(NO)c1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: YQUGIKQEENWNGB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged and N-terminal GST-tagged full length human HDAC3 expressed in baculovirus expression system co-expressed with human NCOR2 using FAM-RHKK(Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 324.26, ALogP 3.08, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): Cc1ncn(CC(F)(F)F)c1NC(=O)[C@H]1CCC[C@@H](N(C)C(=O)c2cccc(OC(F)(F)F)c2)C1
InChIKey: ZIIPCBQRDGOVCB-GOEBONIOSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as accumulation of inositol phosphate incubated for 1 hr followed by IP1-d2 addition by HTRF assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 506.45, ALogP 4.92, HBA 5, HBD 1, PSA 76.46, QED 0.56
Compound (SMILES): CC1(C)CCNc2ccc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)cc21
InChIKey: XQFLOHHCAOIJJM-UHFFFAOYSA-N
Target: Stress-70 protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P38646
Assay: Binding affinity to mortalin substrate binding domain (unknown origin)
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 356.45, ALogP 4.5, HBA 4, HBD 3, PSA 79.23, QED 0.43
Compound (SMILES): COc1cccc(CCC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)c1.Cl
InChIKey: LKIVUOYRQDZGFH-FYZYNONXSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.02754 nM (pChEMBL 10.5600004196167)
Descriptors: MW 400.48, ALogP 2.77, HBA 6, HBD 4, PSA 100.05, QED 0.54
Compound (SMILES): COc1cc(NS(C)(=O)=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F
InChIKey: ZHFCMGYNIOFGKJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 522.51, ALogP 3.89, HBA 8, HBD 2, PSA 116.76, QED 0.5
Compound (SMILES): COCCn1cc(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c(OC)n1
InChIKey: VETLYCXFSXJTQA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate preincubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 385.43, ALogP 2.02, HBA 9, HBD 1, PSA 108.98, QED 0.63
Compound (SMILES): CN1C(=O)[C@](c2ccc3ccccc3c2)(C23CC4CC(CC(C4)C2)C3)N=C1N
InChIKey: PEZCYCNZDMTLLQ-JJHVHIABSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant Avi-tagged PRMT5 (2 to 637)/ His-tagged MEP50 (2 to 342) (unknown origin) expressed in baculovirus infected Sf21 cells using biotinylated H4R3 (Me1) peptide as substrate in presence of SAM preincubated for 60 mins followed by substrate addition after 150 mins by biochemical methylation assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 373.5, ALogP 4.04, HBA 3, HBD 1, PSA 58.69, QED 0.86
Compound (SMILES): C=C(C#Cc1cc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O)CCC=C(C)C
InChIKey: NRDCSLAQSOIIRI-RMGTVLPZSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 388.46, ALogP 2.25, HBA 6, HBD 4, PSA 99.38, QED 0.46
Compound (SMILES): NCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(F)cc3)N2C1=O
InChIKey: IBEPCZMPULYCBG-AZUAARDMSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 392.43, ALogP 2.93, HBA 3, HBD 2, PSA 82.43, QED 0.67
Compound (SMILES): CN(C)c1ccc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)cc1
InChIKey: YXBNXFSNSLDHKY-BPSUTHQGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 613.8, ALogP 6.88, HBA 6, HBD 1, PSA 58.06, QED 0.21
Compound (SMILES): Cc1c(C#N)sc2ncnc(SCC(=O)O)c12
InChIKey: NVKVJSDEOQYKAK-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 265.32, ALogP 2.05, HBA 6, HBD 1, PSA 86.87, QED 0.67
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3C=Cc3cccnc32)CC1
InChIKey: NNEKZPHQSXPSRP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human H1 histamine receptor expressed in CHO cells after 1 hr by calcium 5 dye-based FLIPR assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 380.88, ALogP 5.27, HBA 3, HBD 0, PSA 42.43, QED 0.58
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCOc2ccc(C3=NCCO3)cc2)C1
InChIKey: CGXYUGBQJJWVLP-RUZDIDTESA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 receptor expressed in CHOK1 cell membranes incubated for 2 hrs by radiolabeled ligand binding assay
Measurement: Ki = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 469.59, ALogP 3.64, HBA 5, HBD 1, PSA 77.15, QED 0.52
Compound (SMILES): N#Cc1cnc(-c2ccccc2)nc1N1C[C@@H]2C[C@H]1CN2c1cccc(F)c1
InChIKey: AYLOKWSHQAMLFR-PMACEKPBSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p110delta/untagged full-length p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.42, ALogP 3.62, HBA 5, HBD 0, PSA 56.05, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(F)ccc2NC(=O)OCC2CCNCC2)cc1
InChIKey: AUHCHCMUODVFLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.41, ALogP 4.05, HBA 4, HBD 2, PSA 59.59, QED 0.85
Compound (SMILES): Nc1nc(-c2ccc(OCCN3CCCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: SFXLMSXZEZYXTH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human A2A receptor expressed in CHO cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 416.49, ALogP 2.6, HBA 8, HBD 1, PSA 90.68, QED 0.52
Compound (SMILES): O=C(N/N=C/C1CCCCC1)c1nc2ccccc2o1
InChIKey: IBEWXGNMEWLPHS-MHWRWJLKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 271.32, ALogP 3.12, HBA 4, HBD 1, PSA 67.49, QED 0.69
Compound (SMILES): CCN(CCCCC/C=C1\OC(=O)c2cc(OC)c(OC)cc21)Cc1ccccc1N(C)C
InChIKey: NDMSZACRZLHZJX-IWIPYMOSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 78.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 452.6, ALogP 5.36, HBA 6, HBD 0, PSA 51.24, QED 0.32
Compound (SMILES): O=S(=O)(NCCCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccccc1
InChIKey: NWCMJMNRRAXNGI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 458.65, ALogP 3.96, HBA 6, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N1CCCCC1
InChIKey: CWNOTLAZZLSUEO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 446.33, ALogP 5.48, HBA 6, HBD 1, PSA 75.55, QED 0.54
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1nnc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: LGTJXGQYVPTOBO-NOZRDPDXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 532.69, ALogP 4.85, HBA 7, HBD 2, PSA 113.1, QED 0.32
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2ccc3ccccc3n2)cc(OC)c1OC
InChIKey: NELQODPRBBXPOR-WBDAEOGXSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 475.59, ALogP 4.58, HBA 6, HBD 1, PSA 72.92, QED 0.54
Compound (SMILES): CC(C)N1CCN(Cc2cc(S(N)(=O)=O)ccc2Oc2ccc(F)c(Cl)c2)CC1
InChIKey: GCHRFBUPLOSKPD-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 80300 nM (pChEMBL 4.090000152587891)
Descriptors: MW 441.96, ALogP 3.44, HBA 5, HBD 1, PSA 75.87, QED 0.74
Compound (SMILES): O=C(CCc1ccc(F)cc1)C(=O)NCCc1ccccc1
InChIKey: PPIIDAXUBPUPCU-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.35, ALogP 2.69, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CN1CCN(c2ccccc2CNc2cnn(C)c(=O)c2)CC1
InChIKey: YEVVSHAZGKDHEV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human partial length BRD9 (R130 to V259 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 313.41, ALogP 1.14, HBA 6, HBD 1, PSA 53.4, QED 0.92
Compound (SMILES): O=C(O)c1cn(Cc2ccc(O)cc2)c2ccccc2c1=O
InChIKey: ICFHVRBNVRBLQC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of AKR1B1 in rat lenses
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 295.29, ALogP 2.45, HBA 4, HBD 2, PSA 79.53, QED 0.78
Compound (SMILES): O=C(O)c1ccc(COc2ccc(CN3CCC[C@H]3C(=O)NCc3ccccc3)cc2)cc1
InChIKey: HUHVIKFYLQONAC-VWLOTQADSA-N
Target: Ataxin-2 (SINGLE PROTEIN), Mus musculus
UniProt: O70305
Assay: Inhibition of recombinant mouse N-terminal polyHis-tagged ATX-beta (Ser49 to Ile862 residues) expressed in HEK293 cells assessed as reduction in cleavage of LPC into LPA and choline using LPC(16:0) as substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 444.53, ALogP 4.24, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CCC(=O)NCCOc1cccc2[nH]c(-c3n[nH]c4cc(C(F)(F)F)ccc34)cc12
InChIKey: BFEUNQFSGJMQOO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 2001 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.4, ALogP 4.64, HBA 3, HBD 3, PSA 82.8, QED 0.4
Compound (SMILES): CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)C[C@@H]1C
InChIKey: UKQOLPNYRVPCBM-AWEZNQCLSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of NAAA (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 447.56, ALogP 3.58, HBA 6, HBD 0, PSA 70.58, QED 0.61
Compound (SMILES): Cc1nccc(-c2cccc(NS(=O)(=O)c3cc(C(=O)O)cc(C)c3C)c2)n1
InChIKey: RWKQAXISWXAPMT-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3B expressed in baculovirus infected insect cells using CpG site containing internally quenched hairpin oligonucleotide DNA substrate and SAM incubated for 30 mins by kinetic fluorogenic assay
Measurement: IC50 = 70400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 397.46, ALogP 3.57, HBA 5, HBD 2, PSA 109.25, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)C(O)c3c(-c4ccccc4)n(C)c4ccccc34)cc1)CC2
InChIKey: KMFZXLMKEKPZFV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of Pgp-mediated DOX resistance in human SW620/AD300 cells assessed as potentiation of DOX-induced cytotoxicity by measuring DOX IC50 at 1 uM incubated for 48 hrs by SRB assay (Rvb = 33.39 +/- 7.08 uM)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 575.71, ALogP 6.14, HBA 6, HBD 2, PSA 75.96, QED 0.22
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2c(C)n([C@H](C)C3CCN(CC(F)(F)F)CC3)c3ccccc23)c(=O)[nH]1
InChIKey: VHKCJIJODNQOCG-GOSISDBHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPATGGVKKP-NTPEGBiot peptide as substrate preincubated with [3H]SAM for 4 to 5 hrs followed by substrate addition and measured after 20 hrs by Topcount reader analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 502.58, ALogP 5.02, HBA 4, HBD 2, PSA 70.13, QED 0.5
Compound (SMILES): NCc1cc(C(=O)NCCN2CCC(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)CC2)cc(C(=O)NCCN2CCN(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UVGYGLSKCVKDBB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 1021.32
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: AZHOIVYVBSUFPP-VSGQZEEBSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 1154.35
Compound (SMILES): CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1ccc(F)c(F)c1)c1ccc2c(c1)CCC2
InChIKey: GQSCLRVRHGLOQV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 449.42, ALogP 5.08, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](Cl)(Br)[C@@H]1O)Oc1cccc2ccccc12
InChIKey: TURPSZSSRXGGEW-CFFQZQKJSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as inhibition of viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 660.84, ALogP 3.41, HBA 10, HBD 3, PSA 158.18, QED 0.17
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2ccccc2OC)nn1
InChIKey: SMVOPNPQEGTNJM-CSKARUKUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 381.39, ALogP 2.96, HBA 7, HBD 1, PSA 95.7, QED 0.6
Compound (SMILES): Cl.O=C1COc2c(cc(O)cc2C(O)CNCCc2ccccc2)N1
InChIKey: AWXZVQKIEQUNOD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 328.37, ALogP 1.59, HBA 5, HBD 4, PSA 90.82, QED 0.6
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CC2(C1)CN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: ACZCWVKQNYAZBA-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 517.67, ALogP 5.06, HBA 6, HBD 2, PSA 100.21, QED 0.33
Compound (SMILES): Cc1cc2ncn(CC(=O)Nc3cccc(C)c3C)c2cc1C
InChIKey: QHJYVCXDDMJXCM-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 307.4, ALogP 3.91, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cl.N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2[nH]c3ccccc3c2c1
InChIKey: VTHUKFLJWBEMNS-GMUIIQOCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 398.29, ALogP 5.14, HBA 2, HBD 3, PSA 70.91, QED 0.45
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1Cl
InChIKey: SKKBWFDITHTKEW-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 409.93, ALogP 4.07, HBA 7, HBD 2, PSA 69.21, QED 0.66
Compound (SMILES): C[C@H](CN[C@@H](C(=O)Nc1ccc(-c2cnn(C)c2)cn1)c1ccccc1)c1ccc(C#N)cc1
InChIKey: SEDFZSHSBUXKAC-NIYFSFCBSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to recombinant N-terminal His-tagged EP300 HAT domain (unknown origin) (1287 to 1666 residues) expressed in Escherichia coli incubated for 30 mins followed by H3(1 to 21) addition and measured after 1 hr by scintillation proximity assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 450.55, ALogP 4.43, HBA 6, HBD 2, PSA 95.63, QED 0.41
Compound (SMILES): O=C1CC(c2ccc(O)c(O)c2)c2ccc(O)c(O)c2O1
InChIKey: WTLOQAHFRCNVDH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 288.25, ALogP 1.95, HBA 6, HBD 4, PSA 107.22, QED 0.36
Compound (SMILES): CNc1nc(NC[C@H](C)c2ccccc2)nc(N[C@H]2CC[C@@H](C(=O)NCc3ccc(C(=O)O)cc3)CC2)n1
InChIKey: AYQXTKZZCDKJTE-AVCGJXAMSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin)
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 517.63, ALogP 4.11, HBA 8, HBD 5, PSA 141.16, QED 0.25
Compound (SMILES): c1cn2cc(-c3ccc4cc[nH]c4n3)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: AFLXGCSFGBPSCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 466.55, ALogP 3.54, HBA 8, HBD 2, PSA 86.61, QED 0.41
Compound (SMILES): Cn1cc(C(=O)N2CC3(C2)CN(c2cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c2)C3)cn1
InChIKey: XPPRAIYPPOVBQQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.97, ALogP 3.33, HBA 6, HBD 0, PSA 74.57, QED 0.58
Compound (SMILES): O=C1/C(=C/c2ccc(-c3nnn[nH]3)cc2)SC(=S)N1CCCc1cccc(C(F)(F)F)c1
InChIKey: LBJVKBNPJZVRKV-ATVHPVEESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome (unknown origin) activation in LPS-primed bone marrow derived macrophage cells assessed as effect on IL-1beta production in presence of nigericin by ELISA
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 475.52, ALogP 4.72, HBA 6, HBD 1, PSA 74.77, QED 0.41
Compound (SMILES): Cc1noc(C)c1-c1cc2ncc3c(c2cc1OC[C@H]1CCNC1)n(C(C)c1ccccn1)c(=O)n3C
InChIKey: ROVNFEUEQBSLBO-NNBQYGFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 498.59, ALogP 4.15, HBA 9, HBD 1, PSA 100, QED 0.38
Compound (SMILES): COc1ccc(NC(=S)N(CCO)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1
InChIKey: FJYWKCAYIFMQSQ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 411.53, ALogP 3.34, HBA 4, HBD 3, PSA 77.59, QED 0.54