lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2cccc(C)c2)c1=O
InChIKey: QZPPNCSVXWKFEV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 339.4, ALogP 1.46, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): COC(=O)Nc1ccc2c(c1)N[C@H](C(F)(F)F)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: UXHSEEJCQYWDBB-FIVRVEOJSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of recombinant human activated coagulation factor XI using pyro-Glu-Pro-Arg-pNA as substrate by spectrophotometry
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 630.03, ALogP 5.67, HBA 9, HBD 4, PSA 151.74, QED 0.21
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccc(C(F)(F)F)cc5)cc4)cccn23)cn1.Cl
InChIKey: JMMWRZMDOHKQKK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 530.55, ALogP 6.72, HBA 5, HBD 1, PSA 68.52, QED 0.25
Compound (SMILES): CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccc(C)cc1
InChIKey: WJUJGCUWLJTKJU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by addition of ATP and nigericin further incubated for 1 hrs and measured post ATP addition 1 hr by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.52, ALogP 4.17, HBA 3, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccc(O)c(I)c4)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](N)CCC(=O)NCCCC[C@H](C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC3=O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O
InChIKey: ZSABOEGCGSSQQO-OWNSCWIHSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response measured after 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 1929.95
Compound (SMILES): CCN(CC)Cc1ccc(C)n1-c1ccc(N/C(=C2\C(=O)Nc3cc(C(=O)OC)ccc32)c2ccccc2)cc1
InChIKey: IWUMFACXJIDRSM-KTMFPKCZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST fused human VEGFR2 cytoplasmic domain (790 to 1356 (end) residues) expressed in baculovirus expression system using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 100.8 nM (pChEMBL 7)
Descriptors: MW 534.66, ALogP 6.35, HBA 6, HBD 2, PSA 75.6, QED 0.19
Compound (SMILES): O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)Oc2ccccc21
InChIKey: COFNVBBKFBBSGE-ZROIWOOFSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (H1N1) neuraminidase
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 267.24, ALogP 3.21, HBA 4, HBD 0, PSA 69.44, QED 0.48
Compound (SMILES): CCCCNc1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: ITYCJIGIEDXSRM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 320.39, ALogP 4.84, HBA 4, HBD 1, PSA 43.38, QED 0.68
Compound (SMILES): Cc1cc(NCc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)ccc1CC(=O)O
InChIKey: PTWCCTSBLCXYAP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of human FXR LBD expressed in HEK293T cells assessed as induction of receptor activation incubated for 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 539.46, ALogP 7.9, HBA 5, HBD 2, PSA 84.59, QED 0.21
Compound (SMILES): C[C@@H](Oc1ccc([C@H]2CC[C@@H](C(N)=O)N2)cc1)c1ccccc1
InChIKey: VMFXDXPCSJJLLK-XWIAVFTESA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 310.4, ALogP 3.11, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): COc1ccc2cc(C(=O)NCCn3ccc(=O)c(O)c3C)c(=O)oc2c1
InChIKey: XMTMUVRRGUDZRR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate incubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 87.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 370.36, ALogP 1.41, HBA 7, HBD 2, PSA 110.77, QED 0.66
Compound (SMILES): COc1cc(C2=CC3=NO[C@H](c4cc(F)c(F)c(F)c4)CN3CCC2)ccc1-n1cnc(C)c1
InChIKey: JBNQYKISHRGLQY-QHCPKHFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCc2ccccc2)c2ccccc2n(C)c1=O
InChIKey: VPMOCXZKPWNEBO-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human recombinant C-terminal FLAG-tagged SMS2 expressed in Freestyle293 cell membrane using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 576.54, ALogP 6.86, HBA 4, HBD 0, PSA 51.54, QED 0.17
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(OCc5c(F)cccc5C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: HDSOUIJMGZPNOJ-IVAVSDEZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at GAL-4 fused RORgammat (unknown origin) expressed in Jurkat cells by luciferase reporter gene assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 726.79, ALogP 5.89, HBA 6, HBD 1, PSA 109.85, QED 0.23
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIKey: AABXKPIHZYSISK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 346.39, ALogP 3.58, HBA 3, HBD 3, PSA 78.43, QED 0.49
Compound (SMILES): O=C(CC12CCC(C(=O)O)(CC1)C2)N1CCc2c(n(Cc3ccc(F)cc3F)c3ncccc23)C1
InChIKey: FWTQKKVOTULATP-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 479.53, ALogP 4.67, HBA 4, HBD 1, PSA 75.43, QED 0.58
Compound (SMILES): CC(C)Oc1cc(N2CCOCC2)nc2c(-c3cc[nH]c3)nccc12
InChIKey: AHHRHPSWYAZFSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Time-Resolved Fluorescence Energy Transfer (TR-FRET Tracer A): To determine of binding activity of the test compounds, full-length human ATR protein was expressed and purified together with ATRIP as described above. Furthermore, a fluorescently labelled compound (tracer A) was used as a tracer molecule. Detection of the binding event of the tracer was achieved by time-resolved fluorescence energy transfer (TR-FRET). We used an anti-GST-Terbium antibody (CisBio) that binds to the GST-tag at the N-terminus of ATR-kinase. Excitation of Terbium with 337 nm light results in emission of fluorescent light with 545 nm. In case a tetrameric complex has formed (antiGST-Tb+GST-ATR+Strp2-ATRIP+tracer), part of the energy will be transferred from the Terbium to the fluorophore that itself emits light of 570 nm. Displacement of the fluorescent tracer by a test compound leads to a reduction of the TR-FRET-signal.For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (MTP, Greiner Bio-One, Frickenhausen, Germany). To prepare the ATR-working solution, ATR/ATRIP stock solution was diluted in assay buffer [50 mM HEPES (pH 7.0), 10 mM MgCl2, 1 mM DTT, 0.01% (w/v) Igepal, 0.01% (w/v) BSA] to 4.2 nM protein concentration (concentration may vary from lot to lot of protein preparation). AntiGST-Tb antibody was diluted to 4.2 nM. The ATR-working solution was incubated for 30 min at 22° C. prior to dispensing to pre-form the complex of antiGST-Tb+GST-ATR+ATRIP. Then, 3 μl of the ATR-working solution were added to the test compound and the mixture was incubated for 10 min at 22° C. to allow pre-binding of the test compounds to ATR/ATRIP. Then, 2 μl of a 100 nM solution of either tracer A or B in assay buffer were added to the ATR-working solution. The resulting mixture was incubated for 30 min at 22° C. The measurement of the TR-FRET signal was performed in a standard HTRF-compatible MTP reader instrument (e.g. BMG Pherastar) by recording the fluorescence emissions at 545 nm and 570 nm after excitation at 337-350 nm. The ratio between emission at 570 nm divided by emission at 545 nm was calculated to give the well ratio. The experimental data (well ratios) were normalised by the following way: positive control contained ATR-working solution plus either tracer A or B solution (=0% inhibition), the negative control contained all components except GST-ATR/ATRIP (=100% inhibition).
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 338.41, ALogP 3.25, HBA 5, HBD 1, PSA 63.27, QED 0.79
Compound (SMILES): C[C@]12CC[C@H](OC[C@H](O)CN3CCOCC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: JZEOYFRYJIKIKB-UIQGXCOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of recombinant human G6PDH expressed in Escherichia coli by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 433.63, ALogP 3.68, HBA 5, HBD 1, PSA 59, QED 0.72
Compound (SMILES): COC(=O)C1=C(c2cc(Br)c(O)c(Br)c2)C(=O)C(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)C1=O
InChIKey: RFRHFKGDQUGRDW-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 903.79, ALogP 7.44, HBA 7, HBD 3, PSA 121.13, QED 0.14
Compound (SMILES): O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2c(C#CCO)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIKey: CHYUPAFTXJXIDA-DSNGMDLFSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of AF647-9-mer ETGE peptide from recombinant human biotinylated KEAP1 Kelch domain (322 to 609 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by AF647-9-mer ETGE peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 500.55, ALogP 2.64, HBA 5, HBD 2, PSA 115.22, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(C(=O)N(CC2CC2)c2ccc(C(=O)NO)cc2)cc(C(C)(C)C)c1
InChIKey: WPZMXTRGJFWKNY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged and N-terminal GST-tagged full length human HDAC3 expressed in baculovirus expression system co-expressed with human NCOR2 using FAM-RHKK(Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.57, ALogP 5.46, HBA 3, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): c1ccc(-c2cncc3ccc(O[C@H]4CCNC4)cc23)nc1
InChIKey: XHSOOHNAAFEMIW-HNNXBMFYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 291.35, ALogP 3.04, HBA 4, HBD 1, PSA 47.04, QED 0.81
Compound (SMILES): O=C(c1ccc2nc(-c3ccccc3)oc2c1)N1CC(N2CCN(C(=O)c3cscn3)CC2)C1
InChIKey: WDWJGEBNYGQTJW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of wild type human MAGL using 4-methylumbelliferyl butyrate as substrate measured after 5 mins by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 473.56, ALogP 3.23, HBA 7, HBD 0, PSA 82.78, QED 0.45
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: LAQJKWBSUVOPDH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 466.55, ALogP 3.54, HBA 8, HBD 2, PSA 86.61, QED 0.41
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4C[C@@H]5C[C@H]4CO5)cc3)c2n1
InChIKey: OIGZWMOTUFTZAL-PMACEKPBSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 423.48, ALogP 3.99, HBA 7, HBD 2, PSA 83.37, QED 0.45
Compound (SMILES): CN1[C@H](COc2cncc(Br)c2)C[C@H]2C[C@H]21.Cl
InChIKey: FSCXTTHDQZDWGW-WIQREMAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 283.17, ALogP 2.32, HBA 3, HBD 0, PSA 25.36, QED 0.85
Compound (SMILES): Cc1cc(OCCC[n+]2c(C)cc(/C=C/C=C/c3ccc(N(C)C)cc3)cc2C)ccc1-c1nc2c(C)c(F)ccc2[nH]1.O=C([O-])C(F)(F)F
InChIKey: ZPJAJZBVYAPYOK-UHFFFAOYSA-M
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-UR-PI294 from Galphai2/Gbeta1gamma2-coupled human recombinant H3R expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 575.75, ALogP 8.15, HBA 3, HBD 1, PSA 45.03, QED 0.1
Compound (SMILES): CS(=O)(=O)CCCn1c(Cn2c(=O)[nH]c3ccncc32)cc2cc(Cl)ccc21
InChIKey: YHYFBQUIUGXQSQ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 418.91, ALogP 2.82, HBA 6, HBD 1, PSA 89.75, QED 0.52
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(C#N)c3c2)CC1
InChIKey: YAUBOKDLGDRPKH-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 418.54, ALogP 4.12, HBA 5, HBD 2, PSA 73.31, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2nc3ccccc3[nH]2)cc1)C(=O)O
InChIKey: AEHSITRTPNLEID-SFHVURJKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 411.46, ALogP 3.66, HBA 5, HBD 3, PSA 113.54, QED 0.55
Compound (SMILES): Cc1cc(C(=O)O)c(C)n1-c1cccc(C(C)C)c1
InChIKey: TVQFJCJJCMXIQL-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 257.33, ALogP 3.92, HBA 2, HBD 1, PSA 42.23, QED 0.91
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCOc2ccc(-c3nnco3)cc2)C1
InChIKey: DZRWSMKTZQSXKI-XMMPIXPASA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 receptor expressed in CHOK1 cell membranes incubated for 2 hrs by radiolabeled ligand binding assay
Measurement: Ki = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 468.56, ALogP 3.91, HBA 6, HBD 1, PSA 94.48, QED 0.4
Compound (SMILES): CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(C)=O)nc3c2)nn1)C(F)(F)F
InChIKey: HMOHWIZEGVIBLY-HSZRJFAPSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGluR2 by FLIPR assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 472.44, ALogP 5.04, HBA 6, HBD 1, PSA 80.9, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)c(CN2CC3CNCC3C2)c1
InChIKey: XVARAONFKADVNK-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 425.91, ALogP 2.57, HBA 5, HBD 2, PSA 84.66, QED 0.77
Compound (SMILES): O=S(=O)(Nc1cn(C2CC2)cn1)c1cc(Br)cc(Cl)c1O
InChIKey: YEVKDDIKGMTEBP-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant human His/FLAG-tagged WDR5 (22 to 334 residues) expressed in Escherichia coli expression system using FITC-AHx-SEEEIDVVSV as substrate by fluorescence polarization assay
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.66, ALogP 3.14, HBA 5, HBD 2, PSA 84.22, QED 0.84
Compound (SMILES): CCP(=O)(OC)c1cccc2oc(-c3ccc(F)cc3)nc12
InChIKey: LSEWQPPFVILWFO-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 319.27, ALogP 4.2, HBA 4, HBD 0, PSA 52.33, QED 0.68
Compound (SMILES): CCc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)cc1
InChIKey: QJHFQWXOTMNLEA-HGPRPZRGSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 134.23 nM (pChEMBL 6.869999885559082)
Descriptors: MW 542.68, ALogP 1.29, HBA 6, HBD 3, PSA 137.21, QED 0.32
Compound (SMILES): CCn1cc(NC(=O)O[C@H](C)c2ccccc2Cl)c2cc(-c3nc(CN4CCC[C@H]4CO)cs3)ccc21
InChIKey: JCXLDQBFBBXVCJ-NQIIRXRSSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 199.4 nM (pChEMBL 6.699999809265137)
Descriptors: MW 539.1, ALogP 6.7, HBA 7, HBD 2, PSA 79.62, QED 0.26
Compound (SMILES): COc1cc(N2CC(Nc3ncnc4c3ccc3nn(C)c(C)c34)C2)c(Cl)cn1
InChIKey: JMBUQDNWENYELJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor
Measurement: EC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 409.88, ALogP 3.18, HBA 8, HBD 1, PSA 80.99, QED 0.55
Compound (SMILES): O=C(/N=c1\[nH]c2ccc(CN3CCCCC3)cc2n1[C@H]1CC[C@@H](C(=O)O)CC1)c1ccc(F)cc1
InChIKey: CGPARGIPVQOSKV-GRGXKFILSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 478.57, ALogP 4.65, HBA 4, HBD 2, PSA 90.69, QED 0.56
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4)n3)nc2)CC1
InChIKey: WAPRNUXTJDENKW-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 395.9, ALogP 3.76, HBA 7, HBD 2, PSA 69.21, QED 0.68
Compound (SMILES): CC(O)CN1[C@H](C)CN(CC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]1C
InChIKey: OTDIVKIWFIAMSC-UFXHZAECSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 450.6, ALogP 3.58, HBA 4, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): CCC#CCOc1cc(Cn2ccnc2)c2oc3ccccc3c(=O)c2c1
InChIKey: KEEDOEWKYCESCS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase preincubated for 10 mins followed by substrate and beta-NADP+ addition and measured for 60 mins by fluorescence based assay
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 358.4, ALogP 3.98, HBA 5, HBD 0, PSA 57.26, QED 0.41
Compound (SMILES): Cc1cnc(NS(=O)(=O)c2ccc(Nc3ccnc(SCC(=O)c4ccccc4)n3)cc2)nc1
InChIKey: GLPCWTORWZJMFB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 492.59, ALogP 4.09, HBA 9, HBD 2, PSA 126.83, QED 0.2
Compound (SMILES): CC(C)(CCCC(=O)N1CCc2c(n(Cc3cccc(F)c3)c3ncccc23)C1)C(=O)O
InChIKey: PNWFVTAYXLZNRP-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 437.52, ALogP 4.39, HBA 4, HBD 1, PSA 75.43, QED 0.59
Compound (SMILES): C1=CC2CNCCN3C[C@@H]4CCC[C@@H]4C(=C1)C23
InChIKey: LYVMHRWIGJOSBM-FMPXUHTOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C receptor expressed in CHO cells assessed as accumulation of inositol phosphate measured after 30 mins in presence of [3H]inositol by scintillation counter method
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 230.35, ALogP 1.8, HBA 2, HBD 1, PSA 15.27, QED 0.68
Compound (SMILES): CCC1(CC)CN2CCNCc3cccc1c32
InChIKey: QRINVCDYIWIKDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 230.35, ALogP 2.67, HBA 2, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CC(=O)NCCCCCC(=O)Nc1cccc3c1CN(C1CCC(=O)NC1=O)C3=O)C(=O)N2C
InChIKey: JMBXXNDEOSNUFF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human GST-tagged BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli incubated for 60 mins by alphascreen assay
Measurement: IC50 = 99.1 nM (pChEMBL 7)
Descriptors: MW 745.84, ALogP 5, HBA 8, HBD 3, PSA 174.26, QED 0.13
Compound (SMILES): O=C1c2ccc(Cl)cc2C(Cc2ccccc2)N1c1cccnc1
InChIKey: MNSCOHWUGXPOOI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 334.81, ALogP 4.68, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): COc1ccc(OCC2c3ccsc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: CVEQMRZWPLRZBH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.93, ALogP 5.23, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): CC(C)c1cc(-c2nnn(CC(N)=O)c2-c2ccc(S(C)(=O)=O)cc2)c(O)cc1O
InChIKey: KYIMDFDZSNETJJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in presence of 1-FITC3 probe by fluorescence polarization assay
Measurement: IC50 = 135.5 nM (pChEMBL 6.869999885559082)
Descriptors: MW 430.49, ALogP 2.04, HBA 8, HBD 3, PSA 148.4, QED 0.54
Compound (SMILES): O=C(CCCCCNC(=O)c1ccc(NC(=O)NC(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1)NO
InChIKey: UJIQBQIFSXGMGX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 585.58, ALogP 5, HBA 5, HBD 6, PSA 148.66, QED 0.1
Compound (SMILES): C[C@@H](O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: PTCCRMSKYDVGKL-FMNCTDSISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition by FRET based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 543.6, ALogP 2.07, HBA 8, HBD 4, PSA 170.31, QED 0.2
Compound (SMILES): CCOC(=O)N1CCC2(CC1)OC21c2ccc(Cl)cc2CCc2cccnc21
InChIKey: AHZBXSSTBLMSKB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human H1 histamine receptor expressed in CHO cells after 1 hr by calcium 5 dye-based FLIPR assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 398.89, ALogP 4.1, HBA 4, HBD 0, PSA 54.96, QED 0.68
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@H](O)[C@@H](F)C3)cc2Cl)cccc1-c1ccccc1
InChIKey: CZXVETVZEPWPQI-CONSDPRKSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 557.07, ALogP 6.86, HBA 5, HBD 1, PSA 65.72, QED 0.24
Compound (SMILES): Fc1ccc(C2CCCCn3nc(N[C@@H]4[C@@H]5CC[C@H]4CN(c4cc(Cl)ncn4)C5)nc32)c(F)c1F
InChIKey: QEIVBTUMANNIHR-DCLCILPQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 503.96, ALogP 4.78, HBA 7, HBD 1, PSA 71.76, QED 0.41
Compound (SMILES): O=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)c1ccccn1
InChIKey: NVQPQLKFUOFZLS-OAHLLOKOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotic acid as substrate measured for 68 mins by DCIP based colorimetric assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 336.37, ALogP 3.21, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
InChIKey: LXKMHAORHTZYRQ-XBXARRHUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human KB cells assessed as reduction in EGF-stimulated EGFR phosphorylation preincubated for 1 hr followed by EGF stimulation and measured after 6 mins by ELISA
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 562.05, ALogP 5.98, HBA 7, HBD 1, PSA 79.82, QED 0.27
Compound (SMILES): N#Cc1ccccc1Oc1ccc([C@H]2CC[C@@H](C(N)=O)N2)cc1
InChIKey: JWQHIANBWFKDRY-CVEARBPZSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.35, ALogP 2.63, HBA 4, HBD 2, PSA 88.14, QED 0.91
Compound (SMILES): COc1cc2c(c(OC)c1CC=C(C)C)C[C@H](c1ccc(O)c3c1OC(C)(C)C=C3)CO2
InChIKey: RVKDAOFCDAPVGX-KRWDZBQOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using p-nitrophenyl phosphate as substrate incubated for 30 mins
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 436.55, ALogP 5.82, HBA 5, HBD 1, PSA 57.15, QED 0.6
Compound (SMILES): CN1C(=O)[C@](c2ccccc2)(C23CC4CC(CC(C4)C2)C3)N=C1N
InChIKey: BEDDENNXVBITIQ-IJWPFNNMSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant Avi-tagged PRMT5 (2 to 637)/ His-tagged MEP50 (2 to 342) (unknown origin) expressed in baculovirus infected Sf21 cells using biotinylated H4R3 (Me1) peptide as substrate in presence of SAM preincubated for 60 mins followed by substrate addition after 150 mins by biochemical methylation assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 323.44, ALogP 2.89, HBA 3, HBD 1, PSA 58.69, QED 0.91
Compound (SMILES): CO[C@H]1CCN(Cc2c(C)cc(C)c3[nH]ccc23)[C@H](CO)C1
InChIKey: MBNDMTBONUNJAQ-GJZGRUSLSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B catalytic domain (D470 to L764 residues) assessed as inhibition of cleavage cobra venom factor (CVF):Bb complex pre-incubated for 1 hr before addition of C3 by ELISA
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 302.42, ALogP 2.76, HBA 3, HBD 2, PSA 48.49, QED 0.91
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1C[C@@]12CCN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: FHNMOTPPVMNTJS-FWVWFNHBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 517.67, ALogP 5.06, HBA 6, HBD 2, PSA 100.21, QED 0.33
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)N1CCC1
InChIKey: ATYBIYOPWVOJCA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.32, ALogP 3.17, HBA 2, HBD 1, PSA 48.99, QED 0.94
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(COCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: YPSQOIGPBAPUFM-HXUWFJFHSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 expressed in baculovirus infected Sf9 insect cells using FRET-labeled Ser/Thr 12 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.66, ALogP 4.99, HBA 8, HBD 2, PSA 109.59, QED 0.38
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1Cl)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIKey: QVTIRIJFGCTJFH-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 550.09, ALogP 7.11, HBA 2, HBD 5, PSA 84.74, QED 0.12
Compound (SMILES): Clc1ccc2c3c1SCCN3CCNC2
InChIKey: BDAIQBLBWRXCSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 240.76, ALogP 2.36, HBA 3, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): Nc1ccccc1C(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: VPOAQGNDBCUGJL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 388.45, ALogP 0.51, HBA 5, HBD 2, PSA 126.8, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)/C=C/c3c(-c4ccccc4)oc4ccccc4c3=O)cc1)CC2
InChIKey: TXHJNUBOOAATIS-WUKNDPDISA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of Pgp-mediated DOX resistance in human SW620/AD300 cells assessed as potentiation of DOX-induced cytotoxicity by measuring DOX IC50 at 1 uM incubated for 48 hrs by SRB assay (Rvb = 33.39 +/- 7.08 uM)
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 586.69, ALogP 6.73, HBA 6, HBD 1, PSA 81.01, QED 0.19
Compound (SMILES): CCC(CC)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COCC3)c1
InChIKey: INYZDEIOOLAMSY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 512.61, ALogP 5.03, HBA 7, HBD 3, PSA 114.05, QED 0.27
Compound (SMILES): CCCCc1c(O)n(-c2ccccc2OC)c(SCCC)nc1=O
InChIKey: CMVDDNKLIXSYDS-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 348.47, ALogP 3.79, HBA 6, HBD 1, PSA 64.35, QED 0.58
Compound (SMILES): CCCNS(=O)(=O)c1ccc(Oc2ccc(F)c(F)c2)cc1
InChIKey: PHEXDWOIPBLXMK-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 327.35, ALogP 3.45, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): COc1ccc(C(=O)N2C[C@@H](C)N(C(=O)c3ccc(C)cc3F)[C@H](C)C2)c(F)c1
InChIKey: DDVYRIQCNWCUFL-HUUCEWRRSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 402.44, ALogP 3.66, HBA 3, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): CC(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(C)C)c1
InChIKey: PMWQCOSEQIUURH-KRWDZBQOSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: Inhibition of recombinant human full-length His-tagged CAMK1D expressed in baculovirus expression system using autocamtide-2 as substrate preincubated for 15 mins followed by ATP addition and measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 396.54, ALogP 3.49, HBA 6, HBD 3, PSA 110.16, QED 0.69
Compound (SMILES): CN1CCC(N(C)c2nc(N(C)CCC#N)c3sccc3n2)CC1
InChIKey: JVWILFYYJUGFPA-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 344.49, ALogP 2.57, HBA 7, HBD 0, PSA 59.29, QED 0.83
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CC2CCN(CC3CSC4(S3)c3ccccc3-c3ccccc34)CC2)cc1
InChIKey: ZPDGXPJTUJZHBL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human Sigma 1 receptor by radioligand displacement assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 443.68, ALogP 6.67, HBA 3, HBD 0, PSA 3.24, QED 0.44
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)c2C)cc(OC)c1OC
InChIKey: RPZNNVBZIMEQNF-HDICACEKSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 447.58, ALogP 4.94, HBA 6, HBD 1, PSA 55.85, QED 0.58
Compound (SMILES): CCC(O)CNCc1ccnc2ccc(OC)cc12
InChIKey: VJKNDSDPZOBVFW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) assessed as phosphorylation of MYPT1 using Tetramethylbenzidine as substrate in presence of ATP
Measurement: IC50 = 8.02 nM (pChEMBL 8.100000381469727)
Descriptors: MW 260.34, ALogP 2.1, HBA 4, HBD 2, PSA 54.38, QED 0.83
Compound (SMILES): Cc1cc(-c2ccnc3[nH]ncc23)cnc1OCC12CCC(N)(CC1)CC2
InChIKey: DWTASGLRYAARGP-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl)amino)-6-oxohexyl)-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium trifluoroacetate from biotinylated human TLR8 extracellular domain (27 to 827 residues) expressed in Drosophila S2 cells after 30 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 363.47, ALogP 3.76, HBA 5, HBD 2, PSA 89.71, QED 0.74
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(OCCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: QCAAUOYUXPHLKT-QJMCPCMJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 92.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 584.76, ALogP 7.2, HBA 5, HBD 1, PSA 54.82, QED 0.21
Compound (SMILES): COc1ccc([C@H]2O[C@@H](O)[C@H]3[C@@H]2C(=O)O[C@@H]3c2cc(OC)c3c(c2)OCO3)cc1OC
InChIKey: VBRSHBGIUDRWEJ-FEEZOJJESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine as substrate preincubated for 30 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 430.41, ALogP 2.36, HBA 9, HBD 1, PSA 101.91, QED 0.72
Compound (SMILES): Cc1sc2ncnc(SCC(=O)N3CC(=O)N(CC(F)(F)F)C3)c2c1Cl
InChIKey: GZEFMCFOTZOIMD-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 424.86, ALogP 2.94, HBA 6, HBD 0, PSA 66.4, QED 0.56
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCCC3)n2)cc1
InChIKey: LPTLAGGCZBHKGC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 351.33, ALogP 2.94, HBA 5, HBD 2, PSA 84.14, QED 0.88
Compound (SMILES): O=C(NCC1CCOC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12
InChIKey: QIJHQFDCIITVAM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant full length human N-terminal GST-tagged GSK3beta (1 to 420 end residues) expressed in baculovirus expression system using unphosphorylated peptide as substrate incubated enzyme-substrate mixture for 90 mins in presence of ATP by LANCE assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 357.36, ALogP 3.27, HBA 3, HBD 2, PSA 67.01, QED 0.75
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@H]1C/C=C/CCC(=O)Nc2ccccc2-c2c[nH]c1n2
InChIKey: KNMYTKBMAVTCTO-VWNUUUMFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of recombinant human activated coagulation factor XI using pyro-Glu-Pro-Arg-pNA as substrate by spectrophotometry
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 514.98, ALogP 4.26, HBA 7, HBD 3, PSA 130.48, QED 0.28
Compound (SMILES): O=S(=O)(Nc1ncc(F)cn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cn1
InChIKey: JWOQCNKFIKAZAI-LJQANCHMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 548.49, ALogP 5.55, HBA 6, HBD 1, PSA 94.07, QED 0.33
Compound (SMILES): O=C(On1nnc2ccccc21)c1cc[nH]c1
InChIKey: PNKVRKKJLPVSKP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2 deacetylation activity (unknown origin) using H3K9Ac ( 4 to 15 residues) as substrate by HPLC analysis
Measurement: IC50 = 56600 nM (pChEMBL 4.25)
Descriptors: MW 228.21, ALogP 1.03, HBA 5, HBD 1, PSA 72.8, QED 0.66
Compound (SMILES): COc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCC3c2cccc(C(F)(F)F)c2)cnn1
InChIKey: WJRSPOWALNCZHK-QUZQCTOXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 513.57, ALogP 4.74, HBA 8, HBD 1, PSA 80.99, QED 0.53
Compound (SMILES): N#Cc1ccc2c(c1)oc(=O)n2[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1
InChIKey: SHHNROIKERFQDX-WKILWMFISA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 469.89, ALogP 4.28, HBA 9, HBD 0, PSA 115.42, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccc(F)c(F)c2)c(CN2CCNCC2)c1
InChIKey: DHKPQNCAIVPMFK-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 382.44, ALogP 1.76, HBA 5, HBD 3, PSA 87.46, QED 0.73
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC3CCC3)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: XKUBCFINAZOHRR-VBQAUJNGSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 2326.77
Compound (SMILES): CCCCNC(=O)C(C)(C)Oc1ccc(CCOc2ccc(NC(=O)Nc3ccccc3)cc2)cc1
InChIKey: WIGVJWVVWSUJEX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells assessed as inhibition of Wy14,643-induced receptor transactivation incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 489.62, ALogP 6.03, HBA 4, HBD 3, PSA 88.69, QED 0.27
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(C)=O)C4)cc(C)nn23)cc1F
InChIKey: XOPZGRGTLBTEHS-MRXNPFEDSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 397.45, ALogP 2.88, HBA 6, HBD 1, PSA 71.76, QED 0.73