lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CN(C(=O)OCCCO[N+](=O)[O-])CCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: LMTKQTBKNSUWRT-AWEZNQCLSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 25.13 nM (pChEMBL 7.599999904632568)
Descriptors: MW 470.48, ALogP 2.19, HBA 8, HBD 0, PSA 132.18, QED 0.34
Compound (SMILES): CN(CCC1CCN(Cc2ccccc2)CC1)Cc1c[nH]c2ccccc12
InChIKey: ATYAJEFBBFWWBL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 33890 nM (pChEMBL 4.46999979019165)
Descriptors: MW 361.53, ALogP 4.9, HBA 2, HBD 1, PSA 22.27, QED 0.65
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(CCCCCC(=O)NO)c2n1
InChIKey: BWJZCCYISKKVKL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 330.35, ALogP 1.73, HBA 8, HBD 3, PSA 132.09, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)C(Oc1cccc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)c1)=NCN2
InChIKey: LAJYPJXJBKSHGY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 536.96, ALogP 6.39, HBA 6, HBD 3, PSA 76.14, QED 0.33
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)C[C@H]1C
InChIKey: FHRKRGDHMCCDEO-LLVKDONJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 327.39, ALogP 1.49, HBA 6, HBD 2, PSA 95.58, QED 0.87
Compound (SMILES): CC(=O)N1CCC(n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(C)ccc4n3)cn2)CC1
InChIKey: PRHMEKQSBYHXGX-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in IL1-stimulated human KARPAS-299 cells assessed as fluorescence intensity
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 436.52, ALogP 2.42, HBA 9, HBD 2, PSA 109.97, QED 0.63
Compound (SMILES): O=C(OCc1ccccc1)N1CCCCC1c1cccc(N2CCN(CCCO)CC2)c1
InChIKey: XAOGFGMCKFYYEE-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 transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 437.58, ALogP 4.05, HBA 5, HBD 1, PSA 56.25, QED 0.71
Compound (SMILES): CNCc1c(Cl)cccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: QODCCOQDROIBJO-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO in human HL-60 cells measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 334.83, ALogP 2.81, HBA 4, HBD 3, PSA 65.61, QED 0.64
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@H]4[C@@H](C2)N(S(=O)(=O)c2ccccc2N(C)C)CC[C@@]341
InChIKey: HRJOGQLVJXHXEW-QHVAUOSFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2R (unknown origin) by cell-based calcium assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 603.74, ALogP 4.32, HBA 7, HBD 0, PSA 92.53, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1CCC2(CCN(C)CC2)CC1
InChIKey: AUDROAFVYMEAJS-OQUNMALSSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST tagged recombinant human JAK2 expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 1065 nM (pChEMBL 5.96999979019165)
Descriptors: MW 585.11, ALogP 3.22, HBA 10, HBD 3, PSA 121.31, QED 0.42
Compound (SMILES): Cc1c(/C=C/C2=CC(/C=C/c3cnn(-c4ccccc4)c3C)=[O+][B-](F)(F)O2)cnn1-c1ccccc1
InChIKey: DDFFGVTUEQJYQK-WXUKJITCSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human amyloid beta (1 to 40) monomer measured by fluorescence assay
Measurement: Kd = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 484.32
Compound (SMILES): CN1C(=O)CCc2cc3cc(c21)OCCOC[C@H]1CN(C(=O)CCC(=O)NCCCOCCOCCOc2cccc4c2C(=O)N(C2CCC(=O)NC2=O)C4=O)CCN1c1ncc(Cl)c(n1)N3
InChIKey: YQWUMLVLLIWGQJ-UYEDPJPISA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 BTP domain measured by cell reporter assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 946.41, ALogP 2.01, HBA 16, HBD 3, PSA 240.47, QED 0.15
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3ccnc(Br)c3)ccc21
InChIKey: VPQPYKVLRGMPMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 423.29, ALogP 2.72, HBA 5, HBD 2, PSA 107.08, QED 0.63
Compound (SMILES): Nc1nc(Oc2ccc(NC(=O)N[C@@H](CC(=O)c3ccccc3)C(=O)O)cc2)c2cc[nH]c2n1
InChIKey: MPEMLIMSVBCELK-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 pseudokinase domain (unknown origin) V617F mutant expressed in Sf9 cells and measured upto 30 mins by competitive fluorescence polarization assay
Measurement: Kd = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 460.45, ALogP 3.18, HBA 7, HBD 5, PSA 172.32, QED 0.25
Compound (SMILES): O=C(O)c1cccc(C(=O)NCc2ccc(C(=O)NNC(=O)[C@H]3O[C@@H]3C(=O)C(Cc3cccc4ccccc34)Cc3cccc4ccccc34)cc2)c1
InChIKey: DWGOSLBFCVUXMO-RGULYWFUSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of human SENP2 using QTGG-AFC as substrate by fluorescence based analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 705.77, ALogP 5.82, HBA 6, HBD 4, PSA 154.2, QED 0.09
Compound (SMILES): COc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIKey: QNEHNWQLUIOPIY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin) measured in presence of 10 uM ATP
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 368.34, ALogP 3.42, HBA 5, HBD 2, PSA 76.14, QED 0.74
Compound (SMILES): Nc1ncc2c(n1)-c1c([nH]c3ccc(-c4ccc(F)cc4)cc13)CC2
InChIKey: SARRTHAKOFJRJD-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 330.37, ALogP 4.11, HBA 3, HBD 2, PSA 67.59, QED 0.55
Compound (SMILES): CC(C)c1cnc(N2C[C@H](O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: KJOROGDGEGQERG-YSHIBNCASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant wild type human EGFR expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 4503 nM (pChEMBL 5.349999904632568)
Descriptors: MW 481.58, ALogP 3.16, HBA 9, HBD 3, PSA 110.53, QED 0.51
Compound (SMILES): Cc1nnc(SC(=O)c2ccc(C#Cc3ccccc3)o2)s1
InChIKey: QBKCBYWSUOLQKC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 assessed as inhibition constant using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: Ki = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 326.4, ALogP 3.77, HBA 6, HBD 0, PSA 55.99, QED 0.53
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)CCNC(=O)CCl)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(N2CCOCC2)cc1
InChIKey: XOLRYZWHEBXSHS-NSOVKSMOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 671.24, ALogP 1.79, HBA 7, HBD 5, PSA 157.97, QED 0.17
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc(O)cc4F)cc3c2n1C1CCN(C)CC1
InChIKey: DVFMICYNFCTGSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 390.46, ALogP 4.67, HBA 5, HBD 1, PSA 54.18, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](n2nncc2-c2cccc(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: RTWLOWZRCWIXHF-WHCFWRGISA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of His-tagged recombinant mouse Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 522.87, ALogP 2.13, HBA 10, HBD 3, PSA 131.34, QED 0.34
Compound (SMILES): O=C(O)[C@@H]1CCCN(CC/C=C/c2ccccc2-c2ccc(Cl)cc2Cl)C1
InChIKey: QQNWSPUETZHQIX-OPQSBORISA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT-1 assessed as inhibition constant
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 404.34, ALogP 5.86, HBA 2, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)C(O)C(O)NCCOCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: FCOGGRDTJHDYTB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1090.97
Compound (SMILES): CC(SCc1ccccc1)C(NC(=O)c1ccccc1)C(=O)O
InChIKey: QCEXTMFEHJRYKY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at yeast Gal4-fused human PPARgamma transfected in human HepG2 cells assessed as transactivation by measuring beta-galactosidase activity incubated for 20 hrs by luminometry
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 329.42, ALogP 3.19, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): COc1ccc(-c2ccc3ncc4nc(C)n(-c5ccc(F)cc5)c4c3c2)cc1
InChIKey: FNQNEYRWYZWPEN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 321.5 nM (pChEMBL 6.489999771118164)
Descriptors: MW 383.43, ALogP 5.7, HBA 4, HBD 0, PSA 39.94, QED 0.4
Compound (SMILES): Fc1ccc(N2CCN(Cc3ccn4c(CC5CC5)nnc4c3C(F)(F)F)CC2)c(Cl)c1
InChIKey: FUPFZSXLRZEBDW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGlu2 receptor (unknown origin) expressed in human Flp-In-T-REx-293 cells by luciferase based GloSensor cAMP Assay
Measurement: EC50 = 2353 nM (pChEMBL 5.630000114440918)
Descriptors: MW 467.9, ALogP 4.82, HBA 5, HBD 0, PSA 36.67, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(C3=NCCCN3)cc2)cc1NC(=O)Nc1ccc(C2=NCCCN2)cc1
InChIKey: WLANHMFXPXFNQR-UHFFFAOYSA-N
Target: RuvB-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y230
Assay: Inhibition of full length recombinant His6 tagged human RUVBL2 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 540.63, ALogP 4.46, HBA 7, HBD 6, PSA 140.27, QED 0.26
Compound (SMILES): COc1cc2nc(NCCCN3CCOCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: SSKYMUOQDBRVKO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) assessed as reduction in substrate methylation using histone H3 and SAM as substrate measured after 15 to 60 mins by microfluidic capillary electrophoresis analysis
Measurement: Ki = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 520.68, ALogP 3.86, HBA 9, HBD 2, PSA 84.01, QED 0.37
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(Oc2ccccc2)c1
InChIKey: HCABRSGOYONOEJ-MDZDMXLPSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 in HEK-Blue hTLR4 cells assessed as inhibition of LPS-induced receptor activation preincubated with LPS followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 241.25, ALogP 3.73, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): CCN(CC)Cc1ccc(/C=C2\Cc3cc(OC)ccc3C2=O)cc1
InChIKey: RCWXHDBGQZGVNI-XDHOZWIPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as reduction in 4-hydroxyquinoline level using kynuramine as a substrate preincubated for 5 mins followed by substrate addition by spectrofluorimetric analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 335.45, ALogP 4.36, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): Fc1ccccc1-c1ccc(NC[C@@H]2CC23CCN(CC2CCOCC2)CC3)nn1
InChIKey: LNVDAQRWAWRQOW-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 410.54, ALogP 4.22, HBA 5, HBD 1, PSA 50.28, QED 0.77
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)NC6CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: QODYZKWZGTUWKT-WVRTZRCQSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Mus musculus
UniProt: Q61503
Assay: Inhibition of mouse CD73 assessed as reduction in inorganic phosphate release upon substrate hydrolysis using AMP/ATP as substrate incubated for 1 hr followed by substrate addition and measured after 2 hrs by malachite green reagent based colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 539.8, ALogP 7.99, HBA 3, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4I)ccc3o2)cc1
InChIKey: YBYPRHRZISAFEZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma in human RT112/84-FABP4 cells assessed as reduction in PPARgamma transactivation measured by Nanoluciferase reporter gene assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 513.29, ALogP 5.82, HBA 5, HBD 1, PSA 98.27, QED 0.21
Compound (SMILES): Cc1cc(-c2cccc(S(N)(=O)=O)c2)ccc1-c1c(-c2ccncc2)n[nH]c1C
InChIKey: DWSADSSMZPDBSA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 404.5, ALogP 4.07, HBA 4, HBD 2, PSA 101.73, QED 0.54
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2cccc(O)c2)o1
InChIKey: DEFUQEYGXTTXJH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NADH measured after 10 mins by HPLC method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 307.35, ALogP 4.24, HBA 3, HBD 1, PSA 53.68, QED 0.79
Compound (SMILES): O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(F)cc(C#Cc3ccc(CN4CCC(O)CC4)cc3)cc2C1=O
InChIKey: FTRZCCMLFPUDEZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 610.72, ALogP 4.12, HBA 8, HBD 2, PSA 103.59, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cc(Cl)ccc1Cl)c1ccccc1)B(O)O
InChIKey: IHZUWEWVSFPMAS-ROUUACIJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit (unknown origin) using Suc-LLVY-AMC as flurogenic substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 437.13
Compound (SMILES): O=C(CN[C@H]1C[C@@H]1c1cc(F)cc(F)c1OCc1cccnc1F)N1CCC2(CCNC2)CC1
InChIKey: AOUYVKAMPAJOPE-NQIIRXRSSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as inhibitory constant using Histone H3(1-20)K4me2 peptide as substrate incubated for 10 mins followed by substrate addition by peroxidase-coupled reaction assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 474.53, ALogP 3.13, HBA 5, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)[C@H]2CC[C@@H](c3ccncc3)CC2)c1
InChIKey: IQNOBOSIDWEVKC-NUJGCVRESA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Inhibition of full length recombinant N-terminal GST-tagged human PKG expressed in baculovirus infected Sf9 insect cells using RSK as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 338.45, ALogP 4.24, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): O=C(Nc1ccn(-c2cncc(F)c2)n1)C1(c2ccc(Cl)cc2)CC1
InChIKey: GIJAGVVUINZQIV-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 356.79, ALogP 3.73, HBA 4, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(N=C=S)cc3)[nH]c2c1=O
InChIKey: BPJQQDPYIWZQJP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cell membrane preincubated for 4 hrs followed by [3H]PSB-603 addition and measured after 0.5 hrs by radioligand displacement assay
Measurement: Ki = 0.6607 nM (pChEMBL 9.180000305175781)
Descriptors: MW 327.37, ALogP 2.22, HBA 6, HBD 2, PSA 95.9, QED 0.57
Compound (SMILES): CCCc1ccc(S(=O)(=O)NC(=O)OCCCC(F)(F)F)c(-c2ccc(Cn3c(C(C)(C)C)nc4ccccc43)cc2)c1
InChIKey: IFNOXIVCXLZZNA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT2R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 615.72, ALogP 7.76, HBA 6, HBD 1, PSA 90.29, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: VIXASABXXQAZHN-DMYQYOQPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as stimulation intracellular calcium mobilization measured after 180 secs by Fluo-3-AM dye based fluorescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 3265.68
Compound (SMILES): COc1cc(OC)c(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1OC.Cl
InChIKey: FHMZWORIRREHNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 372.85, ALogP 4.08, HBA 4, HBD 2, PSA 55.51, QED 0.72
Compound (SMILES): COc1ccc(OCc2nn3c(-c4ccc(Br)cc4)nnc3s2)cc1
InChIKey: MBHOTGNJINNDPM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome in presence of NADPH measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 417.29, ALogP 4.2, HBA 7, HBD 0, PSA 61.54, QED 0.49
Compound (SMILES): C[C@H]1CC[C@@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)CO)C5)nc32)CC1
InChIKey: BBUVDDPUURMFOX-MAEOIBBWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 471.57, ALogP 3.75, HBA 8, HBD 2, PSA 109.06, QED 0.47
Compound (SMILES): COc1ccc(C2(C(=O)N3C[C@H](O)C[C@@H]3C(=O)Nc3cccc4[nH]ncc34)CCCC2)cc1
InChIKey: UQKNCQXHKZNFDX-VGOFRKELSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 in human LK2 cells assessed as reduction in intracellular histone H3 acetylation at lysine 27 residue incubated for 3 hrs by chemiluminescence based ELISA
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 448.52, ALogP 2.98, HBA 5, HBD 3, PSA 107.55, QED 0.56
Compound (SMILES): COc1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: YQSNGENSKDWUNV-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 440.55, ALogP 4.5, HBA 5, HBD 2, PSA 84.41, QED 0.33
Compound (SMILES): Cn1cc(S(N)(=O)=O)c2cc(NC(=O)c3ccnc(O)c3)ccc21
InChIKey: FXTSYVWTYWOYBM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 346.37, ALogP 1.18, HBA 6, HBD 3, PSA 127.31, QED 0.66
Compound (SMILES): CCC1(CC)CC(=O)N([C@@H]2CCOc3ccc(C(=O)N[C@H]4CCCOc5ccccc54)cc32)C(=N)N1
InChIKey: CTDJSVJRZFOZMC-FCHUYYIVSA-N
Target: Plasmepsin IX (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8ILG2
Assay: Inhibition of Plasmodium falciparum 3D7 HA-glms-tagged PMIX using DABCYL-HSFIQEGKEE-EDANS as substrate measured after 2 hrs by FRET assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 490.6, ALogP 4.47, HBA 5, HBD 3, PSA 103.75, QED 0.57
Compound (SMILES): Oc1ccc(Oc2ccccc2Cl)c(Cc2cc(O)no2)c1
InChIKey: YENZLOICJNDRKG-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.73, ALogP 4.12, HBA 5, HBD 2, PSA 75.72, QED 0.76
Compound (SMILES): C[C@H](CN)Oc1ccc2ncc(-c3cc4ccccc4o3)n2n1
InChIKey: CMDIADSAZCFCCT-LLVKDONJSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of human recombinant MNK2 by TR-FRET assay
Measurement: IC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 308.34, ALogP 2.87, HBA 6, HBD 1, PSA 78.58, QED 0.63
Compound (SMILES): O=C(Nc1ccc(C2CCC3(CC2)CC(C(=O)O)C3)cc1)c1nnc(Nc2ccc(F)c(F)c2)o1
InChIKey: KUTLXSJPJBJARC-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 in serum starved HEK293 cells assessed as inhibition of triglyceride synthesis incubated for 20 mins followed by 13C-addition of 13C-oleic acid pre-complexed with BSA for 120 mins by LC-MS-based mass spectrophotometric analysis
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 482.49, ALogP 5.48, HBA 6, HBD 3, PSA 117.35, QED 0.43
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccccc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: GAMHYLRQXHJKEU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR2 (399 to 821 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 2.91 nM (pChEMBL 8.539999961853027)
Descriptors: MW 348.41, ALogP 3.76, HBA 4, HBD 2, PSA 75.82, QED 0.56
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CC(=O)NC(c1nc3c(C(N)=O)cccc3[nH]1)C(C)C)C(=O)N2
InChIKey: ZYPRPLRGMSHRRW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1/2 (unknown origin)
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 591.67, ALogP 5.38, HBA 6, HBD 4, PSA 159.24, QED 0.19
Compound (SMILES): Clc1ccc(-n2ccnn2)c(Cl)c1Cl
InChIKey: SPCKDTZYQJUULE-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 248.5, ALogP 3.23, HBA 3, HBD 0, PSA 30.71, QED 0.73
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)C1CC1
InChIKey: KQBIQSVMSPEZDP-HJNYFJLDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.45, ALogP 4.53, HBA 3, HBD 1, PSA 38.05, QED 0.88
Compound (SMILES): NOCc1cccc(-c2ccccc2)c1
InChIKey: DIOKUIVETKFPBQ-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 assessed as inhibition constant using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 199.25, ALogP 2.74, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)NCCO)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: WZCBLTWNSIBERN-JTRCCZFSSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Mus musculus
UniProt: Q61503
Assay: Inhibition of mouse CD73 assessed as reduction in inorganic phosphate release upon substrate hydrolysis using AMP/ATP as substrate incubated for 1 hr followed by substrate addition and measured after 2 hrs by malachite green reagent based colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 543.79, ALogP 6.82, HBA 4, HBD 3, PSA 95.86, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: LDWMKDFWGODMEQ-UJARKJSPSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 5173 nM (pChEMBL 5.289999961853027)
Descriptors: MW 995.1, ALogP -0.77, HBA 13, HBD 10, PSA 382.15, QED 0.04
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)C(N)=O
InChIKey: FQLMUWHQCCKUEO-NPFMKCIRSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1321.32
Compound (SMILES): Cc1nnc(SC(=O)c2cc3ccccc3[nH]2)o1
InChIKey: XSSISSHDAZOWJY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 assessed as inhibition constant using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 259.29, ALogP 2.79, HBA 5, HBD 1, PSA 71.78, QED 0.72
Compound (SMILES): Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)cc5Cl)C4)nn3)nc2s1
InChIKey: RIXBMLAVFFOVIP-BONVTDFDSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 118.09 nM (pChEMBL 6.929999828338623)
Descriptors: MW 475.37, ALogP 3.38, HBA 9, HBD 3, PSA 123.64, QED 0.41
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc(NCc4ccncc4)c([N+](=O)[O-])c3)cc2)cc(C)c1Cl
InChIKey: LHJJUWPFTJRQBD-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 731.62, ALogP 7.83, HBA 10, HBD 2, PSA 158.35, QED 0.1
Compound (SMILES): COc1cccc(Cn2cnc3cc(-c4nnc(N)s4)ccc32)c1
InChIKey: QPEFMWKITUBULV-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human QC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 337.41, ALogP 3.19, HBA 7, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCC(=O)N4CCC(NC(=O)Nc5ccc(OC(F)(F)F)cc5)CC4)c3[C@H](C1)C2
InChIKey: VPHLBLQNXMWQOL-XZOQPEGZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 240 sec by Ellman's method
Measurement: IC50 = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 670.18, ALogP 8.18, HBA 5, HBD 3, PSA 95.59, QED 0.16
Compound (SMILES): O=C1NC(N2CCOCC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: DHUALHRRYFDDKC-XFFZJAGNSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 301.3, ALogP 0.57, HBA 6, HBD 1, PSA 72.39, QED 0.77
Compound (SMILES): Cc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)cc1.Cl
InChIKey: UAMGBBJUUQZBNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 280.35, ALogP 3.85, HBA 1, HBD 2, PSA 27.82, QED 0.7
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc3c(c2)Cc2ccccc2-3)[C@H]1NC(C)=O
InChIKey: MNTXCHSEGWLZKU-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus A/Anhui/1/2005 (H5N1) Neuraminidase H274Y mutant using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 462.59, ALogP 4.21, HBA 4, HBD 3, PSA 87.66, QED 0.44
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)c(F)c1F
InChIKey: UURKAWJUJKCQFN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 426.45, ALogP 4.04, HBA 4, HBD 2, PSA 101.73, QED 0.51
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(Cl)ccc3-c3ccnn3C)o2)cc1OC
InChIKey: CSHDCPRMVAQULX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 in HEK cells expressing Galpha15 assessed as inhibition of L-AP4-induced response measured by calcium mobilization assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.83, ALogP 4.47, HBA 7, HBD 0, PSA 75.2, QED 0.49
Compound (SMILES): O=C(Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Br)cc5)C4)nn3)nc2s1)C1CC1
InChIKey: LHVHGXVPJPMLFB-YJBOKZPZSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 33.28 nM (pChEMBL 7.480000019073486)
Descriptors: MW 553.45, ALogP 3.6, HBA 9, HBD 3, PSA 126.72, QED 0.33
Compound (SMILES): C[C@H](F)Cn1ccc2nc(Nc3cnn(C4CC5(C4)CN(C)C5)c3)nc(NC3(C)CC3)c2c1=O
InChIKey: SZCLPNYLGLGFBB-HNNXBMFYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in IL1-stimulated human KARPAS-299 cells assessed as fluorescence intensity
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 466.57, ALogP 3.32, HBA 9, HBD 2, PSA 92.9, QED 0.55
Compound (SMILES): CCOc1ccc2[nH]c3c(c2c1)CCN1C[C@@H]2C[C@H](CC)[C@H]1[C@H]3C2
InChIKey: VCINYOPLVAFQAJ-GOVYDOAXSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of rat VMAT2 transfected in HEK cells using FFN206 as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by fluorescence plate reader assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 324.47, ALogP 4.33, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): COc1ccc2ncc(F)c(/C=C\CN3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIKey: YOYJNWLSAZAWII-YYMZATOTSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity using pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 487.62, ALogP 4.32, HBA 7, HBD 1, PSA 65.9, QED 0.45
Compound (SMILES): COCOc1ccc(CN2CCc3cc(NC(=S)NCC(C)(C)C)ccc32)cc1
InChIKey: FSUNZGRBBQCVRF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation preincubated for 15 mins followed by A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 413.59, ALogP 4.56, HBA 4, HBD 2, PSA 45.76, QED 0.51
Compound (SMILES): CCc1c(C)c2n(c1C)[B-](F)(F)[N+]1=C3C=CC=C(NCCCCN4CCN(c5cccc(Cl)c5Cl)CC4)N3[B-](F)(F)[N+]1=C2
InChIKey: NZBZRVLCAAQXCD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin) by radioligand displacement assay
Measurement: Ki = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 638.16
Compound (SMILES): CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OC)[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])[C@H](OC)[C@H]4OC(C)=O)[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OC)[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PCGIERIWMDXVSL-UGRKVKMPSA-B
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of heparin binding to factor 10a using chromogenic substrate incubated for 7 min by absorbance based assay
Measurement: IC50 = 1126 nM (pChEMBL 5.949999809265137)
Descriptors: MW 1755.47
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2F)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: HRRDAKFGCDGSOC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 485.56, ALogP 4.6, HBA 4, HBD 3, PSA 90.12, QED 0.37
Compound (SMILES): O=C(/C=C/C1CCN(CCc2c[nH]c3ccccc23)CC1)NO
InChIKey: ULPMTANVOCUWOD-AATRIKPKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using ZMAL (Z-(Ac)Lys-AMC as substrate incubated for 20 mins and measured by homogenous fluorescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 313.4, ALogP 2.48, HBA 3, HBD 3, PSA 68.36, QED 0.45
Compound (SMILES): CC#Cc1ccc2c(=O)[nH]c(CSc3ccc(C(=O)O)cc3)nc2c1C
InChIKey: RMIJZTKTCJJVSA-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin)
Measurement: IC50 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 364.43, ALogP 3.59, HBA 4, HBD 2, PSA 83.05, QED 0.55
Compound (SMILES): O=C1CCCC[C@@H]1[C@H](Nc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIKey: TYYDEHXPYJDRRM-QFBILLFUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: IC50 = 17.54 nM (pChEMBL 7.760000228881836)
Descriptors: MW 324.38, ALogP 4.51, HBA 4, HBD 1, PSA 72.24, QED 0.65
Compound (SMILES): COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(Oc4ccccc4)cc3)cc12
InChIKey: NUAFQTOBMYYSNS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human TR beta LBD (202 to 461 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 460.44, ALogP 4.35, HBA 7, HBD 3, PSA 127.21, QED 0.35
Compound (SMILES): O=C(c1ccc(OCCN2C(=O)CCC2=O)cc1)c1c(-c2ccc(O)cc2)oc(=O)c2cc(O)ccc12
InChIKey: SJMGCXWKUIFYIG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin)
Measurement: IC50 = 5732 nM (pChEMBL 5.239999771118164)
Descriptors: MW 499.48, ALogP 3.63, HBA 8, HBD 2, PSA 134.35, QED 0.29
Compound (SMILES): CCNNC(=O)c1ccc(NC(=O)Nc2cccc3cccnc23)cc1
InChIKey: NDRUASYWRNKBHK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 349.39, ALogP 3.13, HBA 4, HBD 4, PSA 95.15, QED 0.53
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)C(=O)c4ccc(C(C)C)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: VPTMSNZQMZOKPH-OXLSSNPSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 731.5 nM (pChEMBL 6.139999866485596)
Descriptors: MW 541.73, ALogP 6.32, HBA 5, HBD 0, PSA 48, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)N/N=C\c2ccc(F)cc2)cc1
InChIKey: IGXUDTCTDAGEHY-YVLHZVERSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenyl acetate as substrate preincubated for 5 mins followed by substrate addition by fluorescence based colorimetry assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 335.36, ALogP 2.38, HBA 4, HBD 2, PSA 87.63, QED 0.66
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC[C@H](O[C@H](CO)c4cc(Cl)cc(Cl)c4)[C@@H]3c3ccccc3)[nH]c2c1
InChIKey: SSOFDNCUHHHDAD-WEWMWRJBSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 540.45, ALogP 6.02, HBA 5, HBD 3, PSA 98.68, QED 0.25
Compound (SMILES): CN1CCC(n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(-c5nnc[nH]5)ccc4n3)cn2)CC1
InChIKey: FISYEFAUMKOLOZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in IL1-stimulated human KARPAS-299 cells assessed as fluorescence intensity
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 461.53, ALogP 2.07, HBA 11, HBD 3, PSA 134.47, QED 0.39
Compound (SMILES): C=C(C)C(=O)OCCOC(=O)C1=C(C)N(CCCCO)C(=S)NC1c1ccccc1
InChIKey: MLYVOBTZOWWPJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 432.54, ALogP 2.63, HBA 6, HBD 2, PSA 88.1, QED 0.25
Compound (SMILES): Cc1ccc2[nH]c(-c3cccc(OCCCCCCCC(=O)O)c3)nc2c1
InChIKey: DUNWHCZQVGYSJO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma measured by dual luciferase reporter gene assay
Measurement: EC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 366.46, ALogP 5.34, HBA 3, HBD 2, PSA 75.21, QED 0.47
Compound (SMILES): Cc1cc(-c2n[nH]c(C)c2-c2ccc(-c3ccc(S(N)(=O)=O)c(C)c3C)cc2)ccn1
InChIKey: QNJVXCNPCBDCRT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 432.55, ALogP 4.69, HBA 4, HBD 2, PSA 101.73, QED 0.49
Compound (SMILES): COc1cc2ccn(C/C=C/C(=O)Nc3ccccc3)c(=O)c2cc1OC
InChIKey: JANOHAAHODFMQZ-RMKNXTFCSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteosome beta2c subunit (unknown origin) assessed as substrate hydrolysis using Boc-Leu-Arg-Arg-AMC as fluorogenic substrate at 100 uM
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 364.4, ALogP 3.21, HBA 5, HBD 1, PSA 69.56, QED 0.68
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4c(c5cc(O)ccc5n4C)CCN(C2)[C@@H]13.Cl
InChIKey: DDJKPXFJUAJWME-JTWBLITDSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of rat VMAT2 transfected in HEK cells using FFN206 as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by fluorescence plate reader assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 310.44, ALogP 3.64, HBA 3, HBD 1, PSA 28.4, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc(Nc3ccc(-c4ccsc4)cn3)nc2Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: IKADAAAFTZQKFR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 101.5 nM (pChEMBL 6.989999771118164)
Descriptors: MW 546.58, ALogP 7.73, HBA 7, HBD 3, PSA 91.83, QED 0.19
Compound (SMILES): c1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: YCKACRNXVWJWBX-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 210.24, ALogP 2.7, HBA 3, HBD 2, PSA 53.6, QED 0.68