lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N(C[C@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: MOEVWTMNJQTKGX-RDGATRHJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 419.62, ALogP 3.29, HBA 5, HBD 2, PSA 43.43, QED 0.78
Compound (SMILES): C=C1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@H](OC(=O)[C@@H](NC(C)=O)[C@H](O)C(C)C)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)OC)C(=O)O[C@H](C(C)C)[C@H](NC(C)=O)C(=O)O[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: XJZZLJBNEVIWCM-CKGACGKLSA-N
Target: Guanine nucleotide-binding protein subunit alpha-11 (SINGLE PROTEIN), Homo sapiens
UniProt: P29992
Assay: Inhibition of recombinant human Gq/11 coupled N-terminal 3His-tagged M1 receptor expressed in CHOK1 cells assessed as reduction in carbachol-induced IP1 accumulation pretreated for 1 hr followed by carbachol addition and subsequent incubation for 1 hr at 37 degC measured after 15 mins at room temperature by HTRF assay
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 988.15, ALogP -0.01, HBA 15, HBD 5, PSA 285.69, QED 0.1
Compound (SMILES): CC(=O)c1c[n+](Cc2ccccc2C)ccc1CC1Cc2cc(OCC(F)(F)F)ccc2C1=O.[Br-]
InChIKey: OXDVLOBECZLLSJ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 468.5, ALogP 5.07, HBA 3, HBD 0, PSA 47.25, QED 0.36
Compound (SMILES): COC(=O)c1cc2c(NC(=O)C3CCCCC3)cccc2n(Cc2ccc(OC)cc2)c1=O
InChIKey: WLBIQCNYNCBMBC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake after 2 hrs by fluorescence assay relative to control
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 448.52, ALogP 4.36, HBA 6, HBD 1, PSA 86.63, QED 0.57
Compound (SMILES): Cn1nc(Cc2ccccc2)c2c(=O)oc3ccccc3c21
InChIKey: KAGRONOWGSTYGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 290.32, ALogP 3.27, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): O=C(c1ccc(O)c2ncccc12)N1CCCC1
InChIKey: LADKQHPUKVVGHT-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.28, ALogP 2.18, HBA 3, HBD 1, PSA 53.43, QED 0.83
Compound (SMILES): Oc1ccc(F)cc1-c1cncn1Cc1cc2cc(Br)ccc2[nH]1
InChIKey: CYKQZXQSMNQYDL-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: TDO2 Enzymatic Inhibition Assay: A Standard reaction mixture (200 uL/well) containing 50 mM potassium phosphate buffer (pH 6.5), 20mM ascorbic acid (neutralized with NaOH), 200 ug/ml catalase, 10uM methylene blue, 12.5 ug/mL recombinant human IDO1 and 500 uM L-Tryptophan was added to test compound dissolved in DMSO at a determined concentration. The mixture was incubated for 1 hour at 37C and the reaction was stopped by adding 40uL/well of 30% (w/v) trichloroacetic acid. After heating at 65C for 15 min, 125uL was transferred into a well of a 96-well microplate and mixed with 125uL of 2% (w/v) p-dimethylaminobenzaldhyde in acetic acid.
Measurement: IC50 = 70100 nM (pChEMBL 4.150000095367432)
Descriptors: MW 386.22, ALogP 4.69, HBA 3, HBD 2, PSA 53.84, QED 0.54
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCN(Cc2c[nH]c3cccc(Cl)c23)CC1
InChIKey: DCFONMJBJPKCTL-NRFANRHFSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.99, ALogP 3.95, HBA 3, HBD 4, PSA 89.94, QED 0.36
Compound (SMILES): COC(=O)c1c(C)oc2c1C(=O)c1ncccc1C2=O
InChIKey: LJJVPWDAZFWPED-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 271.23, ALogP 1.55, HBA 6, HBD 0, PSA 86.47, QED 0.62
Compound (SMILES): Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc2c3ccc(F)cc3c(=O)n(C)c12
InChIKey: XDFUKFMDLRMNOJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity measured after 24 hrs
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 407.29, ALogP 4.45, HBA 3, HBD 1, PSA 42.23, QED 0.48
Compound (SMILES): CCC(C)(C)c1ccc(OCCCN2CCN(c3cccnc3)CC2)cc1
InChIKey: MMOLQDTXXFURQZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human H3 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting method
Measurement: Ki = 3654 nM (pChEMBL 5.440000057220459)
Descriptors: MW 367.54, ALogP 4.36, HBA 4, HBD 0, PSA 28.6, QED 0.65
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc4c(c3)OCC4)nc21
InChIKey: ZECLUEQHECZEQQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 417.42, ALogP 3.97, HBA 7, HBD 1, PSA 95.7, QED 0.51
Compound (SMILES): Cc1ccc(CSC2=N/C(=C\c3cccc(OCc4ccc(Cl)cc4)c3)C(=O)N2)cc1
InChIKey: SNFXWOMCGKMJBQ-UCQKPKSFSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at recombinant human GPR18 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.98, ALogP 5.99, HBA 4, HBD 1, PSA 50.69, QED 0.47
Compound (SMILES): O=C1N(Cc2nc3cc(Br)ccc3n2CCCCO)c2ccccc2C12CS(=O)(=O)C2
InChIKey: LOCOYYNHSZFUSI-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 504.41, ALogP 2.78, HBA 6, HBD 1, PSA 92.5, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: AVTRWXCLWDQMCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 339.2, ALogP 1.11, HBA 4, HBD 1, PSA 89.7, QED 0.87
Compound (SMILES): CCN(CC)C(=O)Cn1c2ccccc2c2cc(-c3ccc(OC)cc3)ccc21
InChIKey: MAALAPNLDWSGJX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human wild type TSPO expressed in HEK293T cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 386.5, ALogP 5.34, HBA 3, HBD 0, PSA 34.47, QED 0.45
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2nc(CN3CCN(C)CC3)oc2c1)c1ccccc1
InChIKey: RVEYJKXPSJYNGG-DQSJHHFOSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST tagged human PDGFRbeta (557 to 1106 end residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein amidite-labelled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 116.2 nM (pChEMBL 6.929999828338623)
Descriptors: MW 523.59, ALogP 4.29, HBA 8, HBD 2, PSA 99.94, QED 0.29
Compound (SMILES): Cc1ccc(Nc2nc(Cl)nc(Nc3ccc(N4CCOCC4=O)cc3)n2)cc1
InChIKey: YOGQJMOYNJOFNY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.87, ALogP 3.68, HBA 7, HBD 2, PSA 92.27, QED 0.66
Compound (SMILES): C#CCNC1CCc2c(OCCc3ccc(Cl)cc3)cccc21
InChIKey: KFTWXEOQAZNMRK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 10210 nM (pChEMBL 4.989999771118164)
Descriptors: MW 325.84, ALogP 4.17, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCC1CCC1)C(=O)O
InChIKey: VXGQJPIRSUOSOK-BQBZGAKWSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 217.22, ALogP -0.33, HBA 4, HBD 3, PSA 109.85, QED 0.56
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIKey: FSVFCJMVSUKXLM-RWPYVKSISA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) by competitive kinase binding based Lantha-screen Eu kinase binding assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 401.59, ALogP 6.64, HBA 2, HBD 1, PSA 33.12, QED 0.54
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2cc(F)c(CN3CCN(C(C)C)CC3)cc2F)c1
InChIKey: LIZMNDGATWWSLF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged PI3Kgamma PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 602.71, ALogP 3.59, HBA 9, HBD 1, PSA 100.13, QED 0.39
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC4CCN(C(=O)C(C)(C)C)CC4)cc3C(F)(F)F)c(Cl)c2)cc1
InChIKey: DSUHTCDYHNKKDP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator SRC1 peptide recruitment after 1 hr by FRET based LANCE assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 663.2, ALogP 7.83, HBA 4, HBD 1, PSA 83.55, QED 0.27
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(C)cc2)ccc1O
InChIKey: XJLCJFXGDUTBMG-WEVVVXLNSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 268.31, ALogP 3.61, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Cc1cnc(Nc2cc(N3C[C@@H](C)N[C@@H](C)C3)cc(S(C)(=O)=O)c2)nc1Nc1cccc(CO)c1
InChIKey: FQYCDBIRUYJZLI-HDICACEKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as substrate after 10 mins by caliper assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 496.64, ALogP 3.35, HBA 9, HBD 4, PSA 119.48, QED 0.39
Compound (SMILES): COP(=O)(CCOC(=O)c1c(C)oc2c1C(=O)c1ncccc1C2=O)OC
InChIKey: XHISVNRSDKNPQC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.29, ALogP 2.4, HBA 9, HBD 0, PSA 122, QED 0.46
Compound (SMILES): C=C1[C@@H](O)CC[C@@]2(C)[C@H]1C[C@H]1C(=O)CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@]24O[C@]143
InChIKey: CXAIOGJTEZTHPI-USINDFECSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 expressed in Escherichia coli incubated for 15 mins followed by [3H]acetyl-CoA/histone addition
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 442.68, ALogP 6.34, HBA 3, HBD 1, PSA 49.83, QED 0.4
Compound (SMILES): O=C(Nc1c(F)c(F)c(-c2ccccc2)c(F)c1F)c1c(O)nn2ccccc12
InChIKey: JIIXZPWFDKPNKW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal GST-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli BL21(DE3) assessed as inhibition of DCIP reduction using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 401.32, ALogP 4.52, HBA 4, HBD 2, PSA 66.63, QED 0.39
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)N/N=C/c4ccc(O)c(O)c4)cc23)c2c[nH]c3ccc(C(=O)N/N=C/c4ccc(O)c(O)c4)cc23)cc1
InChIKey: RSJPTTNQXTZMKP-DMMXZFMDSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 692.73, ALogP 6.49, HBA 8, HBD 8, PSA 195.42, QED 0.05
Compound (SMILES): CC(C)(C)c1ccc(OCCCN2CCN(c3ccncc3)CC2)cc1
InChIKey: IJTRFDKRAHDWGU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human H3 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 353.51, ALogP 3.97, HBA 4, HBD 0, PSA 28.6, QED 0.73
Compound (SMILES): CO[C@@H]1/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C
InChIKey: XYFWWFSODFIAJL-MYOXEYIMSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Cy5-labeled cyclosporin A binding to full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) after 30 mins by TR-FRET assay
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 579.7, ALogP 2.66, HBA 8, HBD 3, PSA 138.96, QED 0.46
Compound (SMILES): COc1nc(Cl)cnc1NS(=O)(=O)c1scc(Cl)c1Cl
InChIKey: ILKFPLMQNNVMMZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 374.66, ALogP 3.31, HBA 6, HBD 1, PSA 81.18, QED 0.89
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3nc(N(C)C)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: PUTGVIYLVADTRI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 585.63, ALogP 4.71, HBA 9, HBD 1, PSA 115.77, QED 0.31
Compound (SMILES): N#Cc1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)c1
InChIKey: UASKPELCJPQDEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknA (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WI83
Assay: Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrate after 120 mins in presence of GarA by liquid scintillation method
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 386.85, ALogP 5.17, HBA 5, HBD 2, PSA 90.28, QED 0.5
Compound (SMILES): Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2[C@H]1CC[C@H](O)CC1
InChIKey: OYAVBDAJSOIJJO-IYARVYRRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length LSD1 (unknown origin) using H3K4me1 as substrate incubated for 30 mins followed by substrate addition measured after 60 mins in presence of FAD by LC-MS analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 359.47, ALogP 4.86, HBA 4, HBD 2, PSA 74.97, QED 0.64
Compound (SMILES): N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@]2(O)CO)cc1F
InChIKey: VEKPUFJACSQBMV-ROUUACIJSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK/AC9 or HEK MSR2 cells assessed as inhibition of PF-04674114-induced Ca2+ flux pre-incubated for 10 mins before agonist addition by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 461.3, ALogP 2.18, HBA 6, HBD 2, PSA 110.86, QED 0.71
Compound (SMILES): CC(C)[C@H](N)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: CWGQZOZRIOMZFO-LLVKDONJSA-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 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 321.3
Compound (SMILES): CC1=C(C)C(=O)N(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)C1
InChIKey: OZQNQMWPZQARPO-CJFMBICVSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 519.67, ALogP 3.28, HBA 5, HBD 1, PSA 68.78, QED 0.63
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@@H]1COC(=O)/C1=C/C[C@@H]1[C@]2(CC[C@H]3[C@@]1(C)CCC(=O)[C@@]3(C)CO)CO2
InChIKey: BWSROLQPRWNMCH-SFQQMKOASA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human AD293 cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 478.7
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3cccc(Cl)c3)cc1C(=O)O)C2.[Br-]
InChIKey: JRIRAJJTBLFVQF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.91, ALogP 3.99, HBA 4, HBD 1, PSA 76.71, QED 0.55
Compound (SMILES): CN(C)c1ccccc1C(=O)Nc1cccc(Oc2ccc(O)cc2)c1
InChIKey: RMMBTERGZXEOFW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antagonist activity at AR in mouse SC3 cells assessed as inhibition of DHT-induced cell proliferation after 3 days by CCK8 assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.4, ALogP 4.5, HBA 4, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): Cc1ccccc1N1CCN=C1c1ccc(S(N)(=O)=O)cc1
InChIKey: TYDGOTHRQPCXRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 315.4, ALogP 1.91, HBA 4, HBD 1, PSA 75.76, QED 0.94
Compound (SMILES): Cc1ccc2c(ccn2CCC2CCN(C(=O)Oc3ccccc3)CC2)c1
InChIKey: RIKVEOCRHNNKNO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes assessed as reduction in enzyme-mediated 4-pyren-1-ylbutanoic acid release using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated fro 60 mins by reversed phase HPLC method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 362.47, ALogP 5.25, HBA 3, HBD 0, PSA 34.47, QED 0.64
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2cc(-c3cccnc3OCc3ccccc3)cs2)cc1
InChIKey: XYTLOHTZWPNDLB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 549.67, ALogP 5, HBA 7, HBD 2, PSA 114.46, QED 0.29
Compound (SMILES): CC[C@H](C)[C@@H](O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: VTNRKBDEFHTOLI-IUEZVBNUSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of kallikrein 7 (unknown origin) by fluorescence assay
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 756.94, ALogP 1.11, HBA 9, HBD 3, PSA 185.97, QED 0.2
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)c3ccc(C)cc3C)c2=O)c1F
InChIKey: MMFWXVIBOZWXAK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cells after 1 hr by microbeta scintillation counting method
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 523.56, ALogP 4.78, HBA 6, HBD 1, PSA 79.25, QED 0.38
Compound (SMILES): Cc1cnc(-c2ccc(S(N)(=O)=O)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIKey: JOLXSDWLLOKVDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknA (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WI83
Assay: Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrate after 120 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 376.47, ALogP 2.51, HBA 7, HBD 3, PSA 126.65, QED 0.63
Compound (SMILES): O=C(Nc1ccc2[nH]nc(Nc3cccc4ccccc34)c2c1)C1CCCC(O)C1
InChIKey: DYLAMJXLLKYZNV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ATG13 binding to full-length ULK1 (unknown origin) expressed in HEK293T cells preincubated for 15 mins followed by human C-terminal FLAG-tagged ATG13 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 400.48, ALogP 4.95, HBA 4, HBD 4, PSA 90.04, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2cccc3ccccc23)NC1=O
InChIKey: VYEQPNIQDYJPPP-FKWFRFQNSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced receptor activation
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 729.84, ALogP -1.07, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): Cc1c2c(n(-c3ccc(CCCC(=O)O)cc3)c1C)CCC(F)(F)C2
InChIKey: KHIVNFYDMJKXOL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transactivation of human Gal4-fused RXRalpha LBD expressed in HEK293T cells after 12 to 14 hrs by dual-glo luciferase assay
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 347.41, ALogP 4.63, HBA 2, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): O=C(O)C1CCCN(CCC#Cc2ccc(/N=N/c3cccc4ccccc34)cc2)C1
InChIKey: RQGXCCZEKTTXDP-BYYHNAKLSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 411.51, ALogP 5.79, HBA 4, HBD 1, PSA 65.26, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3ccco3)c1)cn2C(C)=O
InChIKey: KOIBWAYWUHFAPT-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 418.41, ALogP 4.52, HBA 6, HBD 2, PSA 110.77, QED 0.49
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(Cl)cc2)ccc1N
InChIKey: XWZPWCNBFCPYOU-YCRREMRBSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 287.75, ALogP 3.83, HBA 3, HBD 1, PSA 52.32, QED 0.53
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CCCCN)CCCCCCC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: IXDGTQLHIYAWHI-FKBNJGARSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Displacement of 5-((2R,6S,9S,12S,15S,18S,21S,24S)-3-((S)-2-((S)-1-amino-3-methyl-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-15-(4-aminobutyl)-2-hydroxy-12-(4-hydroxybenzyl)-6,9,18,24-tetraisobutyl-21-methyl-5,8,11,14,17,20,23,26,29-nonaoxo-4,7,10,13,16,19,22,25,28-nonaazatetratriacontan-34-ylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from TRF2 TRFH domain (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 828.07, ALogP 0.7, HBA 10, HBD 8, PSA 258.39, QED 0.13
Compound (SMILES): CCOc1ccc(-c2ccc(/C(C)=N/NC(N)=S)cc2)cc1
InChIKey: LTEWOWLSIIJLNF-XDHOZWIPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 17566 nM (pChEMBL 4.75)
Descriptors: MW 313.43, ALogP 3.31, HBA 3, HBD 2, PSA 59.64, QED 0.5
Compound (SMILES): Cc1c(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: IPRJHBGFROCBGZ-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells co-expressing pGL4-NFATpromoter AP-1-luc assessed as inhibition of GnRH-induced NFAT promoter activation preincubated for 1 hr followed by GnRH addition measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 590.63, ALogP 3.58, HBA 9, HBD 1, PSA 119.64, QED 0.23
Compound (SMILES): O=C(O)CCc1ccc(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)cc1C(F)(F)F
InChIKey: MHLVHXTTZZBORB-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux incubated for 30 mins measured for 300 secs at 1 sec interval by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 509.86, ALogP 7.1, HBA 4, HBD 1, PSA 59.42, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2c(C(c3ccc(O)cc3)c3[nH]c4ccccc4c3CCNS(=O)(=O)c3ccc(OC)cc3)[nH]c3ccccc23)cc1
InChIKey: DYWFGTKTWNULDY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 764.93, ALogP 6.59, HBA 7, HBD 5, PSA 162.61, QED 0.08
Compound (SMILES): Cc1nn(-c2ccccc2)c(Sc2ccc(-c3nc4cc([N+](=O)[O-])ccc4[nH]3)cc2)c1/C=N/NC(N)=O
InChIKey: NGYDHZURLOLIBC-MZJWZYIUSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by spectrophotometric analysis
Measurement: IC50 = 34.57 nM (pChEMBL 7.460000038146973)
Descriptors: MW 512.56, ALogP 4.79, HBA 8, HBD 3, PSA 157.12, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccco3)nn2)cc1
InChIKey: OCEBKVSIGPPSFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 318.31, ALogP 0.74, HBA 7, HBD 1, PSA 121.08, QED 0.71
Compound (SMILES): CN(CCCC(=O)Nc1ccc(Cl)cc1)Cc1ccccc1
InChIKey: ULOSXXAKRNHHEW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 316.83, ALogP 4.19, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCC(C)Oc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1[N+](=O)[O-]
InChIKey: CBGGJNWXDCXUAZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric method
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 349.37, ALogP 3.22, HBA 7, HBD 2, PSA 115.45, QED 0.36
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccccn4)CC3)s2)cc1
InChIKey: JKYWOBIEIDYRJG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 489.6, ALogP 4.27, HBA 6, HBD 1, PSA 82.97, QED 0.48
Compound (SMILES): O=C(O)CC(NS(=O)(=O)c1ccc(F)cc1)c1ccccc1
InChIKey: ZMOJNQDPJAGMHS-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 323.35, ALogP 2.32, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): CC(C)c1nc2c(N3CCNCC3)ccnc2n1Cc1ccccc1F
InChIKey: DVFXRCBOJORMIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 353.44, ALogP 3.15, HBA 5, HBD 1, PSA 45.98, QED 0.78
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(OCc3cccc(F)c3)c(Br)c1)C1=C(CCCC1=O)N2
InChIKey: LBGBZNIPLODINR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.38, ALogP 5.87, HBA 4, HBD 1, PSA 55.4, QED 0.58
Compound (SMILES): CC(C)NS(=O)(=O)c1cccc(C(=O)Nc2ccc(F)c(F)c2)c1
InChIKey: OAHLQLRLLHSCPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 354.38, ALogP 2.9, HBA 3, HBD 2, PSA 75.27, QED 0.87
Compound (SMILES): NCCNc1cc(N2CCCc3ccccc3C2)nc2cc(Cl)ccc12
InChIKey: OIFOPNHMEVIIIH-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 366.9, ALogP 4.21, HBA 4, HBD 2, PSA 54.18, QED 0.73
Compound (SMILES): COc1ccc(/C=C2\Cc3cccc(O)c3C2=O)cc1
InChIKey: UQGXAMMBIQQYMU-UKTHLTGXSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.3, ALogP 3.22, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc(-c3cnc(-c4ccc(O)c(O)c4)o3)cc2)cc1
InChIKey: CZLLAUVUPXQDEY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate after 30 mins by spectrophotometer
Measurement: IC50 = 13310 nM (pChEMBL 4.880000114440918)
Descriptors: MW 401.46, ALogP 6.51, HBA 5, HBD 2, PSA 75.72, QED 0.38
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCc3ccc(N[C@@H]4CCNC4)nc3)cc2c1SCC
InChIKey: MQRALJYJKNFYFY-QGZVFWFLSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT preincubated for 10 to 20 mins followed by Hs pp60src (2 to 16 residues) substrate addition measured after 60 mins by CPM-based fluorescence assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 452.58, ALogP 4.27, HBA 8, HBD 2, PSA 85.37, QED 0.37
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCOC[C@H]2C)CN1
InChIKey: YCXOHEXZVKOGEV-DNRQZRRGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells incubated for 600 secs at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 539.7, ALogP 2.31, HBA 7, HBD 2, PSA 81.17, QED 0.56
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCN3CCC[C@H]3C2)CN1)[C@H]1CCCc2cccnc21
InChIKey: QQPRUHDPQBQAIQ-UMFSSWHCSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 431.63, ALogP 3.39, HBA 5, HBD 1, PSA 34.64, QED 0.8
Compound (SMILES): CC1=C(c2ccc(S(C)(=O)=O)cc2)C(c2ccc(OC[C@H](C)N3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21
InChIKey: MGYRMOBJZIUBQC-JDLBOKMSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by SP1 and anti-ER rabbit monocolnal antibody based in-cell Western assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 533.69, ALogP 5.97, HBA 6, HBD 1, PSA 76.07, QED 0.4
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCc2ccc(Cl)cc2)c1
InChIKey: XFNZYXKVDFJAFI-INIZCTEOSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of p53 from MDM4 in human SHSY-5Y cells incubated for 10 mins by sandwich ELISA method
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 474.91, ALogP 0.65, HBA 5, HBD 7, PSA 186.5, QED 0.19
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCC(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: NBDPIMNYUGLNOV-GZBFAFLISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus chicken/china/1220/2012(H5N1) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 341.41, ALogP -0.08, HBA 5, HBD 4, PSA 130.75, QED 0.49
Compound (SMILES): Nc1ncnc2c1ncn2CC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: PUMWMJFQZZVYPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 811.8 nM (pChEMBL 6.090000152587891)
Descriptors: MW 375.41, ALogP -0.59, HBA 8, HBD 3, PSA 158.88, QED 0.52
Compound (SMILES): CN1CCOC2(C1)C(=O)N(Cc1nc3cc(Br)ccc3n1CCCCO)c1ccccc12
InChIKey: FBRQXAOIZAAAKL-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 499.41, ALogP 3.28, HBA 6, HBD 1, PSA 70.83, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1ccc(CN2CCCC(O)C2)cc1
InChIKey: PAKYUUZOUBAHNF-FYJGNVAPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 30010 nM (pChEMBL 4.519999980926514)
Descriptors: MW 337.42, ALogP 2.41, HBA 4, HBD 2, PSA 64.93, QED 0.65
Compound (SMILES): CCc1ncc(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](CO)c4ccccc4)cc32)[nH]1
InChIKey: PTSIBIAOENMBIV-ZMUHTPIZSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full length human PAK4 using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 402.45, ALogP 2.93, HBA 4, HBD 4, PSA 107.11, QED 0.48
Compound (SMILES): COc1cc(NC2(c3ccccc3Cl)C(=O)N(C(C)(C)C)C(=O)/C2=C/c2ccccc2)cc(OC)c1OC
InChIKey: WCGKAPLHVNBPKY-JWGURIENSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 535.04, ALogP 5.92, HBA 6, HBD 1, PSA 77.1, QED 0.3
Compound (SMILES): CCOc1cc(/C=C2/S/C(=N/c3ccccc3)N(Cc3ccncc3)C2=O)ccc1O
InChIKey: NFNBUXNJLIDFKF-UMUYUUQJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using 4-NPA as substrate after 3 mins by spectrophotometric analysis
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 431.52, ALogP 4.99, HBA 6, HBD 1, PSA 75.02, QED 0.56
Compound (SMILES): COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)NCCCCNc3c4c(nc5ccccc35)CCCC4)cc(OC)c3c1OCO3)OCO2
InChIKey: ZPXHUZUXFHUXKW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every minute by Ellman's method
Measurement: IC50 = 922.76 nM (pChEMBL 6.039999961853027)
Descriptors: MW 655.7, ALogP 5.66, HBA 11, HBD 2, PSA 135.7, QED 0.15
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccccc5OC(F)(F)F)c4)s3)ccc2C1=O
InChIKey: QJQLXIVWPQCQOZ-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 545.56, ALogP 5.76, HBA 6, HBD 1, PSA 88.6, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2cc(C(C)C)c(O)cc2O)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: SNTJQHCLAOASRU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 773.31, ALogP 7.32, HBA 11, HBD 6, PSA 191.87, QED 0.07
Compound (SMILES): Cc1nc(-c2ccn3nc(-c4ccccc4)nc3c2)nc2ccccc12
InChIKey: OYNDTAHBLWNXPZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 337.39, ALogP 4.31, HBA 5, HBD 0, PSA 55.97, QED 0.48
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCc3ccc(F)cc3)c2)cc1
InChIKey: SOFMDLATWXXFHJ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 in human KMS11 cells over-expressing human GLUT1 assessed as as inhibition of receptor-mediated cell proliferation after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 456.52, ALogP 5.65, HBA 4, HBD 0, PSA 51.66, QED 0.33
Compound (SMILES): O=C(NC[C@@H]1[C@H]2CN(C(=O)N3CCc4c(Cl)cc(Cl)cc4C3)C[C@@H]12)c1ccc2[nH]c(=O)oc2c1
InChIKey: BNMXTWUNHFQYGH-NNZMDNLPSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of recombinant rat ATX using LPC 18:1 as substrate after 2 hrs by rapidfire/MS-based analysis
Measurement: IC50 = 82.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 501.37, ALogP 3.51, HBA 4, HBD 2, PSA 98.65, QED 0.57
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cccc(F)c5O)c34)n(-c3ccccc3)c(=O)c12
InChIKey: XSYSZSQGLRMKHF-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His-tagged full length p110delta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 495.52, ALogP 4.75, HBA 8, HBD 3, PSA 113.13, QED 0.32
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)c(F)c5)c4)s3)ccc2C1=O
InChIKey: ODQVZSLWBGWFKG-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 497.55, ALogP 5.14, HBA 5, HBD 1, PSA 79.37, QED 0.41
Compound (SMILES): CC1(c2ccc(Cl)cc2)NC(=O)N(CC(O)CN2CCN(c3ccccc3C#N)CC2)C1=O.Cl
InChIKey: GKYUYTZDIJOGKR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]-CGP-12177 from beta1-adrenergic receptor in rat brain cortex after 1 hr by Microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 467.96, ALogP 2.16, HBA 6, HBD 2, PSA 99.91, QED 0.63
Compound (SMILES): COc1ccc2c(c1)CCC(CC1C=CN(Cc3cccc(F)c3)C=C1C(C)=O)C2=O
InChIKey: FSRCSQIYHAMNKX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.5, ALogP 5.09, HBA 4, HBD 0, PSA 46.61, QED 0.65
Compound (SMILES): O=C(CCCCCCN(Cc1ccc(F)cc1)c1ncc(C(=O)NCc2cccnc2)s1)NO
InChIKey: DGKUZYZFJOZWGX-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate incubated for 5 mins followed by substrate addition measured after 15 mins by fluorometric method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 485.59, ALogP 4.07, HBA 7, HBD 3, PSA 107.45, QED 0.19
Compound (SMILES): O=C(c1cc(Cc2ccc(F)cc2)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: SDHXQALTNKXTMI-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Displacement of FITC-GDA from recombinant canine Grp94 expressed in baculovirus infected Sf21 insect cells after 24 hrs by fluorescence polarization assay
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 363.39, ALogP 3.98, HBA 3, HBD 2, PSA 60.77, QED 0.74
Compound (SMILES): CS(=O)(=O)CCCn1c(Cn2nc(S(C)(=O)=O)c3ccncc32)nc2cc(Cl)ccc21
InChIKey: CKZJUYRQRNRQHH-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Respiratory syncytial virus Long fusion glycoprotein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by spectrophotometric analysis
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 481.99, ALogP 2.32, HBA 9, HBD 0, PSA 116.81, QED 0.4
Compound (SMILES): Nc1cccc(Nc2nc3ccccc3nc2C(=O)[O-])c1.[K+]
InChIKey: CUEALKAWATXLFP-UHFFFAOYSA-M
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacterial expression system using GRSRSRSRSRSR as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.29, ALogP 2.65, HBA 5, HBD 3, PSA 101.13, QED 0.64