lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCCN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: OLCKHOLQJKSLQS-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.37, ALogP 1.94, HBA 7, HBD 1, PSA 84.65, QED 0.76
Compound (SMILES): CC(C)CCCN1C(=N)N([C@H](Cc2ccccc2)N2CCC[C@H]2CN2C(=N)NC[C@H]2C(C)C)C[C@H]1C(C)C
InChIKey: VCTZIJNTBXMQFE-XFTNXAEASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 523.81, ALogP 4.9, HBA 3, HBD 3, PSA 72.69, QED 0.36
Compound (SMILES): Cc1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: XTYXCGMXPNCPGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 333.41, ALogP 1.37, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): CN1CCC(=C(F)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1
InChIKey: QCXSPEMRGSBSEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity to human 5HT1F receptor
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 379.36, ALogP 4.16, HBA 3, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): CS(=O)(=O)c1cncc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: MTLHOQCTPRLPPO-UHFFFAOYSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full length ATR/human N-terminal FLAG-tagged full length ATRIP expressed in HEK293-6E cells preincubated for 15 mins followed by tracer A addition and measured after 30 mins by TR-FRET based competition binding assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 409.47, ALogP 2.64, HBA 8, HBD 0, PSA 99.34, QED 0.51
Compound (SMILES): COC(=O)c1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ADCQXLGQCAVTEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 377.42, ALogP 0.85, HBA 6, HBD 3, PSA 127.59, QED 0.61
Compound (SMILES): CN1C(=S)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=O)C12Cc1ccc(OC3CCNCC3)cc1C2
InChIKey: WNSOXYLPJNGFAT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type androgen receptor in castration-resistant human LNCaP cells assessed as inhibition of R1881-stimulated receptor transcriptional activation measured after 20 to 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 501.53, ALogP 3.2, HBA 6, HBD 1, PSA 81.49, QED 0.65
Compound (SMILES): COc1nc2ccccc2cc1-c1cnc([C@H](C)NC(=O)C2CN(C)C2)[nH]1
InChIKey: KNJNHAKAIGYVER-LBPRGKRZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal FLAG-tagged HDAC2 expressed in human HEK293F cells using Fluor-de-lys substrate as substrate incubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.44, ALogP 2.37, HBA 5, HBD 2, PSA 83.14, QED 0.73
Compound (SMILES): COc1ccc(OC)c(-n2c3c(cc(-c4nc(-c5ccc(Cl)cc5)cs4)c2=O)C=CC(C)(C)C3)c1
InChIKey: XIWJRWNATFNTKL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 505.04, ALogP 6.89, HBA 6, HBD 0, PSA 53.35, QED 0.3
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(-n5ccc6occc6c5=O)cc4)CC3)c2c1
InChIKey: QTUKOVCDDVJCPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Rat Synaptosome Binding Assay: The synaptosomes (150 μg) prepared from a rat brain were incubated at 37° C. for 15 minutes with 0.1 μCi [3H]5-HT in the absence or presence of the test compound or the reference compound in a buffer solution containing 106.2 mM NaCl, 4.5 mM KCl, 2.25 mM MgSO4, 1.08 mM NaH2PO4, 22.5 mM NaHCO3, 9.9 mM glucose, 9 μM EGTA and 45 μM ascorbic acid (pH 7.4).The basal control activity was determined by incubating the same mixture at 4° C. for 15 minutes in the presence of 10 μM imipramine to block the uptake of 5-HT, which was taken as the standard reference compound and tested in each experiment at several concentrations to obtain an inhibition curve.Following the incubation, the samples were filtered rapidly under vacuum through glass fiber filters (GF/B, Packard) and rinsed twice with an ice-cold incubation buffer using a 96-sample cell harvester (Unifilter, Packard) to eliminate free [3H]5-HT. The filters were dried and the retained radioactivity was measured in a scintillation counter (Topcount, Packard) using a scintillation cocktail (Microscint 0, Packard). The experimental results were expressed as a percent inhibition of the control uptake of [3H]5-HT.Data AnalysisInhibition of serotonin transporter in rat synaptosome was measured by the concentrations of [3H]5-HT. The test compounds were required to be tested at least twice in the case of the concentration thereof being greater than 6 log, and the obtained data were subjected to a nonlinear regression analysis via a curve of Hill equation, to obtain IC50 value.
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 477.57, ALogP 4.69, HBA 6, HBD 1, PSA 81.2, QED 0.38
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]cnc4c3N3CCC4(CCNC4=O)CC3)ccc21
InChIKey: FAAVFBBBVCMQSM-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of tracer 236 binding to recombinant human GST/His-tagged CDK11 (1 to 502 residues)/Cyclin C( 1 to 283 residues) expressed in insect cells by Lanthascreen assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 401.47, ALogP 2.62, HBA 6, HBD 2, PSA 91.73, QED 0.54
Compound (SMILES): N#CCCn1cc(-c2nc(Nc3ccc4c(c3)CCN4)ncc2F)cn1
InChIKey: JONZPWSVTNTRMO-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 349.37, ALogP 3.1, HBA 7, HBD 2, PSA 91.45, QED 0.74
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NC(=O)C6CC6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: MKNAYVRLGXNUMN-KRSIGYQBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat delta opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 457.5 nM (pChEMBL 6.340000152587891)
Descriptors: MW 540.7, ALogP 5.44, HBA 5, HBD 1, PSA 60.03, QED 0.51
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)CCCCCCC(=O)NO)(C3)C2
InChIKey: CWIKVVHAHBDBDR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.5, ALogP 3.7, HBA 3, HBD 3, PSA 78.43, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCCc4ccc(CC(C)C)cc43)cc2)nc1
InChIKey: KDHQCMLLHSZETR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 519.71, ALogP 5, HBA 5, HBD 1, PSA 79.37, QED 0.41
Compound (SMILES): CC1CCN(c2cc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c([N+](=O)[O-])cc2F)CC1
InChIKey: FCGVKUNPJHYYTC-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.55, ALogP 3.48, HBA 6, HBD 0, PSA 87, QED 0.5
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccnnc4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: KFXRRWQDJNJMKE-NYVOZVTQSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 491.64, ALogP 4.32, HBA 8, HBD 2, PSA 109.06, QED 0.51
Compound (SMILES): CCCCc1nc(=O)c(S(=O)(=O)c2ccc(-c3cccnc3OC)cc2)c(O)n1-c1c(OC)cccc1OC
InChIKey: FPLJXJZXRQDSBL-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 551.62, ALogP 4.2, HBA 10, HBD 1, PSA 129.84, QED 0.31
Compound (SMILES): C=C(CC(O)C(=O)O)C(=O)O
InChIKey: UEBQCRUWROCTOK-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of recombinant human N-terminal Flag-tagged TET1 (1418 to 2136 residues) expressed in Baculovirus infected Sf9 cells assessed as reduction in 5hmc level incubated for 2 hrs by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 160.12, ALogP -0.54, HBA 3, HBD 3, PSA 94.83, QED 0.48
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccn1
InChIKey: OAQWGULZVWGJRW-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10092
Assay: Antagonist activity at human CGRP-2 (8 to 37 residues) expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 483.57, ALogP 3.48, HBA 5, HBD 2, PSA 104.29, QED 0.58
Compound (SMILES): CCOC(=O)C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: RQULTQFGBDUVMH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 362.41, ALogP 1.62, HBA 5, HBD 2, PSA 115.56, QED 0.6
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCNCC2CC2c2cccc(Cl)c2Cl)CC1
InChIKey: XBTXMNZRNGSFCU-PYVLAARDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 412.41, ALogP 4.91, HBA 2, HBD 2, PSA 44.37, QED 0.63
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cc2c1OC[C@H]2c1ccccc1
InChIKey: DVKQGZOFSIHMCB-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.39, ALogP 2.46, HBA 3, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): O=C(N[C@@H](CCCCNC1CC1c1ccccc1)C(=O)NCc1cccc(Cl)c1)c1ccc(-c2ccccc2)cc1
InChIKey: KYDFMNLSOYZOTR-OMYKBPHGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid incubated for 60 mins by fluorescence method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 566.15, ALogP 6.74, HBA 3, HBD 3, PSA 70.23, QED 0.16
Compound (SMILES): O=S(=O)(N[C@H]1CCCC[C@@H]1N1CCc2ccccc2C1)c1ccccc1
InChIKey: UHOANONOOFZNKU-SFTDATJTSA-N
Target: Mucolipin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZK6
Assay: Inhibition of human TRPML2-YFP expressed in HEK293 cells preincubated for 10 mins followed by stimulation with ML-SA1 and measured after 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 370.52, ALogP 3.33, HBA 3, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O
InChIKey: ZQTIVTBIQLGVTK-CMLVFNFRSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GTPgammaS bound His6-tagged KRas G12V mutant (unknown origin) incubated for 1 hr by fluorescence polarization
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 2192.48
Compound (SMILES): CN(c1ccc(O)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: MGYWBHIIDZALIQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 101.79 nM (pChEMBL 6.989999771118164)
Descriptors: MW 620.72, ALogP 5.38, HBA 7, HBD 4, PSA 153.47, QED 0.19
Compound (SMILES): COc1ccc2c(c1)Cc1cccc(-c3nc(O)cc(N4CCOCC4)n3)c1S2
InChIKey: GRCRUZVQVQWITH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human U2OS cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 60 mins by immunoreactivity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.5, ALogP 3.75, HBA 7, HBD 1, PSA 67.71, QED 0.55
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccc1CNC1CC1
InChIKey: IJVGFYWKQAXKOP-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10092
Assay: Antagonist activity at human CGRP-2 (8 to 37 residues) expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 551.69, ALogP 4.34, HBA 5, HBD 3, PSA 103.43, QED 0.39
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)Cc2c(F)cccc2Cl)C3)CC1
InChIKey: NSTZLLFHPYOWMP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at europium-labeled human RORgammat LBD assessed as induction of XL665-labeled co-activator SRC1 recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 495.02, ALogP 2.88, HBA 4, HBD 0, PSA 64.17, QED 0.64
Compound (SMILES): Cn1ncc2cc(-c3cc(OC4CN(C(=O)C5CC5)C4)cc4c3CNC4=O)cnc21
InChIKey: UORJFXLAGZOGLO-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) by HTRF assay
Measurement: IC50 = 2792 nM (pChEMBL 5.550000190734863)
Descriptors: MW 403.44, ALogP 1.88, HBA 6, HBD 1, PSA 89.35, QED 0.72
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(CC(=O)N3CCC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: ULIRDGCRHUZAAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer (unknown origin) by cell free assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 631.64, ALogP 3.28, HBA 10, HBD 1, PSA 131.66, QED 0.31
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCN/C(=N\C#N)Nc4ccncc4)cc23)c1
InChIKey: XHHRYYIEFNUMAA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system by Z'-LYTE kinase assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 520.6, ALogP 4.85, HBA 8, HBD 3, PSA 129.37, QED 0.08
Compound (SMILES): O=C(Oc1ccc(OCc2ccccc2)cc1)N(Nc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RMSNLMYIWIRKKV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 activity in IL-1beta stimulated human A549 cells microsomes assessed as reduction in PGE2 production preincubated for 15 mins followed by PGH2 addition and measured after 1 mins by EIA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 543.43, ALogP 6.79, HBA 6, HBD 1, PSA 84.94, QED 0.25
Compound (SMILES): COc1ccc2ccc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: REEOSLJMDKKLQA-UXSWERMXSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 471.49, ALogP 1.98, HBA 9, HBD 2, PSA 104.19, QED 0.54
Compound (SMILES): Cn1nc(Cc2nnc(SCCCCCCCC(=O)Nc3ccc(Cl)cc3Cl)n2CCC=O)c2ccccc2c1=O
InChIKey: BKWOFDJZGMDOEV-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 IL2 incubated for 30 mins followed by IL2 addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 615.59, ALogP 6.08, HBA 9, HBD 1, PSA 111.77, QED 0.1
Compound (SMILES): COc1cc(C(C)C)c(C)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: DBSRTQWUAJYMBG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 441.6, ALogP 5.15, HBA 6, HBD 0, PSA 74.08, QED 0.55
Compound (SMILES): CC(=O)N1CC(C(N)=O)Oc2ccccc21
InChIKey: NDDRQNPOOVHZLD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 220.23, ALogP 0.29, HBA 3, HBD 1, PSA 72.63, QED 0.74
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc3c2CCN3C(=O)C2CC2)c(=O)[nH]1
InChIKey: PSNNVJBDUZUMRC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 540.66, ALogP 3.72, HBA 5, HBD 2, PSA 94.74, QED 0.48
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cccc(Cl)c3)ccc2O1
InChIKey: XOYHIZFFYQMTQZ-IBGZPJMESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human ROR-gamma LBD expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 525.93, ALogP 5.85, HBA 4, HBD 1, PSA 83.91, QED 0.44
Compound (SMILES): COC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc(OC)c2C(F)F)CC1
InChIKey: DWNPXNAHHXBEHF-ZRGWGRIASA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in IFNgamma-stimulated mouse M109 cells preincubated for 2 hrs followed by recombinant murine IFNgamma stimulation and measured after 18 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 452.93, ALogP 5.4, HBA 4, HBD 1, PSA 60.45, QED 0.58
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H](C(=O)NCc1ccc(C(N)=O)cc1)c1ccc(OCc2ccccc2)cc1
InChIKey: ALPLHMIVEMIBKQ-NSOVKSMOSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 544.65, ALogP 3.53, HBA 5, HBD 4, PSA 139.62, QED 0.25
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@H](O)C[C@@H]32)cc2c1OC[C@@]2(C)c1ccccc1
InChIKey: FNHHVPPSBFQMEL-NVHIMHAJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.48, ALogP 2.24, HBA 4, HBD 3, PSA 87.66, QED 0.73
Compound (SMILES): N#Cc1cnc(NCc2cncnc2C(F)(F)F)cc1N[C@H]1CC[C@@H](O)CC1
InChIKey: WRHOONMCSKWHRY-OKILXGFUSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 392.39, ALogP 3.09, HBA 7, HBD 3, PSA 106.75, QED 0.72
Compound (SMILES): COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN([C@H]4CC[C@@H](C(=O)O)CC4)CC3)cc12
InChIKey: RYPUWZOEFAAXRB-MAEOIBBWSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human A-431 cells assessed as reduction in RNA polymerase2 phosphorylation at C-terminal ser2 residue incubated for 4 hrs by In-cell Western analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 467.52, ALogP 5.25, HBA 4, HBD 2, PSA 78.45, QED 0.54
Compound (SMILES): CCCCOc1nc(OCC2COC2)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIKey: BMLSVSXCXUNNCV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 1 hr in presence of 10% FBS by RapidFire High-Throughput Mass Spectrometry
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 421.52, ALogP 2.85, HBA 7, HBD 1, PSA 94.95, QED 0.59
Compound (SMILES): COc1cccc(N(C)S(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)c1
InChIKey: BPJSKNIQUAVMRO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 2833.33 nM (pChEMBL 5.550000190734863)
Descriptors: MW 634.75, ALogP 5.68, HBA 7, HBD 3, PSA 142.47, QED 0.19
Compound (SMILES): O=C(CCCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: BTIIJGSQWGQYEV-KSGXWREISA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 951.14, ALogP 3.65, HBA 10, HBD 4, PSA 181.96, QED 0.17
Compound (SMILES): CCCSc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: QSNZSGWIGQEXLD-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by time-resolved FRET assay
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.41, ALogP 3.96, HBA 6, HBD 3, PSA 99.77, QED 0.46
Compound (SMILES): C#CCNC1CCc2c(SCCc3ccc(C)cc3)cccc21
InChIKey: ASDPUGGZVOQWMC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-A
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 321.49, ALogP 4.54, HBA 2, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): CC(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIKey: JNNOQIIIKZZGMK-AJQTZOPKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 506.69, ALogP 5.82, HBA 3, HBD 3, PSA 61.36, QED 0.23
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CZXCVWRAIWGWFO-MUDPAQQWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 732.89, ALogP 1.3, HBA 9, HBD 8, PSA 230.95, QED 0.07
Compound (SMILES): O/N=C(/NCc1cccs1)c1ccc2occc2c1
InChIKey: IPLCKNAUOFWJNB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 272.33, ALogP 3.42, HBA 4, HBD 2, PSA 57.76, QED 0.33
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(NCc2ccccc2)nc2ccccc12
InChIKey: SFNKWDQGTZTQKS-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 69823.24 nM (pChEMBL 4.159999847412109)
Descriptors: MW 438.56, ALogP 2.98, HBA 6, HBD 5, PSA 111.2, QED 0.23
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(C(=O)O)cc3s2)c(Cl)c1Br
InChIKey: NOFFJHQFGONLBN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 414.67, ALogP 4.3, HBA 4, HBD 3, PSA 95.08, QED 0.6
Compound (SMILES): CC(C)CCCN1C(=N)N([C@H](Cc2ccccc2)N2CCC[C@H]2CN2C(=N)NC[C@H]2CC(C)C)C[C@H]1[C@@H](C)O
InChIKey: MSOLQAURKOZQJZ-YJWDFKAOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 539.81, ALogP 4.01, HBA 4, HBD 4, PSA 92.92, QED 0.3
Compound (SMILES): CCn1ncc2c(F)cc(-c3ccc(C(CC)(CC)c4nnc[nH]4)c(=O)[nH]3)cc21
InChIKey: OZURCRPUMJSFFQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 394.45, ALogP 3.77, HBA 5, HBD 2, PSA 92.25, QED 0.52
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: CAOFNAXBJJEHOP-VZNYXHRGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 841.76, ALogP 0.2, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCNC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: DLKUKWUHCCFYTF-VCAIXKDPSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 371.53, ALogP 3.58, HBA 6, HBD 3, PSA 75, QED 0.72
Compound (SMILES): CNC(=O)C(C)N(CC(c1ccccc1)c1cccnc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: UYQUAINZYZTAMQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.52, ALogP 2.5, HBA 5, HBD 1, PSA 84.3, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: WJCQBCJQXAGNFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 91400 nM (pChEMBL 4.039999961853027)
Descriptors: MW 361.42, ALogP 2.58, HBA 5, HBD 1, PSA 89.54, QED 0.8
Compound (SMILES): Cc1ncccc1-c1ccc(-c2nnc(N(C)Cc3ccc4nccn4c3)o2)cc1
InChIKey: YQFQRBJOGFHEDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by LC-MS analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.45, ALogP 4.39, HBA 7, HBD 0, PSA 72.35, QED 0.44
Compound (SMILES): CC(C)CNC(=O)c1ccc(NC(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)cc1
InChIKey: GMWZZCSAOCEZCL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 397.56, ALogP 4.94, HBA 2, HBD 3, PSA 70.23, QED 0.66
Compound (SMILES): CCN1CCC(COc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(C(F)(F)F)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1
InChIKey: LPOWXECFUKWOIX-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bak derived peptide from Bcl-xL (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 930.06, ALogP 9.3, HBA 11, HBD 2, PSA 163.24, QED 0.08
Compound (SMILES): S=C=N[C@H]1C[C@@H](OCc2ccc(-c3ccccc3)cc2)C1
InChIKey: HWBJOLGBXMIBHP-HDICACEKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 295.41, ALogP 4.5, HBA 3, HBD 0, PSA 21.59, QED 0.6
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C3=NCCO3)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
InChIKey: LODMKEQAFLTIQQ-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Activation of mouse STING expressed in RAW-Lucia ISG cells incubated for 24 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 875.99, ALogP 3.03, HBA 15, HBD 3, PSA 231.55, QED 0.1
Compound (SMILES): COc1ccc(CNC2CC23CCc2ccccc23)cc1OC
InChIKey: QLRUDMCNKCTIBP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells by fluorescence method
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 309.41, ALogP 3.45, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): CC(C)C(CN1CCS(=O)(=O)CC1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: FCTARDXQUCNONN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 442.56, ALogP 3.8, HBA 4, HBD 1, PSA 70.24, QED 0.65
Compound (SMILES): N#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1N[C@H]1CC[C@@H](c2nc[nH]n2)CC1
InChIKey: HJTYEMVQAIHJNA-AKAXFMLLSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 442.45, ALogP 4.24, HBA 7, HBD 3, PSA 115.2, QED 0.52
Compound (SMILES): C[Si](C)(C)C#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2
InChIKey: BXRYWEUVCDCBRM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of alpha2a adrenergic receptor (unknown origin)
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 341.36
Compound (SMILES): Cc1cccc(-c2cc(Nc3ccnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc34)ccn2)c1
InChIKey: VYDDFPZEAIUBBH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 expressed in baculovirus expression system using 5-FAM-KRELVEPLTPSGEAPNQALLR-CONH2 substrate preincubated for 1 hr followed by ATP and substrate addition
Measurement: IC50 = 1519 nM (pChEMBL 5.820000171661377)
Descriptors: MW 465.58, ALogP 6.42, HBA 5, HBD 1, PSA 71.95, QED 0.32
Compound (SMILES): CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CCC(C)C)c4)c(=O)oc3c2C)OC1(C)C
InChIKey: JJYCENBZIMIWTM-KGSXXDOSSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 614.65, ALogP 3.71, HBA 11, HBD 5, PSA 200.01, QED 0.22
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cc(N4CCN(C(C)=O)CC4)cc(N4CCN(C(C)=O)CC4)c3)ncc2C#N)s1
InChIKey: VCGZLNSADOXLAT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 574.72, ALogP 2.9, HBA 11, HBD 2, PSA 133.62, QED 0.45
Compound (SMILES): Cc1ccc(CC2C(=O)N(C3CCCCC3)N=C2c2ccc(C)cc2)cc1
InChIKey: WIXUXAFPTNJYDK-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Non-competitive inhibition of CES2 in human liver microsomes using fluorescein diacetate as substrate by Lineweaver-Burk plot based Michelis-Menten equation analysis
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 360.5, ALogP 5.04, HBA 2, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): c1ccc2c(-c3ccc4nnn(CC5CCNC5)c4c3)c[nH]c2c1
InChIKey: IFSWTMGQKFVGAO-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 45650 nM (pChEMBL 4.340000152587891)
Descriptors: MW 317.4, ALogP 3.19, HBA 4, HBD 2, PSA 58.53, QED 0.61
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCOCC2)CC(=O)O)nn1C1CCCC1.Cl
InChIKey: PEFUGZAQGNGEGI-FERBBOLQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human AGTRL1 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.6, ALogP 2.98, HBA 8, HBD 2, PSA 115.15, QED 0.48
Compound (SMILES): Nc1c(F)cc(C(=O)NO)cc1F
InChIKey: VRXWGCHBIDOVEN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase substrate by fluorescent microplate reader assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 188.13, ALogP 0.67, HBA 3, HBD 3, PSA 75.35, QED 0.34
Compound (SMILES): COc1ccc(OC)c(-c2ncc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)[nH]2)c1
InChIKey: YPLRLUDZZUOMEB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 400.5, ALogP 4.22, HBA 5, HBD 1, PSA 81.28, QED 0.69
Compound (SMILES): CN(C)C(=O)c1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c23)n(C)n1
InChIKey: PGZZRJUUOMKIPV-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 463.47, ALogP 2.11, HBA 8, HBD 2, PSA 118.03, QED 0.47
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13
InChIKey: DHHHWNIYZULCAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by LanthaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.59, ALogP 3.87, HBA 9, HBD 2, PSA 136.06, QED 0.33
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc(C5=CCCOCC5)n4c3c2)c1
InChIKey: ATKHYZXUMVNCIO-UHFFFAOYSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full length ATR/human N-terminal FLAG-tagged full length ATRIP expressed in HEK293-6E cells preincubated for 15 mins followed by tracer A addition and measured after 30 mins by TR-FRET based competition binding assay
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 393.4, ALogP 4.47, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccncc2)C(=O)N[C@H](/C=C(\F)S(=O)(=O)c2ccccc2)CCc2ccccc2)c1
InChIKey: CKHJKNONKYKGBK-XGNJWNESSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver CatL assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured at second inhibition step by fluorometric enzyme assays
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 585.7, ALogP 5.13, HBA 5, HBD 2, PSA 105.23, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CC(c2ccccc2)c2ccccc2)cc1
InChIKey: APFPMBCRUQDCQZ-SZAHLOSFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 534.74, ALogP 6.38, HBA 3, HBD 3, PSA 61.36, QED 0.2
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(C(=O)c5c[nH]cn5)CC4)C3=O)c(=O)oc2c1
InChIKey: RSEDTPABRZYZKU-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived full length fluorescein-labeled IGLV6-57 expressed in Escherichia coli BL21 (DE3) measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 18803 nM (pChEMBL 4.730000019073486)
Descriptors: MW 520.59, ALogP 2.44, HBA 7, HBD 2, PSA 131.85, QED 0.36
Compound (SMILES): COC(=O)CCCc1ccc(-n2cnc3cnc(Nc4cc(F)c(O)c(F)c4)nc32)cc1
InChIKey: VRKGHNSJGKKFFV-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 in human MOLM-13 assessed as reduction in cell viability measured after 72 hrs by MTS assay
Measurement: EC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 439.42, ALogP 4.04, HBA 8, HBD 2, PSA 102.16, QED 0.33
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)cc12
InChIKey: QCRLRBSKQJIUTG-MPGHIAIKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 442.52, ALogP 1.53, HBA 5, HBD 4, PSA 129.39, QED 0.41
Compound (SMILES): CCc1ccc(OC)cc1-n1c(C=C(C)C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: BENPNMQMBNCKEA-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 589.16, ALogP 6.32, HBA 7, HBD 1, PSA 76.46, QED 0.27
Compound (SMILES): Cc1c(C2(c3ccc(C(F)(F)F)nc3)CC2)c[nH]c1C(=O)NC(C)c1c[nH]cn1
InChIKey: SVOWCXKDGDALIF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using phenacetin O-deethylation by UPLC-MS analysis
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 403.41, ALogP 4.03, HBA 3, HBD 3, PSA 86.46, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4ccc5ccccc5c4)n3)cc1)CC2
InChIKey: MTBQAJFVSRHWHW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MES-SA/DX5 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring reduction in paclitaxel EC50 at 50 nM incubated for 72 hrs in presence of paclitaxel by SRB assay (Rvb = 294.6 nM)
Measurement: EC50 = 112.7 nM (pChEMBL 6.949999809265137)
Descriptors: MW 670.77, ALogP 6.37, HBA 10, HBD 1, PSA 112.86, QED 0.17
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(Br)c(C(=O)OC)c2)c1=O
InChIKey: YQEQJFRNJAHUTF-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 489.37, ALogP 1.56, HBA 8, HBD 1, PSA 99.56, QED 0.51
Compound (SMILES): CC(C)NC(=O)c1cc(-c2ccc(NC(=O)[C@H](O)c3cc(F)cc(F)c3)cc2F)cnc1N
InChIKey: LBLBTNIBKKNQAH-HXUWFJFHSA-N
Target: Eukaryotic translation initiation factor 2 subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05198
Assay: Inhibition of eIF2alpha (unknown origin) assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 458.44, ALogP 3.56, HBA 5, HBD 4, PSA 117.34, QED 0.45
Compound (SMILES): COc1ccccc1C1=C(Nc2ccc(-c3ccccc3)cc2)C(=O)NC1=O
InChIKey: HWWUVEVSUSYGLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 370.41, ALogP 3.84, HBA 4, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): COC(=O)c1ccc(CN2CC(C(N)=O)Oc3ccccc32)cc1
InChIKey: JONHGTMVUGFFST-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 326.35, ALogP 1.73, HBA 5, HBD 1, PSA 81.86, QED 0.87
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)n1ccc2cc(Br)cnc21
InChIKey: JXHOQRWYMRCARG-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 transfected in COS7 cells using pNP-TMP as substrate incubated for 35 mins
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.22, ALogP 2.75, HBA 5, HBD 1, PSA 81.06, QED 0.74
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccccc1
InChIKey: BOCKXBZHZKJVAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 360.44, ALogP 2.43, HBA 4, HBD 2, PSA 106.33, QED 0.61
Compound (SMILES): CCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: AGQQCTCTRABOKI-IBGZPJMESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal FLAG-tagged HDAC2 expressed in human HEK293F cells using Fluor-de-lys substrate as substrate incubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 407.52, ALogP 3.54, HBA 5, HBD 2, PSA 83.14, QED 0.6