lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1nc(-c2cccc3ncccc23)cc1-c1cccnn1
InChIKey: IBJNLMZECJNSLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 3.58, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): CCCNc1nc(NCCc2ccc(OC)c(OC)c2)c2ccccc2n1
InChIKey: POBOHPBOMIXXMU-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) aggregation expressed in Escherichia coli measured over 24 hrs by ThT-based fluorescence spectroscopic method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 366.47, ALogP 4.12, HBA 6, HBD 2, PSA 68.3, QED 0.59
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2O
InChIKey: FPVHORFNDSKMPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) after 10 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 424.57, ALogP 2.96, HBA 7, HBD 1, PSA 61.6, QED 0.7
Compound (SMILES): CO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: JIEFHNBYMOMHOJ-IBESPKCESA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 377.44, ALogP 1.7, HBA 5, HBD 0, PSA 54.37, QED 0.55
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCc1ccccc1O.Cl
InChIKey: OBNPFXVCHZECQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 301.36, ALogP 3.43, HBA 3, HBD 2, PSA 41.49, QED 0.86
Compound (SMILES): Cc1cnc(-c2cc(F)ccc2F)cc1Nc1ccnc2cn[nH]c12
InChIKey: XGYKDWXVWCPZML-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Calu6 cells assessed as reduction in Smad2/3 phosphorylation
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 337.33, ALogP 4.35, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(C(=O)NC2CCCCC2)CC4)cn1
InChIKey: ZZVZJSLTQPSCKR-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta/p85alpha (unknown origin) using PIP2 as substrate by HTRF assay
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 477.57, ALogP 2.01, HBA 9, HBD 2, PSA 126.8, QED 0.59
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3Cl)CC2)nc2ccsc12
InChIKey: SEILGWCXQYFGGK-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 530.1, ALogP 7.37, HBA 7, HBD 1, PSA 74.07, QED 0.25
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5ccc(Cl)cc5F)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: OQGPQUZUXZJICZ-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3A receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 4.67 nM (pChEMBL 8.329999923706055)
Descriptors: MW 475.87, ALogP 1.23, HBA 12, HBD 3, PSA 148.92, QED 0.37
Compound (SMILES): COc1cc2c(ccc(=O)n2C)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: NCCGOWLXEQZIMX-UHFFFAOYSA-N
Target: Bromodomain and PHD finger-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULD4
Assay: Inhibition of human BRPF3 (588 to 701 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 369.4, ALogP 2.22, HBA 6, HBD 1, PSA 101.19, QED 0.76
Compound (SMILES): O=C(O)C[C@@H]1C[C@H]2CN1c1cc(n3ncc(Cl)c3n1)Nc1cc3c(c(c1)OC/C=C/CO2)N(CC1CC(F)(F)C1)C(=O)CC3
InChIKey: IYJZPSSUGKQBIM-AJLPNKGSSA-N
Target: Zinc finger and BTB domain-containing protein 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05516
Assay: Inhibition of GAL4 DNA binding domain fused PLZF BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cell reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 629.06, ALogP 4.84, HBA 9, HBD 2, PSA 121.53, QED 0.39
Compound (SMILES): N#Cc1ccc2c(c1)[nH]c(=O)n2[C@H]1CC[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)CC1
InChIKey: WWHQDFWSNZBQOK-IYARVYRRSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (873 to 1162 residues) assessed as reduction in NAD+ consumption by fluorescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 496.96, ALogP 4.79, HBA 8, HBD 1, PSA 118.07, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NVDGFOWDLBIVFD-ASDGIDEWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as inhibition of NDP-MSH induced-cAMP accumulation after 2 hrs by alpha screen assay
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 791.7, ALogP -0.95, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): COc1ccc(CN(CC(=O)N2CCC3(CC2)CNC3)c2ccc(C#N)cc2)cc1F
InChIKey: RHEGUOJDLZUPSO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 32 nM (pChEMBL 7.5)
Descriptors: MW 422.5, ALogP 2.92, HBA 5, HBD 1, PSA 68.6, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: AZZPSHJAAYDOGZ-XPBRTVITSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHOK1 cells assessed as induction of beta-galactosidase-tagged beta-arrestin2 recruitment incubated for 90 mins by PathHunter enzyme complementation assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 3420.79
Compound (SMILES): c1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1
InChIKey: YKSCVNZMDCSLTN-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.31, ALogP 0.74, HBA 6, HBD 1, PSA 62.64, QED 0.81
Compound (SMILES): O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIKey: PLFWTSTZSDJCFU-KGVSQERTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation (unknown origin)
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 404.44, ALogP 5.87, HBA 5, HBD 3, PSA 86.99, QED 0.36
Compound (SMILES): CNS(=O)(=O)c1sc(N(CCN(C)C)C(=O)Cc2ccc(-c3ccccc3)cc2)nc1C
InChIKey: VAURUZXRHVVODA-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human Carbonic anhydrase 5A assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 472.64, ALogP 3.16, HBA 6, HBD 1, PSA 82.61, QED 0.52
Compound (SMILES): Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: RUZXXRYUPQCFAF-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of RLI incubated for 30 mins followed by RLI addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 489.39, ALogP 3.69, HBA 8, HBD 1, PSA 94.7, QED 0.42
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc(CN(C)C)c4)cc3)c12
InChIKey: WNAYWTJVYWUEIH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 4608 nM (pChEMBL 5.340000152587891)
Descriptors: MW 400.49, ALogP 4.64, HBA 4, HBD 3, PSA 85.94, QED 0.46
Compound (SMILES): O=C(CCCC(CCC(=O)Nc1ccccc1)Cc1ccccc1)NO
InChIKey: QANFVEVZXYUNSY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) by ELISA-based assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 354.45, ALogP 3.94, HBA 3, HBD 3, PSA 78.43, QED 0.45
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)N(C)CCN(C)C)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DHRXCOGECYNVFA-ZOROSQJXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Human SGLT1 Inhibition Assay: Human sodium/glucose co-transporter type 1 (SGLT1; accession number NP_000334; GI: 4507031) was cloned into pIRESpuro2 vector for mammalian expression (construct: HA-SGLT1-pIRESpuro2). HEK293 cells were transfected with the human HA-SGLT1-pIRESpuro2 vector and the bulk stable cell line was selected in presence of 0.5 μg/mL of puromycin. Human HA-SGLT1 cells were maintained in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin. The HEK293 cells expressing the human HA-SGLT1 were seeded in 384 well plates (30,000 cells/well) in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin, then incubated overnight at 37 C, 5% CO2. Cells were then washed with uptake buffer (140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 5 mM Tris, 1 mg/mL bovine serum albumin (BSA), pH 7.3). Twenty microliters of uptake buffer with or without testing compounds were added to the cells. Then, 20 microliters of uptake buffer containing 14C-AMG (100 nCi) were also added to cells. The cell plates were incubated at 37° C., 5% CO2 for 1-2 hours. After washing the cells with uptake buffer, scintillation fluid was added (40 microliters/well) and 14C-AMG uptake was measured by counting radioactivity using a scintillation coulter (TopCoulter NXT; Packard Instruments).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 615.84, ALogP 2.67, HBA 8, HBD 4, PSA 122.57, QED 0.27
Compound (SMILES): Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1nc(Cl)nc2ccccc12
InChIKey: MUCGSGOMAYJYJQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl in human HeLa cells assessed as reduction in AKT phosphorylation at Ser 473 residues pre-incubated for 1 hr before preclustered anti-Axl antibody stimulation by Western blot analysis
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 450.93, ALogP 3.66, HBA 9, HBD 2, PSA 107.01, QED 0.41
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIKey: IFPHRQQBRZZIOQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human A2058 cells assessed as reduction in phosphorylation of S6 at ser235/236 residues after 1 hr by in-cell Western method
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 412.38, ALogP 0.6, HBA 10, HBD 1, PSA 115.41, QED 0.77
Compound (SMILES): COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(CC2CCOCC2)CC4)cc1
InChIKey: BQOIGGMSKKKZRK-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of full length GST-tagged PDE1B (unknown origin) assessed as decrease in FAM-cAMP hydrolysis preincubated for 5 mins followed by FAM-cAMP addition measured after 30 mins by IMAP assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 465.58, ALogP 2.95, HBA 9, HBD 0, PSA 73.89, QED 0.45
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H](O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: XATLHNQIRONEBQ-AIPFBEDTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of full-length mouse 11beta-HSD2 expressed in HEK293 microsomal fraction using [3H]cortisone as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.58, ALogP 4.32, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCOCC3)cn2)ncc1F
InChIKey: ULIMVSSEPMLVHV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 455.56, ALogP 4.38, HBA 9, HBD 2, PSA 88.09, QED 0.57
Compound (SMILES): CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(NC(C)=O)c4)n3n2)c1
InChIKey: WEQRXDXDFLBIDK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 400.44, ALogP 4.06, HBA 6, HBD 3, PSA 100.42, QED 0.47
Compound (SMILES): C[S+]([O-])c1sc(C(N)=O)c2c1-c1sncc1CC2
InChIKey: NMHAFVCOKUEFMB-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK8/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 298.41, ALogP 1.81, HBA 5, HBD 1, PSA 79.04, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccncn4)cc(=O)n3C)[C@H](C)C2)cc1
InChIKey: LRFMLEVOFMOWPS-MRXNPFEDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 440.53, ALogP 1.45, HBA 8, HBD 0, PSA 101.29, QED 0.61
Compound (SMILES): Cl.O=C(O)c1ccccc1O[C@@H]1CN[C@H](C(=O)O)C1
InChIKey: BJTDKEZUWJPODY-KUSKTZOESA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]kainic acid from eGFP-fused recombinant rat full length GluK3 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 251.24, ALogP 0.58, HBA 4, HBD 3, PSA 95.86, QED 0.72
Compound (SMILES): Cc1nc(N(C)C2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: VSTBDMYJXAWENH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 1801 nM (pChEMBL 5.739999771118164)
Descriptors: MW 450.62, ALogP 3.84, HBA 9, HBD 2, PSA 82.1, QED 0.59
Compound (SMILES): Clc1ccc(-c2nnc(Cc3nc4ccc(Cl)cc4[nH]3)o2)c(Cl)c1
InChIKey: UBEVQYMSHABHOM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 45081.67 nM (pChEMBL 4.349999904632568)
Descriptors: MW 379.63, ALogP 5.16, HBA 4, HBD 1, PSA 67.6, QED 0.53
Compound (SMILES): O=C(CC1(c2ccc(F)cc2)C2CC3CC1CC(F)(C3)C2)N1CC(O)C1
InChIKey: UGAALVJGAGISCH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 361.43, ALogP 3.2, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): Cc1ccc(-n2nc(C)c3cnc(-c4ccc([C@H]5C[C@@H]5C(=O)O)cc4)cc32)cc1
InChIKey: NOQAZVKRASANGW-UXHICEINSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMA4
Assay: Agonist activity at mouse GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 383.45, ALogP 4.89, HBA 4, HBD 1, PSA 68.01, QED 0.54
Compound (SMILES): CNC(=O)c1nc(-c2nc(-c3cnc4ccccn34)cnc2N)n(C)n1
InChIKey: YAQFEFFLEBSTDD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in PTEN-deficient human MDA-MB-468 cells assessed as reduction in AKT phosphorylation at Ser473
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 349.36, ALogP 0.53, HBA 9, HBD 2, PSA 128.91, QED 0.55
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OCc2ccccc2)cc1
InChIKey: NEDNEEPZMHBIAC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scintillation spectrometry
Measurement: Ki = 6.28 nM (pChEMBL 8.199999809265137)
Descriptors: MW 535.48, ALogP 6.86, HBA 5, HBD 1, PSA 59.39, QED 0.28
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2[N+](=O)[O-])CC1)c1ccc(Cl)cc1Cl
InChIKey: LOGUQXGSUQJNAE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD5
Assay: Inhibition of human GAT2 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.29, ALogP 4.3, HBA 4, HBD 1, PSA 75.48, QED 0.59
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)[C@@H](O)C(C)(C)C)c2C(N)=O)C(C)(C)O1
InChIKey: KNTAYNIZCOGUCX-LLVKDONJSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 10 mins in presence of forskolin measured for 7 secs by YFP halide assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 368.5, ALogP 2.78, HBA 5, HBD 3, PSA 101.65, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCCCCC(=O)Nc2ccc(F)cc2N)cc1
InChIKey: CTRDRSAJXJQHFW-NDEPHWFRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 559.64, ALogP 4.55, HBA 5, HBD 5, PSA 138.34, QED 0.12
Compound (SMILES): OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(F)c(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3ccc(F)c(F)c3)nn2)[C@H]1O
InChIKey: HTECVDNTYQJQOS-MQFIMZJJSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin 3 C-terminal domain expressed in Escherichia coli BL21(DE3) by competitive isothermal titration calorimetric analysis
Measurement: Kd = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 716.69, ALogP 0.8, HBA 16, HBD 6, PSA 201.26, QED 0.1
Compound (SMILES): COc1nccc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)n1
InChIKey: OWPIIGLZPMUHEG-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Qpatch electrophysiology method
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 452.51, ALogP 2.02, HBA 8, HBD 1, PSA 105.09, QED 0.69
Compound (SMILES): O=C(c1ccoc1)N1C[C@H]2CC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21
InChIKey: LVZCCIOSHNXKHJ-FHRHOYQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human recombinant DOR expressed in CHO cell membranes
Measurement: Ki = 0.313 nM (pChEMBL 9.5)
Descriptors: MW 444.58, ALogP 4.2, HBA 4, HBD 1, PSA 56.92, QED 0.77
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2cc(F)cnc2Oc2ccc(F)cc2)cc1
InChIKey: MKVAIHBXTDOGGX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 384.34, ALogP 3.78, HBA 4, HBD 2, PSA 88.52, QED 0.68
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1ccc(C#N)cc1OC)cc(C)c(=O)n2C
InChIKey: LQDXWIYREJVTTB-UHFFFAOYSA-N
Target: Bromodomain and PHD finger-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULD4
Assay: Inhibition of human BRPF3 (588 to 701 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 413.46, ALogP 2.54, HBA 7, HBD 1, PSA 110.42, QED 0.69
Compound (SMILES): CN1C(=O)C2CN(Cc3c2c2ccccc2n3Cc2ccc(C(=O)O)cc2)C1=O
InChIKey: BKQLSORTDOFKMX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal GST-tagged HDAC2 expressed in baculovirus-infected insect cells using RHKK(Ac)AMC as substrate after 60 mins by fluorimeter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.41, ALogP 2.88, HBA 4, HBD 1, PSA 82.85, QED 0.75
Compound (SMILES): C[N+](C)(C)C1CCc2cccc(O)c2C1.[I-]
InChIKey: YPMZIFBFKLRCDI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M3 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 206.31, ALogP 1.96, HBA 1, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): C=CC(=O)Nc1cc(C(F)(F)F)cc(Cl)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: XCWDMSLMMNJXMA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR3 (399 to 806 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 577.77, ALogP 6.92, HBA 7, HBD 2, PSA 94.6, QED 0.27
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2nnn(CC(F)F)n2)CC1
InChIKey: YDJMKEIHCDSIFC-PPJWLVRDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Activity at human beta2 adrenergic receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 525.6, ALogP 2.29, HBA 8, HBD 2, PSA 99.41, QED 0.44
Compound (SMILES): O=C(NCCc1nccs1)c1ccc2c(SSc3cccc4nc(C(=O)NCCc5nccs5)ccc34)cccc2n1
InChIKey: ZZWWQLNFHHEYRR-UHFFFAOYSA-N
Target: STAM-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: O95630
Assay: Inhibition of AMSH (unknown origin) using DiUbK63TAMRA as substrate by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 628.83, ALogP 6.44, HBA 10, HBD 2, PSA 109.76, QED 0.16
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2nc(-c3ccc(F)cc3)c3c(N)ncnc32)C1
InChIKey: VNDXRZGCISXGHY-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.42, ALogP 2.79, HBA 6, HBD 1, PSA 89.93, QED 0.77
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C(c1ccc(C)cc1)C1=C(CN(CCc3ccc(OC)cc3)C1=O)N2
InChIKey: MWNUDTXWOMXGKW-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BI-BODIPY binding to BRDT bromodomain 1 (29 to 134 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 472.55, ALogP 2.77, HBA 6, HBD 2, PSA 96.43, QED 0.58
Compound (SMILES): COc1c(Br)cc2cc(-c3nnn[nH]3)c(=O)oc2c1Br
InChIKey: NAGQXCSFWPAMNH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as induction of cell desensitization to 1 uM zaprinast preincubated for 1 hr followed by zaprinast stimulation measured after 8 minutes by DMR assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 402, ALogP 2.51, HBA 6, HBD 1, PSA 93.9, QED 0.66
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NCc4ccc5ccccc5c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IYLDAMOUTMJQCF-RQXXJAGISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PLA from human adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation analyzer
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 497.42
Compound (SMILES): CNC(=O)c1cnc2c(SSc3cccc4cc(C(=O)NC)cnc34)cccc2c1
InChIKey: QNMAPJPZQPPOIL-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in beta5 inhibitor MG132 pretreated human HeLa cells expressing UbG76V-GFP assessed as reduction in UbG76V-GFP degradation rate by fluorescence microscopic method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 434.55, ALogP 4.3, HBA 6, HBD 2, PSA 83.98, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)NCCOc1ccc2ccc(=O)oc2c1
InChIKey: MAYQUXWUTAAHEK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 483.35, ALogP 5.58, HBA 5, HBD 2, PSA 80.57, QED 0.25
Compound (SMILES): c1ccc(CN2CCN(CCCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: UGAQHSLUTOWRKV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 466.63, ALogP 4.45, HBA 6, HBD 0, PSA 50.08, QED 0.32
Compound (SMILES): CNC(=O)Cn1ncc2nccc(Nc3cc(-c4cc(C)ccc4F)ncc3C)c21
InChIKey: QCWDLALWOCJZPV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Calu6 cells assessed as reduction in Smad2/3 phosphorylation
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.45, ALogP 3.74, HBA 6, HBD 2, PSA 84.73, QED 0.53
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)C1
InChIKey: QDLVDDNIYQVRGN-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 388.44, ALogP 2.3, HBA 7, HBD 2, PSA 118.61, QED 0.52
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2cccc(O)c2)CC2CC2)c1
InChIKey: ZCIUDTXQLWEQBO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 311.43, ALogP 3.6, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): CCOC(=O)[C@@H]1C[C@@H]1Cc1cc(OC)c(OC)cc1Br
InChIKey: CLCFASDATULIBW-GXSJLCMTSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow CO2 hydration method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 343.22, ALogP 3.21, HBA 4, HBD 0, PSA 44.76, QED 0.74
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN3CCC[C@@H]3CO)[nH]c(=O)c2s1.Cl.Cl
InChIKey: CARYBGYBVWIMBK-YQFADDPSSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK1 catalytic domain (1 to 477 residues) expressed in baculovirus expression system using Biotin-STK2 as substrate pretreated for 5 mins followed by ATP addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 345.43, ALogP 1.64, HBA 6, HBD 3, PSA 97.9, QED 0.67
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5cccc(Cl)c5)ncnc43)C2)n1
InChIKey: GGRVRRFOVWKWMD-HDICACEKSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/CyclinB
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 447.93, ALogP 3.93, HBA 7, HBD 2, PSA 97.62, QED 0.46
Compound (SMILES): Cc1cc(COc2ccc(CCC(=O)O)cc2C)cc(Oc2ccccc2)c1
InChIKey: OFTSPBHNJHDPAO-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 376.45, ALogP 5.69, HBA 3, HBD 1, PSA 55.76, QED 0.55
Compound (SMILES): O=C1CCc2ccc(OCCCCCN3CCCCC3)cc2N1
InChIKey: CKHSPSSFBYYIBO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of 5% rat cortex homogenate AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 316.45, ALogP 3.61, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CCC(C)Oc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc2[nH]cnc12
InChIKey: LSJIMMQWBYSNTG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length C-terminal His6-tagged Cdk9/human full-length Cyclin T expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 362.42, ALogP 1.92, HBA 7, HBD 3, PSA 135.88, QED 0.61
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4ccc(Cl)cc4)cc(-c4ccc([N+](=O)[O-])cc4)c3c(=O)n12
InChIKey: LTVDAIYNTVRBTA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human membrane-associated carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 646.04, ALogP 4.15, HBA 12, HBD 1, PSA 194.68, QED 0.15
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: SNAYXDOVMOAFKT-TVSGBURXSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1b receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 965.17, ALogP -2.43, HBA 14, HBD 11, PSA 350.65, QED 0.08
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc(S(C)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: VBDWPMSMXRIPGD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 561.73, ALogP 5.89, HBA 9, HBD 2, PSA 117, QED 0.27
Compound (SMILES): [2H]C1([2H])OC(N)=N[C@]12c1cc(-c3cncnc3)ccc1C[C@]21CC[C@@H](OC)[C@H](C)C1
InChIKey: LNZBKHMXPFCMOB-OCTYJMGUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells assessed as decrease in sAPP-beta release after 16 to 17 hrs
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 378.48, ALogP 3.06, HBA 6, HBD 1, PSA 82.62, QED 0.87
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCc1sccc1OC.Cl
InChIKey: CTMROLREBABUQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 321.42, ALogP 3.8, HBA 4, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2CCC[C@@]3(OCc2ccccc2)[C@H]1C5
InChIKey: RDZUOGAZZXZDPY-WNXIRNOKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-HS665 from recombinant human KOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 377.48, ALogP 3.79, HBA 4, HBD 1, PSA 41.93, QED 0.88
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4occc34)cc2)CC1
InChIKey: OVSVIUOGHPWXNH-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 432.49, ALogP 2.69, HBA 8, HBD 3, PSA 115.21, QED 0.43
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccc(-c2ccccc2)cc1
InChIKey: ANCQWHLMXBDLTA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor-short expressed in CHO-K1 cells assessed as reduction in adenylyl cyclase activator NKH 477 induced cAMP accumulation preincubated for 10 mins followed by NKH 477 addition by HTRF assay
Measurement: EC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 484.43, ALogP 5.96, HBA 4, HBD 1, PSA 44.81, QED 0.42
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc2[nH]c(=O)n(O)c(=O)c2c1
InChIKey: MAMJJUJHDIXUHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.31, ALogP 1.25, HBA 5, HBD 4, PSA 116.22, QED 0.54
Compound (SMILES): NC(=O)C[C@H](N)C(=O)N1CCC(Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(O)cc2O)C3)CC1
InChIKey: UDNJJABYGHGSGZ-IBGZPJMESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Inhibition of recombinant human PDK3 in presence of E1 protein incubated for 10 mins by titration assay
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 503.58, ALogP 0.41, HBA 8, HBD 5, PSA 179.29, QED 0.36
Compound (SMILES): CC(C)Oc1ccc2[nH]nc(-c3ccnc(N4C[C@@H](F)[C@H](F)C4)c3)c2c1
InChIKey: PMQVEEZRJCKTIY-HZPDHXFCSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus using fluorescein-ERM as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr in presence of 5 mM ATP by TR-FRET assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 358.39, ALogP 3.91, HBA 4, HBD 1, PSA 54.04, QED 0.77
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)CN3CCCC4=C3C(=O)N(C3CC3)C4=O)nn2)cn1
InChIKey: AWFKDFGAFDJYLS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.46, ALogP 1.67, HBA 7, HBD 1, PSA 108.39, QED 0.74
Compound (SMILES): Clc1ccc(-c2nnc(Cc3nc4ccccc4[nH]3)o2)cc1
InChIKey: SKURHCCLIBABGC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 80.91 nM (pChEMBL 7.090000152587891)
Descriptors: MW 310.74, ALogP 3.86, HBA 4, HBD 1, PSA 67.6, QED 0.62
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1
InChIKey: VJFMIBISXQANRG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 478.67, ALogP 4.54, HBA 9, HBD 2, PSA 82.1, QED 0.49
Compound (SMILES): Nc1n[nH]c(N2CCC(CNC(=O)c3ccc(Br)cc3)CC2)n1
InChIKey: MVOJJFRTLALKAJ-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\"\"-triacetylchitotrioside as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 379.26, ALogP 1.8, HBA 5, HBD 3, PSA 99.93, QED 0.75
Compound (SMILES): COc1cccc2c1CC(C[N+](C)(C)C)CC2.O=C[O-]
InChIKey: DJNXGMBYFGFMQT-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M3 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 234.36, ALogP 2.51, HBA 1, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): CNCCCc1cccc(CCc2cc(C)cc(N)n2)c1
InChIKey: CUTMJYPBBFYFJH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 3614 nM (pChEMBL 5.440000057220459)
Descriptors: MW 283.42, ALogP 2.91, HBA 3, HBD 2, PSA 50.94, QED 0.77
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CNCCO)cc2)c1
InChIKey: YBBIVPIUIQVWRS-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SPHK2 (unknown origin) by FITC-based caliper assay
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 425.55, ALogP 3.63, HBA 5, HBD 2, PSA 75.63, QED 0.49
Compound (SMILES): Cc1cn(-c2cccc3ccccc23)cc1C(=O)N1CCC(CO)CC1
InChIKey: OMVGYHOHWPHOAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.45, ALogP 3.78, HBA 3, HBD 1, PSA 45.47, QED 0.78
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)CCC(F)(F)F)C1
InChIKey: VUOSLPBNXHPSJG-AOOOYVTPSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFNalpha addition measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 377.39, ALogP 1.8, HBA 5, HBD 2, PSA 90.98, QED 0.8
Compound (SMILES): COc1cccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(CC(C)C)c(=O)[nH]c3=O)N2)c1
InChIKey: WUSQUKNNIKUUSM-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in TREx293 cells co-expressing cAMP sensitive luciferase assessed as inhibition of GLP1 (7 to 36 residues) amide-induced cAMP accumulation after 90 mins by GloSensor cAMP assay
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 464.37, ALogP 3.39, HBA 6, HBD 2, PSA 88.48, QED 0.68
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1
InChIKey: KLUDLGFSALZPCS-NDEPHWFRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (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 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 541.65, ALogP 4.42, HBA 5, HBD 5, PSA 138.34, QED 0.13
Compound (SMILES): COc1ccc(OCC2c3ccc(N(C)C(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: KAMIAEQTOQDAMU-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 479.02, ALogP 6.01, HBA 4, HBD 0, PSA 42.01, QED 0.42
Compound (SMILES): Cc1nc(COc2cc(C(=O)N3CCC[C@@H](N)C3)nn2-c2ccc(C#N)cc2)no1
InChIKey: BINMIFARNCTJDS-OAHLLOKOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as upregulation of CD86 levels by ELISA
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 407.43, ALogP 1.58, HBA 9, HBD 1, PSA 136.09, QED 0.67
Compound (SMILES): NS(=O)(=O)c1cccc(-n2c(S)nc3c(Cl)cccc3c2=O)c1
InChIKey: LRUDOCFWLJYLRG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 367.84, ALogP 1.98, HBA 6, HBD 2, PSA 95.05, QED 0.53
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: GZAPESRDDBKQIW-NRVYVHGTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as increase in forskolin-induced cAMP accumulation preincubated for 2 hrs followed by biotinylated cAMP addition and subsequent incubation for 2 hrs by AlphaScreen assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 869, ALogP -1.47, HBA 9, HBD 10, PSA 306.9, QED 0.06
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2=O
InChIKey: QZEQIKIXOMIHER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) after 10 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 422.55, ALogP 3.11, HBA 7, HBD 0, PSA 58.44, QED 0.65
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCCN(C)C)c(C)c1
InChIKey: PVNDGPVAGMGTLC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at CMX-GAL4N fused human ERalpha expressed in HEK293 cells assessed as reduction in E2 induced response by luciferase reporter gene assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 383.58, ALogP 5.84, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc([N+](=O)[O-])cc43)S2)cc1
InChIKey: JIEXAWZNKMHLBP-NXVVXOECSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 473.49, ALogP 1.37, HBA 8, HBD 3, PSA 173.86, QED 0.33
Compound (SMILES): C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3ccccc3Cl)cc3cnc(NCCCCN(CC)CC)nc32)cc1
InChIKey: HTCPNTMZIFPYSY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 573.14, ALogP 6.01, HBA 7, HBD 2, PSA 92.15, QED 0.14
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccs4)ccc3F)cc1CC2
InChIKey: FJESFDXNJMFUKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK in human whole blood assessed as reduction in TNF-alpha release after 10 mins by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 598.7, ALogP 5.27, HBA 7, HBD 3, PSA 99.77, QED 0.26
Compound (SMILES): O=C(NCCO)c1cnn2c(O)cc(-c3ccccc3)nc12
InChIKey: PKCQPXUFOPVMKX-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS (2 to 522 residues) expressed in Sf9 insect cells assessed as reduction in cGAMP level using ISD DNA as substrate in presence of ATP and GTP incubated for 1 hr followed by Cy5-labeled cGAMP addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 298.3, ALogP 0.82, HBA 6, HBD 3, PSA 99.75, QED 0.66