lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1n(Cc2ccc(Cl)cc2F)c2sc3c(c2c2ncnn12)CCN(CC1CCOCC1)C3
InChIKey: QXDARSBTZZQMEA-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: PDE1B Inhibitory Assay: PDE1B inhibition was determined by an IMAP TR-FRET assay. The IMAP TR-FRET PDE assay was optimized for concentration of enzyme, Calmodulin, cAMP or cGMP substrate, DMSO tolerance, and incubation time. Into each well of a solid white 1536 well plate (Corning) was dispensed 250 pg full-length recombinant NH-terminal GST tagged human PDE1B enzyme (BPS Bioscience Cat #60011, San Diego, Calif.) in 2.5 μL IMAP BSA reaction buffer (Molecular Devices, Sunnyvale, Calif.) containing 10 U/ml Calmodulin and 2.5 mM CaCl2 (Sigma Aldrich.) After a brief centrifugation, 30 nl compound was added by transfer from 1 mM stock in DMSO using a Kalypsys 1536 Pintool. Plates were incubated for 5 minutes at room temperature before dispensing 1.5 μL of 533 nM 5-carboxy fluorescein (FAM)-labeled cAMP (Molecular Devices, Sunnyvale, Calif.) for a final concentration of 200 nM. After a brief centrifugation, the plates were incubated for 30 minutes at room temperature. The assay was terminated by adding 5 μL IMAP binding reagent/Tb complex (Molecular Devices, Sunnyvale, Calif.) to each well. Plates were incubated 1 hour at room temperature and read on a Viewlux multimode plate reader (Perkin Elmer). The instrument was set to excite using the DUG11 filter and measure using 490/10 nm and 520/10 nm filters. Ratios of acceptor and donor were then calculated.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 487.99, ALogP 3.73, HBA 8, HBD 0, PSA 64.66, QED 0.44
Compound (SMILES): Cc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1
InChIKey: JUVQLZBJFOGEEO-GOTSBHOMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as increase in calcium mobilization incubated for 10 mins by Fluo-8-AM dye based FLIPR assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 399.49, ALogP 4.32, HBA 5, HBD 1, PSA 68.01, QED 0.52
Compound (SMILES): COc1ccc(C(=O)C(CCC2CCN(Cc3cccc(C)c3)CC2)C(C)=O)cc1OC
InChIKey: ODNSYKQMOUOXII-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.58, ALogP 5.09, HBA 5, HBD 0, PSA 55.84, QED 0.38
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nccc2cc(S(=O)(=O)Nc3ncccn3)ccc12
InChIKey: DUWRTDJSNRFMAI-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current by ionworks quattro electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.97, ALogP 5.96, HBA 6, HBD 1, PSA 94.07, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIKey: ISJWIYIDVJBCDZ-OKILXGFUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 334.4, ALogP 0.83, HBA 4, HBD 1, PSA 97.54, QED 0.65
Compound (SMILES): O=C1CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](CCCc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)N1
InChIKey: TZYGRBXLWJXEST-JOVYHXDPSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 918.15, ALogP 5.32, HBA 7, HBD 4, PSA 169.91, QED 0.1
Compound (SMILES): O=C(Nc1c[nH]nc1C(=O)Nc1ccc(CN2CCOCC2)cc1)c1ccccc1
InChIKey: BIYPZIWKRUSSNF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 405.46, ALogP 2.75, HBA 5, HBD 3, PSA 99.35, QED 0.59
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C(F)(F)F)n(C3CCCNC3)c2n1
InChIKey: JNBVAICFZXTBFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 381.19, ALogP 3.39, HBA 4, HBD 2, PSA 72.94, QED 0.84
Compound (SMILES): COc1ccc(N(C)c2cnc(SCc3c(F)cc(OCCC[N+]45CCN(CC4)CC5)cc3F)n2-c2ccc(F)cc2)cc1OC.O=C[O-]
InChIKey: KTLGRNURCAOVJC-UHFFFAOYSA-M
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 654.78, ALogP 6.28, HBA 8, HBD 0, PSA 51.99, QED 0.1
Compound (SMILES): Cc1cccc(COc2ccnc(Nc3ccc(C#N)cc3)n2)c1
InChIKey: ZLXGTPSBDJQIJS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.36, ALogP 3.98, HBA 5, HBD 1, PSA 70.83, QED 0.77
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc(C4CCC4)c23)CC1
InChIKey: ZHTCMCJOZOJPBH-HDJSIYSDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 313.45, ALogP 3.51, HBA 4, HBD 2, PSA 56.84, QED 0.91
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(=O)O
InChIKey: INJDHNMOEVKOSN-YMNIQAILSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 386.22, ALogP 1.68, HBA 6, HBD 4, PSA 163.99, QED 0.31
Compound (SMILES): Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn([C@H](C)[C@H](C)O)c1-c1ccc(F)cc1C(F)(F)F
InChIKey: RKOXRANVRDCFQL-CABCVRRESA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD (671 to 984 residues) expressed in African Green Monkey CV-1 cells assessed as inhibition of aldosterone-induced transactivation activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 512.53, ALogP 5.22, HBA 5, HBD 2, PSA 88.4, QED 0.44
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCN(C)C
InChIKey: MUYJMSPDCDNDNQ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 265.4, ALogP 2.07, HBA 5, HBD 2, PSA 67.07, QED 0.7
Compound (SMILES): C[C@H]1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)nn1
InChIKey: QPYCXXGZLDCAIW-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 445.55, ALogP 2.09, HBA 8, HBD 0, PSA 88.1, QED 0.71
Compound (SMILES): CCCn1c(OC2CCOCC2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: XZBYQLVTKZVYCR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in HEK293 cells assessed as reduction in CPA-mediated inhibition of forskolin-stimulated cAMP level preincubated for 15 mins followed by CPA treatment for 15 mins and subsequent addition of forskolin measured after 30 mins by HTRF assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 346.43, ALogP 2.75, HBA 6, HBD 1, PSA 82.03, QED 0.9
Compound (SMILES): Cc1cccc(COc2cccc(/C=C/[N+](=O)[O-])c2)c1
InChIKey: RSXGQQBHXVCPNE-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 269.3, ALogP 3.82, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): O=c1cc(OCc2cccc(Cl)c2)nc2ccc(Oc3cccnc3)cn12
InChIKey: NRJNVAHQQJOPPW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEPy from human mGlu5 expressed in HEK293FT cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 379.8, ALogP 4.11, HBA 6, HBD 0, PSA 65.72, QED 0.52
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)ccc1Oc1cccc(F)c1)c1ccc(C(=O)O)cc1
InChIKey: HXOWIUWRSXNBNJ-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE from human EP4 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 8.76 nM (pChEMBL 8.0600004196167)
Descriptors: MW 413.83, ALogP 5.46, HBA 3, HBD 2, PSA 75.63, QED 0.56
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)NC2CC2)C1
InChIKey: NEDBYJPBUBZBCT-PHIMTYICSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 336.42, ALogP 0.51, HBA 5, HBD 3, PSA 103.01, QED 0.71
Compound (SMILES): C[C@H]1CCC/C=C/C(=O)c2c(O)c(Cl)c(O)c(Cl)c2CC(=O)O1
InChIKey: QEYDBBDMWLUESL-JQTRYQTASA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) expressed in Escherichia coli BL21 (DE3) pre-incubated for 10 mins before ATP addition and measured up to 120 mins measured by malachite green assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 359.2, ALogP 3.8, HBA 5, HBD 2, PSA 83.83, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: RZZBEWJCMPMMCW-OUZQGACWSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1043.33
Compound (SMILES): COC1CN(C(=O)CC2(c3ccc(F)cc3)C3CC4CC(C3)CC2C4)C1
InChIKey: WUEWLMUHOBWRQF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 357.47, ALogP 3.77, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): Cc1nn(-c2ccccn2)c2cc(-c3ccc([C@@H]4C[C@H]4C(=O)O)cc3)ccc12
InChIKey: ZOCRWTIQNIUCSG-VQTJNVASSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.42, ALogP 4.58, HBA 4, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): CC(C)Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl.NC(CO)(CO)CO
InChIKey: NTDBHCAAFJZJNO-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of recombinant full-length human N-terminal GST tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using L-kynurenine as substrate measured after 2 hrs in presence of NADPH by RapidFire mass spectrometric method
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 299.71, ALogP 2.51, HBA 5, HBD 1, PSA 81.67, QED 0.92
Compound (SMILES): CCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: OVFGHVHGCRRVCI-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 by ITC method
Measurement: Kd = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 419.49, ALogP 5.61, HBA 2, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): CNC(=O)c1nc(-c2nc(-c3cnn4ccccc34)c(C)nc2N)n(C)n1
InChIKey: NWNJWYZSDWLSRY-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)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 363.39, ALogP 0.84, HBA 9, HBD 2, PSA 128.91, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: IRWODQZCBZBXAS-MUEKUWCCSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH activity of human 20S proteasome using (Z)-LLE-bNA as substrate by fluorometric method
Measurement: IC50 = 34960 nM (pChEMBL 4.460000038146973)
Descriptors: MW 601.65, ALogP 5.68, HBA 5, HBD 4, PSA 125.4, QED 0.13
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CNC3)c2n1
InChIKey: SNZAMISUNWKHPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 411.03, ALogP 2.19, HBA 4, HBD 2, PSA 72.94, QED 0.75
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OCCCF)cc1
InChIKey: YKUDJZCTUGETGU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at recombinant human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition of CP55940-induced [35S]GTPgammaS binding preincubated for 1 hr followed by CP55940 addition and subsequent incubation with [35S]GTPgammaS measured after 30 mins by scintillation spectrometry
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 505.42, ALogP 6.02, HBA 5, HBD 1, PSA 59.39, QED 0.38
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(=O)NCc3ccco3)[nH]c3ccc(Cl)cc23)c1
InChIKey: LOVLCCUCCUBPNK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66 K103N mutant associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 499.98, ALogP 3.91, HBA 5, HBD 3, PSA 121.27, QED 0.36
Compound (SMILES): CCCCN1CCCN(CCCC)[C@@H](Cc2ccccc2)C1
InChIKey: JTYMBOGQCJHWSF-FQEVSTJZSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 302.51, ALogP 4.21, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Nc2ccc(CC(=O)NO)cc2)cc1
InChIKey: UFLWPWLZXLOCFD-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX-beta using LPC 18:0 as substrate by Amplex Red PLD assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 412.53, ALogP 4.66, HBA 4, HBD 3, PSA 87.66, QED 0.25
Compound (SMILES): CC1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)nn1
InChIKey: CEYPNEJNCVBNLW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 435.98, ALogP 3.02, HBA 6, HBD 0, PSA 69.64, QED 0.73
Compound (SMILES): COCCN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(-c5c(F)ccc(OC)c5F)ccc34)cc2)CC1
InChIKey: KDESKKDZZGVVFB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA based spectrophotometric analysis
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 521.57, ALogP 4.54, HBA 6, HBD 2, PSA 82.72, QED 0.35
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)cc1
InChIKey: ZONBMEAFHPAAOO-YTTGMZPUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 629.74, ALogP 6.72, HBA 6, HBD 5, PSA 138.34, QED 0.11
Compound (SMILES): N=C(N)c1ccc(C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCc3nn(CC(=O)O)cc3C2)cc1
InChIKey: ZQZLGBZLYCAJEL-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at integrin alpha2b beta3 receptor in human platelet-rich plasma assessed as inhibition of ADP-induced platelets aggregation by light transmittance agregometric analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 519.52, ALogP 1.09, HBA 8, HBD 4, PSA 197.54, QED 0.14
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSCCS)OC1=O
InChIKey: WEFWTSUXXXOIID-RQRZMCCBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal His/FLAG-tagged human HDAC1 expressed in baculovirus infected Sf9 insect cells using BPS HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 556.8, ALogP 3.08, HBA 10, HBD 3, PSA 109.75, QED 0.2
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc5cc(Cl)ccc5o4)C[C@@H]3C2)c1
InChIKey: ZPWKYAPCEXHFKK-IYBDPMFKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 448.91, ALogP 3.58, HBA 7, HBD 0, PSA 80.29, QED 0.48
Compound (SMILES): Cc1cc(C)n(CCOC2CC(=O)Nc3c2c(C)nn3-c2ncnc3nc[nH]c23)n1
InChIKey: RJSXROKSDZHIPI-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation in presence of 10 uM Zn2+ measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 407.44, ALogP 1.76, HBA 9, HBD 2, PSA 128.43, QED 0.52
Compound (SMILES): CNc1nccc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)n1
InChIKey: DFAVOQJDABJWRE-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 451.53, ALogP 2.05, HBA 8, HBD 2, PSA 107.89, QED 0.67
Compound (SMILES): CCCCc1ccc(OCC(=O)Nc2cccc(C(=O)OC)c2)cc1
InChIKey: XEDGRLJBPSBATA-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 = 9580 nM (pChEMBL 5.019999980926514)
Descriptors: MW 341.41, ALogP 3.83, HBA 4, HBD 1, PSA 64.63, QED 0.74
Compound (SMILES): O=C1CCc2cc3cc(c2N1CC1CC1)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3
InChIKey: CVYOHWBMGSIMET-AJLPNKGSSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cell reporter assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 551.05, ALogP 3.72, HBA 9, HBD 2, PSA 104.46, QED 0.48
Compound (SMILES): CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)O)C[C@H]12
InChIKey: GJXJKSOMEPGOLX-AJCWYYQCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 445.89, ALogP 1.35, HBA 9, HBD 4, PSA 133.39, QED 0.44
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1
InChIKey: NWNGVZPSPZEVFZ-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to human N-terminal MDMx (1 to 134 residues) expressed in Escherichia coli BL21 (DE3) after 15 mins in presence of 5-FAM-LTFEHYWAQLTS by FP assay
Measurement: Ki = 3150 nM (pChEMBL 5.5)
Descriptors: MW 480.33, ALogP 6.89, HBA 3, HBD 2, PSA 70.91, QED 0.29
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cc4ccccc4s3)o2)c1
InChIKey: IPHOJHHAZPKUQW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using substrate after 30 mins in presence of [gamma-33P]ATP by liquid scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 414.51, ALogP 5.1, HBA 7, HBD 1, PSA 81.43, QED 0.47
Compound (SMILES): CNCc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(C#N)c1F.Cl.Cl
InChIKey: NPBJYBQOEVKYGV-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human full-length nNOS expressed in Escherichia coli BL21(DE3) assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of calmodulin/10 uM H4B by hemoglobin capture assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 350.4, ALogP 3.43, HBA 5, HBD 2, PSA 83.96, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)C[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: BPIRVFVIWLUPCM-QGZVFWFLSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.42, ALogP 3.58, HBA 4, HBD 1, PSA 67.76, QED 0.86
Compound (SMILES): Cc1ccc2ccc(CN)cc2c1C1=C(c2cn(C)c3ccccc23)C(=O)NC1=O
InChIKey: LUTDJAQBHWESAA-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta1 (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 395.46, ALogP 3.67, HBA 4, HBD 2, PSA 77.12, QED 0.52
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIKey: ILRSWLQNSPFEMO-QGOAFFKASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 435.58, ALogP 3.85, HBA 8, HBD 1, PSA 77.49, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1ccc(Cl)cc1Cl
InChIKey: SHWOAWQBBNWILV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 481.4, ALogP 3.69, HBA 8, HBD 1, PSA 76.05, QED 0.63
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2ccn(-c3ccncc3)c2)c1
InChIKey: WSKWXKQNHFXDOD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 382.47, ALogP 4.41, HBA 4, HBD 2, PSA 58.95, QED 0.5
Compound (SMILES): O=C(NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1cccc(-c2cc(C(=O)c3ccccc3)cs2)c1
InChIKey: VNLXNZKBNFBWLX-DBBYQSBISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4 dye-based fluorescence assay
Measurement: EC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 656.77, ALogP 3.8, HBA 12, HBD 5, PSA 171.72, QED 0.09
Compound (SMILES): COc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)cc1
InChIKey: FCONXDBORGUWRW-XXBNENTESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 407.52, ALogP 3.43, HBA 6, HBD 3, PSA 107.67, QED 0.6
Compound (SMILES): Cc1ccc(C(CNC(=O)c2oc3ccccc3c2C)N2CCCC2)o1
InChIKey: CDXXEWXJVUQNIS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 352.43, ALogP 4.21, HBA 4, HBD 1, PSA 58.62, QED 0.75
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H]2NC[C@H]3CCCN3C2=O)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: YJYYPDUGRGWQNA-RYNIEOSLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by cell based assay
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 647.8, ALogP 2.24, HBA 7, HBD 4, PSA 148.15, QED 0.25
Compound (SMILES): Fc1ccc2c(cnn2-c2cncc(C(F)(F)F)c2)c1
InChIKey: GDPQZMCZGDFFAU-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1-8C7 expressed in Chinese hamster V79 cells using 11-deoxycortisol as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 281.21, ALogP 3.58, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): Cn1cc(-c2ccc(Nc3nn([C@H]4COCC[C@@H]4C#N)cc3C(N)=O)cc2)cn1
InChIKey: YAHGUPVIQAEPKI-KDOFPFPSSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 391.44, ALogP 2.23, HBA 8, HBD 2, PSA 123.78, QED 0.69
Compound (SMILES): CN1C(=O)[C@H](CCCc2ccccc2)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](Cc2cscn2)N(C)C(=O)[C@H]1Cc1ccccc1
InChIKey: KNPILRPNJNRSHD-XWLHOAQLSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 925.17, ALogP 4.68, HBA 9, HBD 2, PSA 165.22, QED 0.16
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cccc(OC)c3F)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: RASMRPARPWDHRL-DEOSSOPVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 602.72, ALogP 4.39, HBA 8, HBD 1, PSA 97.38, QED 0.43
Compound (SMILES): N#C/C(=N\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1cc(-c2ccccc2)on1
InChIKey: RUYGSYJDDNDDOC-MUFRIFMGSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant human full length EPAC1 assessed as inhibition of EPAC1-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 452.31, ALogP 5.55, HBA 6, HBD 1, PSA 91.28, QED 0.24
Compound (SMILES): COc1cc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)ccn1
InChIKey: MRHCNYZKAGKUJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Allosteric modulation of CB1 receptor in CD-1 mouse cerebellar membranes assessed as inhibition of CP55,940-induced [35S]GTPgammaS binding after 60 mins
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 353.81, ALogP 5.05, HBA 3, HBD 2, PSA 63.25, QED 0.69
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4ccc(F)cc4F)C3)c(N)c2c1C
InChIKey: FDCVZVUPZFMXCW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 389.43, ALogP 2.79, HBA 6, HBD 2, PSA 84.14, QED 0.72
Compound (SMILES): CCC(=O)Nc1cccc(Cl)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: JYYMOWRYLCJLSL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR2 (403 to 822 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.79, ALogP 6.13, HBA 7, HBD 2, PSA 94.6, QED 0.36
Compound (SMILES): CN(C)C(=O)c1cn(S(=O)(=O)c2cccc(/C=C/C(=O)NO)c2)c2ccccc12
InChIKey: FHSWKNWDBKVHSC-ZHACJKMWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal GST-tagged HDAC2 expressed in insect cells using RHKK(Ac) as substrate after 60 mins by fluorimetric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.45, ALogP 2.1, HBA 6, HBD 2, PSA 108.71, QED 0.38
Compound (SMILES): O=c1cc(-c2ccc(Br)cc2)oc2c1ccc1ccccc12
InChIKey: PGSRBEZTISAAKD-UHFFFAOYSA-N
Target: Carboxylic ester hydrolase (SINGLE PROTEIN), Sus scrofa
UniProt: A0A286ZKB1
Assay: Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as substrate after 5 mins in presence of sodium taurocholate by spectrophotometric method
Measurement: IC50 = 28.51 nM (pChEMBL 7.539999961853027)
Descriptors: MW 351.2, ALogP 5.38, HBA 2, HBD 0, PSA 30.21, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BBNQOJOJVRXODK-JTPPURIGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1035.17
Compound (SMILES): CN(C/C=C/c1ccc(C(F)F)cc1)Cc1ccc2c(c1)CCO2.Cl
InChIKey: OLWGHZZXRZAHAQ-SQQVDAMQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 3 mins at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 329.39, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)C(=O)O
InChIKey: PLOXCJNRUKJVPD-QBBOHKLWSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: The antioxidant activity of the synthesized benzofuran amidated derivative is evaluated by DPPH free radical scavenging experiment.: 12.1 Preparation of Reagents and Standard Solutions(1) Preparation of DPPH solution: accurately weigh the appropriate amount of DPPH, add MeOH and perform ultrasonic dissolution to prepare 10 mM stock solution, and store at −20° C. Dilute to 0.1 mM with MeOH before the experiment and store in the dark;(2) Preparation of the test drug: accurately weigh the appropriate amount of the test drug, dissolve it in MeOH to prepare a 10 m stock solution, and store at −20° C. in the dark. Use MeOH to dilute to different concentrations (0-100 mM) before the experiment.12.2 Steps(1) Add 100 μL of different concentrations of the sample solution to be tested onto a 96-well plate, add 100 μL of 0.1 mM DPPH, and use the same volume of MeOH as a blank control and Quercetin as a positive control; After shaking for 1 min at 37° C. on a microplate reader, place it in the dark for 30 min, and set up 3 replicate wells in parallel.(2) The absorbance is recorded with a microplate reader at a wavelength of 517 nm. Data processing: Data is processed by using Excel analysis and half-inhibitory concentration (IC50) is calculated by using GraphPad Prism 6.0.2.(3) As shown in Table 2, most of the aryl benzofuran derivatives have obvious antioxidant effects, and based on their structure it can be inferred that the phenolic hydroxy groups have an important influence on their ability to scavenge free radicals.
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 383.36, ALogP 2.82, HBA 6, HBD 5, PSA 140.23, QED 0.34
Compound (SMILES): O=C(NCC1CCCN(Cc2nc3ccccc3s2)C1)c1ccc2ccccc2c1
InChIKey: KTYMYKBCBUASMF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 415.56, ALogP 5.09, HBA 4, HBD 1, PSA 45.23, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N1CC2CC(Nc3ncnc(Nc4ccc(S(C)(=O)=O)cc4F)c3[N+](=O)[O-])C1C2
InChIKey: IQQVQWAMEFRNCG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP stimulation measured after 60 mins by TR-FRET assay
Measurement: EC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 522.56, ALogP 3.48, HBA 10, HBD 2, PSA 156.66, QED 0.43
Compound (SMILES): Cc1ccccc1Oc1ccc(N2CCC[C@H]2CC(=O)O)cc1
InChIKey: DGKRDKZTRUVURR-INIZCTEOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 311.38, ALogP 4.23, HBA 3, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: YWDSCNHCHFNYJE-QPLNMOKZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 992.19, ALogP -2.4, HBA 14, HBD 11, PSA 373.51, QED 0.07
Compound (SMILES): COc1ccc(Cn2ccc3nc(N)nc(NCc4cc(C)on4)c32)nc1OC
InChIKey: TZAKGYMSVWIROS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from human ERG
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 395.42, ALogP 2.38, HBA 10, HBD 2, PSA 126.14, QED 0.48
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN([C@H](C)c3ccccc3)CC2)c2cc(C)[nH]c2c1=O
InChIKey: WFCPQMAYBTUYAR-LJQANCHMSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged CECR2 expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.57, ALogP 4.12, HBA 4, HBD 1, PSA 61.34, QED 0.6
Compound (SMILES): Cn1c2ccc(-c3cccc4ccccc34)cc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: NNGMOXBLNUTJGC-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at mouse TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 572.73, ALogP 7.24, HBA 6, HBD 1, PSA 68.92, QED 0.17
Compound (SMILES): COc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)NC45CC6CC(CC(C6)C4)C5)n3)ccc2=O)cc1OC
InChIKey: GQVPWRCSKOKXLO-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing tBid assessed as reduction in apoptosis preincubated for 1 hr followed by doxycyclin addition to induce tBid protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 674.74, ALogP 5.03, HBA 9, HBD 1, PSA 129.48, QED 0.28
Compound (SMILES): CNCCOCc1ccc(C#Cc2ccc3c(c2)CC[C@@H]3N[C@H](C(=O)NO)[C@@H](C)O)cc1
InChIKey: PTDPFMDKYKJKDG-CQLNOVPUSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 437.54, ALogP 1.65, HBA 6, HBD 5, PSA 102.85, QED 0.18
Compound (SMILES): Nc1nc(N)c2c(OCC3CCN(CC(F)(F)F)CC3)cccc2n1
InChIKey: OKOIUZSRDPYZNT-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of recombinant flag-tagged DcpS (unknown origin) decapping activity assessed as reduction in hydrolysis of m7GpppG to m7G using unlabeled cap structure as substrate after 30 secs by PEI cellulose thin-layer chromatographic assay
Measurement: IC50 = 23.35 nM (pChEMBL 7.630000114440918)
Descriptors: MW 355.36, ALogP 2.45, HBA 6, HBD 2, PSA 90.29, QED 0.88
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)c1
InChIKey: PPJOGRKQEBFCCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 413.52, ALogP 3.68, HBA 3, HBD 2, PSA 65.2, QED 0.65
Compound (SMILES): CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1ccccc1
InChIKey: ZMFNSXJIWLJITC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 428.51, ALogP 4, HBA 6, HBD 1, PSA 86.63, QED 0.59
Compound (SMILES): O=C(N[C@H](c1ccccc1)C(F)(F)F)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)ccc12
InChIKey: FUHCAYVWSQVEIJ-MGBGTMOVSA-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 HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 733.6, ALogP 9.17, HBA 4, HBD 1, PSA 48.47, QED 0.19
Compound (SMILES): COc1ccc(Cn2cnc3sc4c(c3c2=O)CCC(NC2CCCC2)C4)c2ccccc12
InChIKey: VNYNNOWTPOEWDU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 13830 nM (pChEMBL 4.860000133514404)
Descriptors: MW 459.62, ALogP 5.06, HBA 6, HBD 1, PSA 56.15, QED 0.45
Compound (SMILES): NC(=O)c1cnc2c(SSc3cccc4cc(C(N)=O)cnc34)cccc2c1
InChIKey: PYKBGJHTBCZDGQ-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 406.49, ALogP 3.78, HBA 6, HBD 2, PSA 111.96, QED 0.49
Compound (SMILES): CCCCCCCc1cccc(CC[C@@H]2OC[C@@H](N)[C@@H]2O)c1
InChIKey: MVRQVIKAUXNSBA-QYZOEREBSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK2 (1 to 618 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 305.46, ALogP 3.22, HBA 3, HBD 2, PSA 55.48, QED 0.69
Compound (SMILES): FC(F)(F)CNc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2)nc2ccoc12
InChIKey: WHFIWINTCCNYQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in human Ramos B cells assessed as decrease in intracellular calcium flux measured for 3.5 mins by calcium-5 dye based FLIPR assay
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 427.81, ALogP 4.43, HBA 7, HBD 2, PSA 75.45, QED 0.62
Compound (SMILES): CC(=O)N1C[C@@H](S(=O)(=O)c2ccc(OCc3cc(C)nc4c3CCCC4)cc2)C[C@H]1C(=O)NO
InChIKey: BRQTUHSEKFOXBN-REWPJTCUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in NHEK assessed as reduction in LPS/TPA-stimulated TNFalpha production preincubated for 1 hr followed by LPS/TPA stimulation for 24 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.58, ALogP 2.12, HBA 7, HBD 2, PSA 125.9, QED 0.47
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(C)cc3)nc12
InChIKey: IKGJJGHJMYEUFB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level pretreated for 15 mins followed by agonist addition for 30 mins and subsequent forskolin stimulation measured after 30 mins
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 441.55, ALogP 4.25, HBA 7, HBD 1, PSA 72.92, QED 0.62
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: ZYDSDRZMIWGATN-JKSUJKDBSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 414.95, ALogP 4.07, HBA 8, HBD 4, PSA 119.7, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc(F)cc2)c1
InChIKey: XVGAWVMMVIOVSW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.79, ALogP 5.79, HBA 1, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): O=c1ccc(-c2cc(C[C@]3(O)CC[C@@H](Cc4ccc(Cl)cc4)CC3)no2)c[nH]1
InChIKey: BSUQWSWGPSJBIV-MIRVZWSXSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B expressed in Hek293 cells co-expressing mouse NR1 assessed as inhibition of glutamic acid/glycine-induced intracellular Ca2+ levels measured after 1 day post induction by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 398.89, ALogP 4.39, HBA 4, HBD 2, PSA 79.12, QED 0.67
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(N2CCCC(F)C2)cc1
InChIKey: DVYZBWLGGLTXET-GPIXMLASSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 491.51, ALogP 4.72, HBA 3, HBD 0, PSA 43.86, QED 0.53