lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1cccc(CO[C@H]2CCCN(Cc3cn4ccccc4n3)C2)c1
InChIKey: RUPTUEPITWFDIS-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 339.41, ALogP 3.65, HBA 4, HBD 0, PSA 29.77, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c([N+](=O)O)c1
InChIKey: BCCQMJKYERFZPB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-histidine tagged human IDO1 (12 to 403 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 57960 nM (pChEMBL 4.239999771118164)
Descriptors: MW 415.37, ALogP 3.4, HBA 5, HBD 3, PSA 115.16, QED 0.55
Compound (SMILES): CCCCc1nc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: LGHQJOINPWCINO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) expressed in human HEK293 cells
Measurement: IC50 = 65.58 nM (pChEMBL 7.179999828338623)
Descriptors: MW 606.21, ALogP 9.22, HBA 5, HBD 1, PSA 69.87, QED 0.14
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(N4CCOCC4)cn3)c21
InChIKey: KLZVSYSRODCTRH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human PBMC assessed as inhibition of IL-12-stimulated phosphorylation of STAT4 measured by immunoblotting method
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 423.42, ALogP 3.25, HBA 6, HBD 2, PSA 79.38, QED 0.67
Compound (SMILES): O=C1O[C@]2(CCN(C(=O)C3(c4ccc(-c5ccccn5)cc4)CC3)C2)c2ccccc21
InChIKey: CYCOBCCRDVVLRR-SANMLTNESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human11beta-HSD1 in human PBMC cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 410.47, ALogP 4.08, HBA 4, HBD 0, PSA 59.5, QED 0.61
Compound (SMILES): Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Br)cc5)C4)nn3)nc2s1
InChIKey: ZFTWKPRQHPMJAA-WFASDCNBSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 178.39 nM (pChEMBL 6.75)
Descriptors: MW 485.37, ALogP 2.84, HBA 9, HBD 3, PSA 123.64, QED 0.41
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2cnccn2)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: MCBFSRQOANRJLL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by mobility shift assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 551.66, ALogP 4.43, HBA 10, HBD 2, PSA 113.33, QED 0.26
Compound (SMILES): O=C1C(Nc2cc(F)cc(Cl)c2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1
InChIKey: COXQUJPRGLQAKZ-PYUWXLGESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: In Vitro BTK Kinase Assay: The purpose of the BTK in vitro assay is to determine compound potency against BTK through the measurement of IC50. Compound inhibition is measured after monitoring the amount of phosphorylation of a fluorescein-labeled polyGAT peptide (Invitrogen PV3611) in the presence of active BTK enzyme (Upstate 14-552), ATP, and inhibitor. The BTK kinase reaction was done in a black 96 well plate (costar 3694). For a typical assay, a 24 μL aliquot of a ATP/peptide master mix (final concentration; ATP 10 μM, polyGAT 100 nM) in kinase buffer (10 mM Tris-HCl pH 7.5, 10 mM MgCl2, 200 μM Na3PO4, 5 mM DTT, 0.01% Triton X-100, and 0.2 mg/ml casein) is added to each well. Next, 1 μL of a 4-fold, 40× compound titration in 100% DMSO solvent is added, followed by adding 15 uL of BTK enzyme mix in 1× kinase buffer (with a final concentration of 0.25 nM). The assay is incubated for 30 minutes before being stopped with 28 μL of a 50 mM EDTA solution. Aliquots (5 μL) of the kinase reaction are transferred to a low volume white 384 well plate (Corning 3674), and 5 μL of a 2× detection buffer (Invitrogen PV3574, with 4 nM Tb-PY20 antibody, Invitrogen PV3552) is added. The plate is covered and incubated for 45 minutes at room temperature. Time resolved fluorescence (TRF) on Molecular Devices M5 (332 nm excitation; 488 nm emission; 518 nm fluorescein emission) is measured. IC50 values are calculated using a four parameter fit with 100% enzyme activity determined from the DMSO control and 0% activity from the EDTA control.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 443.91, ALogP 3.22, HBA 6, HBD 2, PSA 90.04, QED 0.64
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(OCc2ccccn2)c1
InChIKey: XSHQIZIUGSVBDM-VQHVLOKHSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 in HEK-Blue hTLR4 cells assessed as inhibition of LPS-induced receptor activation preincubated with LPS followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 256.26, ALogP 2.91, HBA 4, HBD 0, PSA 65.26, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)CN(c1ccc(F)cc1)CC2
InChIKey: JAINUECTMBLRLL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A measure after 1 hr by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.33, ALogP 3.41, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Cc1c(C#N)cccc1CNc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: YPUJLINLOXUEFK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 339.4, ALogP 4.42, HBA 4, HBD 2, PSA 77.39, QED 0.58
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3c1cccnc1F
InChIKey: WLNKDMQGEPZNHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 285.3, ALogP 3.08, HBA 2, HBD 2, PSA 40.71, QED 0.67
Compound (SMILES): O=C(CNCc1cccc(F)c1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: RUEZPWKOKPGZIV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 578.53, ALogP 6.31, HBA 8, HBD 3, PSA 114.2, QED 0.17
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC=C2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: RJGZNFKCKBWPCU-HEOWUMRYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK293 cell membrane
Measurement: Ki = 3.57 nM (pChEMBL 8.449999809265137)
Descriptors: MW 458.56, ALogP 3.89, HBA 5, HBD 1, PSA 66.15, QED 0.54
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C3)cc2)cc1
InChIKey: LVGNVTHVQLYDAG-HFWAKRHWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 0.2454 nM (pChEMBL 9.609999656677246)
Descriptors: MW 383.45, ALogP 4.2, HBA 3, HBD 0, PSA 54.45, QED 0.34
Compound (SMILES): CNC(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCN(C)CC3)c2)c1
InChIKey: PGNDSJPDAZUCQB-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 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 443.55, ALogP 4.13, HBA 5, HBD 3, PSA 86.36, QED 0.53
Compound (SMILES): O=C1CCCC2=C1C(c1ccccc1)n1c(=O)c3ccccc3c(=O)n12
InChIKey: IRYFTXYVUAWNJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 204.93 nM (pChEMBL 6.690000057220459)
Descriptors: MW 344.37, ALogP 2.73, HBA 5, HBD 0, PSA 61.07, QED 0.68
Compound (SMILES): Cc1noc(C)c1C1NCCc2c1[nH]c1ccc(F)cc21.Cl
InChIKey: KXMDGMCTIQKLSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 285.32, ALogP 3.15, HBA 3, HBD 2, PSA 53.85, QED 0.72
Compound (SMILES): CCCC[Si](C)(C)c1cc(OC)c([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(OC)c1
InChIKey: VMOGEWRHMQUTPA-ZCNNSNEGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 226.7 nM (pChEMBL 6.639999866485596)
Descriptors: MW 402.65
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCN(C(=O)c5ccc(F)cc5)CC4)cc3n2)c(OCc2ccccc2)c1
InChIKey: FYWMKOMXCSVXDG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue hTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation preincubated with compound for 1 hrs followed by CL264 addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 10950 nM (pChEMBL 4.960000038146973)
Descriptors: MW 536.61, ALogP 5.69, HBA 6, HBD 0, PSA 59.31, QED 0.27
Compound (SMILES): C[Si](C)(C)[Si](C)(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: PRXLCVLOGCQYDQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity against human LXRbeta expressed in human HEK293T cells co-expressing CMX-GAL4N-hLXRbeta incubated for 24 hrs by reporter gene assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 374.47
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)[C@H](O)c4ccc(C)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: KFMMVTGKMIPXLM-GLYUIJDASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 515.69, ALogP 5.35, HBA 5, HBD 1, PSA 51.16, QED 0.56
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccccc4)CC3c3ccccc3Cl)cc2)S1
InChIKey: LUBGHYJLVUIGOO-ZVHZXABRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC8 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 517.99, ALogP 5.42, HBA 6, HBD 1, PSA 88.07, QED 0.44
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCc4cccc(C(CCNC)Oc5ccccc5OC)c4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: FBWUWTQZQBGCDE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]-WIN 3542875 from DAT in Sprague-Dawley rat brain striatum incubated for 120 mins by radioligand binding assay
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 954.23, ALogP 7.66, HBA 11, HBD 3, PSA 182.35, QED 0.02
Compound (SMILES): Cc1ccccc1[SeH]
InChIKey: GGMXPRXKGKFJNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 171.1
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(OC)c(Br)c5c4CCN(C2)[C@@H]13
InChIKey: OIUZJPQISPNITN-NXXNRAFRSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of rat VMAT2 transfected in HEK cells using FFN206 as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by fluorescence plate reader assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 389.34, ALogP 4.7, HBA 2, HBD 1, PSA 28.26, QED 0.81
Compound (SMILES): Cl.Oc1ccc(C2NCCc3c2[nH]c2ccc(O)cc32)cc1
InChIKey: RWCGPNNAIQXQPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 280.33, ALogP 2.81, HBA 3, HBD 4, PSA 68.28, QED 0.55
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
InChIKey: LDXFANJXIXZVQF-OZBXUNDUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOP (unknown origin) stably expressed in HEK293 cells by liquid scintillation counter analysis
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 571.68, ALogP 1.74, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(CO)c(=O)n1-c1cccc(Cl)c1Cl
InChIKey: VMNOPIDKXIGZRL-KPZWWZAWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 assessed as downregulation of PERK level in human KYSE520 cells incubated for 2 hrs by Alpha screen assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 453.37, ALogP 2.67, HBA 7, HBD 2, PSA 93.61, QED 0.74
Compound (SMILES): COCC(=O)Nc1cc2cccccc-2c1
InChIKey: KGZOGZGPAMDPCN-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated with compound followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 215.25, ALogP 2.38, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nc1Nc1ccc2cn[nH]c2c1
InChIKey: QFOLIEMAGXRGHA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 442.53, ALogP 3.54, HBA 7, HBD 3, PSA 102.07, QED 0.43
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1
InChIKey: UDFQFCRUNLBZKM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of tankyrase 1 (unknown origin) incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 634.67, ALogP 4.9, HBA 6, HBD 3, PSA 136.73, QED 0.23
Compound (SMILES): Cc1cc(C(=O)Oc2ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)ccc1NC(=N)N
InChIKey: FUIZWORATNERHR-INIZCTEOSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on steady state using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 120 mins by fluorescence based plate reader method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 442.43, ALogP 1.11, HBA 6, HBD 6, PSA 191.9, QED 0.14
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)cc1
InChIKey: LBIFJNMIVWVVAP-VMPREFPWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 650.22, ALogP 3.42, HBA 5, HBD 5, PSA 145.5, QED 0.16
Compound (SMILES): CCCOC(=O)c1ccc(COc2cccc(/C=C/[N+](=O)[O-])c2)nc1
InChIKey: ANRXXDBOJPXMLN-CMDGGOBGSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 in HEK-Blue hTLR4 cells assessed as inhibition of LPS-induced receptor activation preincubated with LPS followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 342.35, ALogP 3.47, HBA 6, HBD 0, PSA 91.56, QED 0.41
Compound (SMILES): C=CC(=O)N(C)CCOc1c(N)ncnc1-c1ccc(CN2CCN(CC(C)C)CC2=O)c(C)c1
InChIKey: HGYLDYXQKAISMX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Binding affinity to ERBB2 (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 480.61, ALogP 2.36, HBA 7, HBD 1, PSA 104.89, QED 0.52
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCCCN1CCN(c2ccccc2)CC1
InChIKey: UIOFLKLJBKURNS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 377.53, ALogP 3.96, HBA 3, HBD 0, PSA 26.79, QED 0.68
Compound (SMILES): Cc1cc(N)nc(C#CCN2CCC(F)(F)CC2)c1
InChIKey: SHKLMOHQZBDLIM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS using L-arginine as substrate assessed as reduction in NO production in the presence of NADPH by NO-hemoglobin capture assay
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 265.31, ALogP 2.05, HBA 3, HBD 1, PSA 42.15, QED 0.79
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3cccc(OCCCCCCC(=O)NO)n3)c2n1
InChIKey: RQDWUHDIGLJGCG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 451.49, ALogP 2.95, HBA 10, HBD 3, PSA 154.21, QED 0.18
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]c3ncc(NC(=O)c4cccs4)cc23)c1
InChIKey: GSXHPQMLXSJDQF-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of BMX (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 388.45, ALogP 4.67, HBA 4, HBD 3, PSA 86.88, QED 0.43
Compound (SMILES): C[C@@H](CF)n1ccc2nc(Nc3cnn(C4CCN(C)CC4)c3)nc(NC3(C)CC3)c2c1=O
InChIKey: MHQQCIQHLUQXTK-HNNXBMFYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in IL1-stimulated human KARPAS-299 cells assessed as fluorescence intensity
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 454.55, ALogP 3.49, HBA 9, HBD 2, PSA 92.9, QED 0.56
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3c1cc(Br)ccc1O
InChIKey: TUYOJAQBYBXSDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 359.22, ALogP 3.58, HBA 3, HBD 4, PSA 68.28, QED 0.54
Compound (SMILES): O=C(O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3ccccc3)cc2c1=O
InChIKey: QKWPOLWPSMLJOG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase associated RNA-dependent DNA polymerase activity using poly(A)-oligo(dT) as template/primer incubated for 30 mins by multilabel counter plate reader analysis
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 403.41, ALogP 4.47, HBA 4, HBD 1, PSA 68.53, QED 0.52
Compound (SMILES): NC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1
InChIKey: VXWTUAITMMICDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 418.5, ALogP 0.86, HBA 7, HBD 2, PSA 138.14, QED 0.43
Compound (SMILES): COc1cccc(CSc2nnc(-c3ccc4[nH]cnc4c3)[nH]2)c1
InChIKey: DDDQHTFJWSCMIB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human QC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 337.41, ALogP 3.65, HBA 5, HBD 2, PSA 79.48, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCO2)N1CCC(CSc2nccs2)CC1
InChIKey: MQCFIDRQAWGLHG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 396.56, ALogP 3.27, HBA 6, HBD 0, PSA 59.5, QED 0.73
Compound (SMILES): C/C(=N\NC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccc(N2C(=O)c3ccc(C)cc3C2=O)cc1
InChIKey: GRCIZPZPYNDHLB-CVKSISIWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 476.51, ALogP 2.6, HBA 6, HBD 2, PSA 139, QED 0.33
Compound (SMILES): Cl.O=C1Nc2ccc(Cl)cc2/C1=C1/Nc2ccccc2/C1=N\OCC(=O)N1CCNCC1
InChIKey: JLVMLKMIELQBRT-WCFRLSLOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3/D835Y mutant expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 437.89, ALogP 2.28, HBA 6, HBD 3, PSA 95.06, QED 0.51
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)nc2)C1
InChIKey: FWYWXWNSDMWBIN-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: TBD: TBD
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 540.61, ALogP 5.07, HBA 7, HBD 2, PSA 116.76, QED 0.33
Compound (SMILES): COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3c(C)cc(Cc4ccccc4)cc3C)cc12
InChIKey: ATARDLYEQPCOKZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human TR beta LBD (202 to 461 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 486.52, ALogP 4.76, HBA 6, HBD 3, PSA 117.98, QED 0.33
Compound (SMILES): Fc1ccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: LMHKCNROBSSABU-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 414.49, ALogP 4.44, HBA 4, HBD 2, PSA 75.18, QED 0.39
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(Oc2nccs2)c1
InChIKey: JRCSBTFSMATOQR-GQCTYLIASA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 in HEK-Blue hTLR4 cells assessed as inhibition of LPS-induced receptor activation preincubated with LPS followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 248.26, ALogP 3.18, HBA 5, HBD 0, PSA 65.26, QED 0.62
Compound (SMILES): Cn1cc(-c2ccccc2OC2CC2)c2cc(C(=O)NCc3ccc(C(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)[nH]c2c1=O
InChIKey: INIGWOALAMGUGD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 3 hr by HTRF
Measurement: IC50 = 96.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 783.84, ALogP 4.03, HBA 10, HBD 5, PSA 200.8, QED 0.08
Compound (SMILES): CCc1nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O
InChIKey: WWBAAJGNNHHVBK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant N-terminal Avi-6His-TEV tagged PARP2 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 406.49, ALogP 1.56, HBA 6, HBD 2, PSA 94.22, QED 0.67
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCCCCCCCCC(=O)NO)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: QGOMDKIQRWVQTK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 684.89, ALogP 5.66, HBA 9, HBD 4, PSA 148.48, QED 0.07
Compound (SMILES): Cc1cc(F)cc(-c2cncc(-c3nc4c(F)cc(F)cc4[nH]3)c2N2CC(CN)C2)c1
InChIKey: NTUKIROIQXTDQV-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 423.44, ALogP 4.41, HBA 4, HBD 2, PSA 70.83, QED 0.51
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)cc3)c2cc1NC(=O)/C=C/c1cccnc1
InChIKey: UULBQMUKTJCSOZ-XNTDXEJSSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin)
Measurement: IC50 = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 541.61, ALogP 6.87, HBA 7, HBD 2, PSA 109.16, QED 0.19
Compound (SMILES): COC1CCCN(c2nc3ccccc3c3c2ccn3Cc2cccc(Cl)c2)C1
InChIKey: FMSZCTWJSSBAGE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorometric analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 405.93, ALogP 5.51, HBA 4, HBD 0, PSA 30.29, QED 0.45
Compound (SMILES): CCCCCCNNC(=O)c1ccc(CNC(C)=O)cc1
InChIKey: WVSZQHAMBUUAOG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 291.4, ALogP 2.14, HBA 3, HBD 3, PSA 70.23, QED 0.48
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncc3nc(C)n(-c4ccc(F)cc4)c3c2c1
InChIKey: BKRGETUCKZEDSQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.4, ALogP 5.29, HBA 5, HBD 0, PSA 56.74, QED 0.42
Compound (SMILES): COC(=O)CCOCCOCCOCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: FYYUSSYBBDSNEP-SCAGRGRZSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1011.19
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3ccnc(Cl)c3)ccc21
InChIKey: YSBXYXPXFOBLLH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 378.84, ALogP 2.61, HBA 5, HBD 2, PSA 107.08, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: DASHUKGLLYFZSN-TXINUMBWSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of Cathepsin E (unknown origin) using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate incubated for 120 mins by fluorescence assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 1099.34
Compound (SMILES): C[C@@H]1CCCC[C@@H]1n1c(-c2ccc(/C=C(\C#N)C(=O)N(C)C)o2)nc2cnc3[nH]ccc3c21
InChIKey: LVVYJCDRPPCFEQ-LXKDNNOJSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) in presence of ATP by radiometric assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 442.52, ALogP 4.92, HBA 6, HBD 1, PSA 103.74, QED 0.36
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1csc(-c2ccc(OS(N)(=O)=O)cc2)n1
InChIKey: OFOIBULGTCOPNO-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Irreversible inhibition of STS in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 403.49, ALogP 2.98, HBA 6, HBD 1, PSA 102.59, QED 0.71
Compound (SMILES): O=S1(=O)CC=Cc2cc(-c3ccc(F)cc3)ccc2O1
InChIKey: DEAPWDHNWJOJCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 290.31, ALogP 3.23, HBA 3, HBD 0, PSA 43.37, QED 0.76
Compound (SMILES): C[C@@H]1O[C@H](NC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: ZYWNMRPOYLXAAW-XHDKGZGWSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 267.28, ALogP -0.76, HBA 5, HBD 4, PSA 99.02, QED 0.56
Compound (SMILES): CN1C(=O)NC(c2ccc(O)cc2)C2=C1c1ccccc1C2=O
InChIKey: NSRBNAIBRVAFIK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by competitive fluorometric binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.32, ALogP 2.7, HBA 3, HBD 2, PSA 69.64, QED 0.85
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(N)=O)CSCc2ccccc2CSC1(C)C
InChIKey: WLIRRQCYHFOXGC-SIXPOYHZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3R expressed in HEK293 cells by competitive binding assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 1135.43
Compound (SMILES): CC(C)n1cnc2c(NCc3nc4ccc(F)c(F)c4[nH]3)nc(N3CCCC[C@H]3CCO)nc21
InChIKey: KULPPFCRBINTBS-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) in presence of high ATP
Measurement: IC50 = 9090 nM (pChEMBL 5.039999961853027)
Descriptors: MW 470.53, ALogP 3.92, HBA 8, HBD 3, PSA 107.78, QED 0.38
Compound (SMILES): Cc1cc(OCC(=O)Nc2nonc2NC(=O)COc2ccc(Cl)c(C)c2)ccc1Cl
InChIKey: LTUZXVBKPTUGTE-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of SENP2 (unknown origin)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 465.29, ALogP 4.03, HBA 7, HBD 2, PSA 115.58, QED 0.52
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1
InChIKey: AVDDDCNESUOOSW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 phosphorylation in human HeLa cells incubated for 1 hr by Western blot densitometry analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 490.37, ALogP 4.09, HBA 5, HBD 2, PSA 81.33, QED 0.4
Compound (SMILES): O=C(c1ccccn1)N1CCN(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: DDUMZFBUNOKXMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells measured after 1.5 hrs by Microbeta plate reader method
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 462.43, ALogP 3.36, HBA 5, HBD 0, PSA 42.92, QED 0.66
Compound (SMILES): O=C1NC(c2c(F)cccc2Cl)Nc2ccccc21
InChIKey: DUZLGCVFNSELGL-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to His-TEV-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) assessed as dissociation constant at 30 uM by ITC analysis
Measurement: Kd = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 276.7, ALogP 3.33, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4c(c5cc(C#N)ccc5n4C)CCN(C2)[C@@H]13
InChIKey: CFFOSJJSWQGUJG-SLGAXEFGSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of rat VMAT2 transfected in HEK cells using FFN206 as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by fluorescence plate reader assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 319.45, ALogP 3.81, HBA 3, HBD 0, PSA 31.96, QED 0.8
Compound (SMILES): Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(Cl)c(=O)n1-c1cccc(Cl)c1Cl
InChIKey: IHKHKMXWPFOHFR-APPDUMDISA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 assessed as downregulation of PERK level in human KYSE520 cells incubated for 2 hrs by Alpha screen assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 457.79, ALogP 3.83, HBA 6, HBD 1, PSA 73.38, QED 0.74
Compound (SMILES): COC(=O)NCCCn1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2nccnc21
InChIKey: UMHNECZGRKOOCF-RHSMWYFYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Displacement of 125I-labeled angiotensin I from from human plasma renin by gamma counter based competitive radioimmunoassay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 430.51, ALogP 1.22, HBA 8, HBD 2, PSA 110.61, QED 0.61
Compound (SMILES): Cc1nnc(SC(=O)c2ccc3cc[nH]c3c2)s1
InChIKey: GMLYZJOMQIAZCF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 assessed as inhibition constant using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 275.36, ALogP 3.26, HBA 5, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): CCc1cc(Nc2ncc(Br)c(Nc3ccc4c(c3P(C)(C)=O)OCCO4)n2)c(OC)cc1N1CCC(N2CC(N(C)C)C2)CC1
InChIKey: USQUWNWHXKEUFO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 714.65, ALogP 5.53, HBA 11, HBD 2, PSA 104.32, QED 0.26
Compound (SMILES): CCNNC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1
InChIKey: QMKQBWBMFNHWCC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 442.52, ALogP 2.71, HBA 6, HBD 2, PSA 85.13, QED 0.41
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(CNc5ccccc5)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: AZUUDKHVTNEDSF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 481.65, ALogP 5.65, HBA 7, HBD 2, PSA 61.25, QED 0.36
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(C)c2)n1
InChIKey: PIFYSUAUZBQCOJ-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 337.38, ALogP 2.39, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc(OCC(F)(F)F)c(Cl)c2)CC1
InChIKey: DBDQTSXMBHDFHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at 5-HT2A receptor (unknown origin) expressed in mouse NIH3T3 cells using o-nitrophenyl-D-galacto pyranoside incubated for 120 hrs
Measurement: IC50 = 134.1 nM (pChEMBL 6.869999885559082)
Descriptors: MW 488.91, ALogP 4.62, HBA 4, HBD 1, PSA 57.7, QED 0.58
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: TWQMYDGVEKAUFK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 457.62, ALogP 4.32, HBA 5, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): CNc1ncc(C(C)C)c2cc(Nc3ccnc(N4CC[C@@H](O)[C@@H](F)C4)n3)ncc12
InChIKey: VJKNRVJKHOCCCG-DLBZAZTESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant wild type human EGFR expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.49, ALogP 3.24, HBA 8, HBD 3, PSA 99.09, QED 0.59
Compound (SMILES): O=C(NCC1CCN(Cc2c(Cl)cccc2Cl)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: OFZHZGCHBASLLU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 550.49, ALogP 6.01, HBA 4, HBD 3, PSA 90.12, QED 0.26
Compound (SMILES): COc1ccc(F)c(C(=O)N2CCC(Cc3cccc(Oc4cc(C(F)(F)F)ccn4)c3)CC2)c1
InChIKey: USHOAJKVABUVIK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.48, ALogP 6.14, HBA 4, HBD 0, PSA 51.66, QED 0.39
Compound (SMILES): CC1CCCCN1CCCOc1cc2c3c(nccc3c1)-c1ccccc1C2=O
InChIKey: DZAQBPFDHYWLGZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BchE using S-butyryl thiocholine iodide as substrate incubated for 10 mins followed by substrate addition measured at 0 to 180 secs by Ellman's method
Measurement: IC50 = 19680 nM (pChEMBL 4.710000038146973)
Descriptors: MW 386.5, ALogP 5.09, HBA 4, HBD 0, PSA 42.43, QED 0.45
Compound (SMILES): CCOC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1
InChIKey: JWCRFDJCAWSIKY-ZACQAIPSSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 in human HeLa cells assessed as reduction in BMP-7 induced SMAD1 phosphorylation incubated for 1 hr followed BMP-7 stimulation for 30 mins by HTRF assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 479.59, ALogP 2.27, HBA 9, HBD 2, PSA 115.4, QED 0.58
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(OC3CCC3)cc2C)C1
InChIKey: JRDCMCGXAMAUNZ-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monitors compound binding to unphosphorylated-BTK kinase domain (UP-BTK), by competing with a fluorescent labeled tracer. UP-BTK, consisting of the kinase domain of non-phosphorylated BTK protein (389-659aa), was produced in a Baculovirus/insect cell expression system. Into a 384-well plate, 2 ng of GST-tagged human BTK (389-659aa) was incubated with compound, 50 nM of Tracer 236 and 2 nM anti-GST antibody for 60 minutes using an optimized Lanthascreen assay. After 60 minutes, plates were read at 340 nM and 615/665 nM in an Infinite F500 (Tecan).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 532.63, ALogP 4.52, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)NC2=O)ccc1O
InChIKey: BLHXTUCOFJOMCR-POHAHGRESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of His-tagged full-length human DYRK2 (127 to 485 residues) expressed in Escherichia coli incubated for 10 min in presence of ATP by liquid scintillation counter analysis
Measurement: IC50 = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 281.36, ALogP 2.28, HBA 5, HBD 2, PSA 58.56, QED 0.66
Compound (SMILES): Cl.O=C(CO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1)N[C@@H]1CCNC1
InChIKey: XFOUUDISTGUOAQ-MNEBBRPYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3/D835Y mutant expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 403.44, ALogP 1.67, HBA 6, HBD 4, PSA 103.85, QED 0.46
Compound (SMILES): NCc1nccn1[C@H]1C[C@H](c2nc3ccccc3n2Cc2ccccc2)N(C(=O)c2cnc3[nH]ccc3c2)C1
InChIKey: KQGVGWAIXJGROB-JYFHCDHNSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant NNMT (1 to 264 residues) expressed in Escherichia coli BL21 (DE3) cells using S-adenosyl-L-methionine and NAM as substrate incubated for 22 to 24 hrs by RapidFire Mass Spectrometry
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 516.61, ALogP 4.44, HBA 7, HBD 2, PSA 110.65, QED 0.34
Compound (SMILES): Cc1nc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc(N2CCN(CCO)CC2)n1
InChIKey: POISYAXGHAPNIL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 T315I mutant cytoplasmic domain expressed in baculovirus infected insect cells using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.58, ALogP 1.9, HBA 9, HBD 2, PSA 111.78, QED 0.4
Compound (SMILES): CNC(=O)/C=C/c1ccc2noc(-c3ccccc3)c2c1
InChIKey: LOSGIAAIPQZHFX-CSKARUKUSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of N-terminal 6His-tagged/TEV cleavage site fused recombinant human IP6K2 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 58200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 278.31, ALogP 3.25, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccncc4)c(C)c3c2)CC1
InChIKey: ZBGVVAPPHFFRLH-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at ODN2006 stimulated human TRL9 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by ODN2006 stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 348.49, ALogP 3.94, HBA 3, HBD 2, PSA 43.95, QED 0.73
Compound (SMILES): Cc1nnc(CCCN/C(N)=N/C(=O)NCCCCCCCCN)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OYISACLCJAQEKX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 369.54, ALogP 1.69, HBA 5, HBD 4, PSA 131.31, QED 0.25